53rd SANIBEL SYMPOSIUM February 17-22, 2013

King and Prince Golf Resort, St. Simons Island, GA

53rd Sanibel Symposium Honoring

Roberto Car

Michele Parrinello

February 17 through February 22, 2013

The King and Prince Beach and Golf Resort

St. Simons Island, Georgia, USA

Sponsors

Dell-Intel

IBM

ARO

Taylor and Francis

University of Florida Quantum Theory Project

Cover Photo taken by Kerri Matson

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Registration Office Hours

Saturday, February 16 2:00pm - 6:00pm

Sunday, February 17 8:30am - 5:30pm

Monday, February 18 8:30am - 5:30pm

Tuesday, February 19 8:30am - 5:30pm

Wednesday, February 20 8:30am - 5:30pm

Thursday, February 21 8:30am - 12:30pm

Friday, February 22 8:30am - 12:30pm

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Plenary Session Schedule Inside Front Cover

Registration Desk Office Hours i

Table of Contents ii

Welcome 1

Award Winners 2

Procedures & Practical Matters 3

Assistance 3

Proceedings Contribution Instructions 3

Poster Session Instructions 4

Plenary Session Instructions 5

Social Activities 6

Sanibel Symposium Staff 7

Donor Information 8

Donors 9

PROGRAM- All Plenary Sessions will be held in the Lanier Ballroom. All Poster Sessions with introductions in the Lanier Ballroom and then the posters are displayed in the Solarium. 10

Sunday, February 17

Plenary I- New Developments in DFT 11

Plenary II- Novel Quantum Chemistry 11

Welcome Wine and Cheese Reception Delegal Room 9:00-11:00pm

*2 drink tickets provided

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Monday, February 18

Plenary III- CAR-PARRINELLO: DYNAMICS I 11

Plenary IV- CAR-PARRINELLO: DYNAMICS II 12

Plenary V- METADYNAMICS 12

Poster I 12

Poster II 13

Tuesday, February 19

Plenary VI- DYNAMICAL APPLICATIONS I 14

Plenary VII- DYNAMICAL APPLICATIONS II 15

Plenary VIII- C-P: HONOREE PRESENTATION 15

6:00- 7:00pm, Cocktail Hour- Patio (weather permitting) 7:00-10:00pm Banquet Dinner- Delegal Room

*tickets required Wednesday, February 20

Plenary IX- DENSITY MATRIX DEVELOPMENTS 15

Plenary X- ELECTRONIC STRUCTURE THEORY 16

Plenary XI- MATERIALS 16

Poster III 16

Poster IV 17

Thursday, February 21

Plenary XII- DYNAMICS AND THEORY 18

Plenary XIII- QUANTUM CHEMISTRY 19

Plenary XIV- MOLECULAR QUANTUM CHEMISTRY 19

Poster V 19

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Friday, February 22

Plenary XV- Q.C. OF EXTENDED SYSTEMS 20

Plenary XVI- NORMAN MARCH SYMPOSIUM 21

Farewell Awards Banquet Dinner 7:00-10:00pm, Delegal Room

*tickets required

List of Participants 22

Poster Session Schedule Inside Back Cover

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Welcome to the 53rd Sanibel Symposium! We hope you find the professional program rich and valuable and that you benefit from personal discussion with other leading scientists in quantum chemistry, biomolecular chemistry, and chemical physics.

The 18 Plenary Session topics were chosen by the organizers to focus on as many current topics as time allows. The Symposia have their own special character, with features that have their roots in the original Sanibel Island meetings. As always, we appreciate suggestions for Plenary Session topics and ways to improve the Sanibel Symposium.

Social activities are summarized on page 1-4. The St. Simons area offers many fine restaurants and recreational activities. You will find a map of the island and a brief description of the historical spots on the island at the registration desk.

We acknowledge with thanks the support of the Sponsors of the 53rd Sanibel Symposium. Thanks to the generous contributions from Dell-Intel, IBM, ARO, and Taylor and Francis, we are pleased to award competitive stipends to support participation in the Symposium.

For the 53rd Sanibel Symposium, we have received support from:

Dell-Intel

IBM

Army Research Office/Army Research Laboratory

Taylor and Francis

University of Florida Quantum Theory Project

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THE ORGANIZERS OF THE 53RD SANIBEL SYMPOSIUM PRESENT THE 2013 AWARD WINNERS

Dell-Intel Young Investigator

Prof. Andrei Kryjevski, North Dakota State University

Dell-Intel Sanibel Award Outstanding Quantum Theory Project Graduate 2012

Dr. Tom Watson, Princeton University

IBM-Löwdin Postdoctoral Associates

Dr. Johannes Hachmann, Harvard University

Dr. Muhammad Shabbir, Osaka University

Dr. Jiangchao Chen, The University of South Dakota

IBM-Zerner Graduate Students

Ms. Stephanie Jensen, University of South Dakota

Mr. Félix S. Moncada A., Universidad Nacional de Colombia

Mr. Rubén Darío Guerrero, Universidad Nacional Bogota - Colombia

Dell-Intel O'Brien Undergraduate Student

Ms. Mary Hedrick, North Dakota State University

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PROCEDURES AND PRACTICAL MATTERS

Please wear your name badge to all Sessions

Photography, tape recording and/or video recording of Plenary Speaker presentations are prohibited unless advanced permission is granted explicitly by the organizers. Photographing of posters is similarly prohibited. The organizers will not grant such permission unless the Speaker or Presenter involved concurs.

Instructions for Session Chairs, Poster Presenters, and those wishing to contribute to the Proceedings are found on pages 1-2, and 1-3. Note especially the green-yellow-red-light system, a Sanibel original, now adopted by other meetings!

Speakers are required to keep strictly to the allotted time schedule. Failure to do so puts an undue burden on the Session Chair and deprives subsequent speakers of their rightful interval.

ASSISTANCE

Questions or requests for assistance should be handled as follows:

• Symposium Registration- Ms. Kerri Matson, Registration Desk/Lobby • Hotel Registration- Hotel Desk • Proceedings- Ms. Kerri Matson, Registration Desk/Lobby • Posters Sessions- Mr. Robert Molt, Solarium

If you are uncertain as to whom to ask, simply check with any Symposium Organizer or Staff: royal blue polo shirts are the identifier.

PROCEEDINGS CONTRIBUTIONS INSTRUCTIONS

Only talks or posters presented in the 2013 Sanibel Symposium are eligible to be submitted to the proceedings issue of Molecular Physics. In order to ensure rapid publication of the Proceedings, contributors are expected to submit completed

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manuscripts to Molecular Physics electronically. Submission must be completed by April 30, 2013. The instructions for submission and site can be found at http://mc.manuscriptcentral.com/tmph. Please create an account (if you do not already have one), then log on to the author center. The editor of the Sanibel Proceedings is Dr. Rod Bartlett. All manuscripts will be referred according to the standard rules of Molecular Physics. Refereeing will be electronic, accessible from the referee center of the same site.

POSTER SESSION INSTRUCTIONS

The poster sessions at the Sanibel Symposium are an essential part of the meeting, as they offer an opportunity for exchange of forefront ideas. The following instructions govern the poster sessions:

• Each poster contribution consists of an abstract to be published in the program, a 2-minute oral summary before the entire Symposium audience to introduce the poster, and a 60 minute bulletin-board presentation. In addition, a manuscript may be submitted to be considered for the Proceedings (see preceding section).

• The 2 minute summaries will be presented by using no more than two printed pages to be displayed using a document camera. A yellow light will indicate that there is one minute left and a red light will indicate when the two minutes are over.

• After all the summaries are done, the contributors will move to their individual stations, which have bulletin boards that are 4 feet wide by 4 feet high (approx. 1.2 meters by 1.2 meters).

• Poster topics are distributed throughout the week, so that (if possible) multiple contributions on the same topic do not occur in the same session.

Posters may be put up on the boards provided in the Solarium the day prior to the session. Push pins will available at each poster board. Poster boards are numbered to correspond with the number next to the presenter’s name on the inside back cover on the program. A list of poster numbers will also be available on a bulletin board at the Registration Desk, which will reflect any changes made after January 31, 2013. Please remove your poster the morning after it has been presented so the next person to use the board can add theirs.

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INSTRUCTIONS FOR PLENARY SESSIONS

SPEAKER INSTRUCTIONS

The scientific content should be directed at a somewhat interdisciplinary audience, consisting of chemists, physicists, biologists, etc. The subject should be introduced carefully with all fundamental concepts defined, and emphasize on general ideas than on specific technical details. It is also valuable if particular applications and their comparison with experimental results are reviewed briefly, whenever doing so is relevant to the subject. A plenary lecture should be designed with the following structure in mind:

• 20% to introduce the context of a scientific problem, for example, by posing a question and providing the context with current or long-standing issues.

• 50% to present the work performed by the authors in general terms that can be understood and appreciated by a general audience of educated scientists.

• 30% to provide technical details of the work mostly suitable for specialists in the field.

In all sessions, it is particularly important that the biologists try to outline what ideas may be of particular interest to the physicists and chemists and vice versa.

The discussions will be free and unrecorded except for special sessions identified as such by the program. Each lecturer should observe that the usual time allotted (30 minutes plus 5 minutes for questions) is the maximum time allotted for the contribution. Each speaker will be informed by the session chair about the time left by a light warning system:

*a green light will go on when there are 5 minutes left,

*a yellow light will go on when there are 2 minutes left, and

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*a red light will go on when the time is up signaling to STOP with no exceptions!

In fact, it is preferable if each lecturer leaves 1 or 2 minutes extra to add to the discussion time of the presentation. The organizers thank the lecturers in advance for their participation and for contributing to the success of the 53rd Sanibel Symposium.

SOCIAL ACTIVITIES

Social functions are included in the Registration Fee and the Guest Fees and consist of three events:

Sunday Evening- Welcome Reception to initiate the Car-Parrinello Symposium

9:00 to 10:30pm- Join us in the Delegal Room for light hors d’oeurves and 2 complimentary glasses of wine, beer, or soft drinks.

*Cash bar will be available

Tuesday Evening- Banquet Dinner

6:00-7:00PM- 2 complimentary glasses of wine, beer, or soft drinks will be served in the pre-assembly area outside of the Delegal Room.

7:00-10:00pm- Dinner will be served in the Delegal Room.

Presentations will include introductions and the 2013 Awards.

*Cash bar will be available

Friday Evening- Awards Farewell Dinner

7:00 to 11:00pm – Dinner will be served in the Delegal Room.

Presentations will include poster awards.

*Cash bar will be available

***Dressy Casual attire is suggested***

***Sign up for any event at the Registration Desk***

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ORGANIZING STAFF

SYMPOSIUM ORGANIZERS: Rodney J. Bartlett Hai-Ping Cheng Erik Deumens Frank E. Harris Kennie Merz David A. Micha

Hendrik Monkhorst N. Yngve Öhrn Simon Philpot Adrian E. Roitberg John R. Sabin Susan Sinnott Chris Stanton Samuel Trickey

SYMPOSIUM ADMINISTRATOR: Kerri Matson

PROCEEDINGS COORDINATOR: Kerri Matson

SYMPOSIUM MANAGER: Robert Molt

ASSISTANTS: Matthew Strasberg Alexandre Bazanté Jonathan Trinastic Natali Di Russo Johan Galindo Cruz

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Sanibel Symposium Endowment

The longevity of this annual Sanibel meeting that engages international scientists in atomic, molecular, biomolecular, and condensed matter research demonstrates that it serves an important function for the participants. Since the first Sanibel Symposium (arranged by Per-Olov Löwdin in January 1961 on Sanibel Island on the Gulf of Mexico) over 5,000 scientists have participated. From 1978 until 2004, the Sanibel Symposium was held in several places on or near the Atlantic Ocean. Since 2005, we have been at the King and Prince Beach Resort on St. Simons Island, Georgia.

Federal agencies, The University of Florida, and industrial sponsors have made it possible to arrange a compelling, up-to-date meeting each year. However, the continued funding of the meeting is of concern. The organizers, the faculty and staff of the QTP, have been working for some time to have a more stable and independent financial base for the Sanibel Symposium. To this end, an endowment was established for its support. We consider it essential to secure the continuing support of the meeting and in particular, facilitate the participation of young scientists.

In contrast to endowments for building or athletic programs, the support of intellectual pursuits must be borne by relativity small numbers of people and organizations who understand their value. Therefore, we turn to you with this appeal to solicit a gift for the endowment. We hope that you believe that the future of the Sanibel Symposia is worth securing.

Thank you.

Levels of Support:

$10,000 (Symposium Patron)

$5,000-$9,999 (Symposium Donor)

$1,000- $4,999 (Symposium Supporter)

We emphasize that any level of support is most welcome. Your gift may be tax deductible.

Please make your check payable to the University of Florida Foundation, Sanibel Symposia Endowment Fund and mail to:

Kerri Matson University of Florida/ QTP

P.O. Box 118435 Gainesville, FL 32611

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We thank the following colleagues and friends for their generous contributions to the

Sanibel Endowment Fund

SYMPOSIUM PATRON

IBM Dell-Intel

SYMPOSIUM DONORS

Dr. Janet E Del Bene Dr. Charlotte Froese Fischer

Dr. Frank Harris Dr. James W. King

Dr. F.A. Matsen

SYMPOSIUM SUPPORTERS OTHER GENEROUS DONATIONS FROM

Dr. & Mrs. Rodney J. Bartlett Dr. Hai-Ping Cheng Dr. Paul Chun Dr. Alex Green Dr. Robin Davies Dr. John E. Harriman Dr. & Mrs. Osvaldo Goscinski Dr. Yaun He Dr. Herbert W. Jones Dr. Gene Hemp Dr. Jerome Karle Dr. Jeffrey L. Krause Dr. Norman March Dr. David A. Micha Dr. Kimio Ohno Dr. Hendrik J. Monkhorst Dr. & Mrs. Yngve Ӧhrn Mr. Christopher J. Obara Dr. Robert G. Parr Dr. Otto E. Steinborn Dr. Ruben Pauncz Dr. J. Patrick Tatum Dr. John P. Perdew Dr. Peter Politzer Dr. & Mrs. John R. Sabin Dr. Fukashi Sasaki Dr. James Talman Dr. Samuel B. Trickey and Ms. Cynthia Karle

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SCHEDULE

SECTION 2

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Sunday, February 17, 2013 2:15- 4:10pm

Plenary I NEW DEVELOPMENTS IN DFT

Chris Stanton Chair University of Florida E.J. Baerends Pohang Univ. of Science and Technology

Molecular properties from density matrix response

Andreas Hesselmann University of Erlangen Random-phase approximation correlation methods including exchange interactions

Viktor Staroverov University of Western Ontario Potential-based density-functional methods

4:30- 6:25PM Plenary II

NOVEL QUANTUM CHEMISTRY Yngve Öhrn Chair University of Florida Joachim Sauer Humboldt-Universität Berlin Towards Chemical Accuracy for Molecule-Surface Interactions Wes Allen University of Georgia Deep Hydrogen Tunneling in Hydroxycarbenes and Carboxylic Acids Sourav Pal CSIR-National Chemical Laboratory Pune India Gold and Aluminum clusters as cataluyic agents: Study of structure and reactivity using density functional theory

Monday, February 18, 2013 8:30-10:25am

Plenary III CAR- PARRINELLO: DYNAMICS I

Adrian Roitberg Chair University of Florida Alessandro Curioni Zurich Research Laboratory New scalability frontiers in ab-initio MD Annabella Selloni Princeton University Design and properties of a bio-inspired catalyst/electrode system for electrocatalytic H2 production from water

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Ursula Roethlisberger Ecole Polytechnique Federale Lausanne Learning from Nature: QM/MM Car-Parrinello Simulations of Biological and Biomimetic Systems

10:45am-12:00pm Plenary IV

CAR- PARRINELLO: DYNAMICS II Richard Squire Chair West Virginia University - Institute of Technology Francois Gygi University of California, Davis New Algorithms for Large Scale First-Principles Molecular Dynamics

Hai-Ping Cheng University of Florida A Plane wave-based Method for First-Principles Electron Transport

2:15- 4:10pm Plenary V

METADYNAMICS Henry Schaefer Chair University of Georgia Art Voter Los Alamos National Laboratory Local Hyperdynamics

Giovanni Bussi Scuola Internazionale Superiore di Studi Avanzati RNAs in silico: what we can learn from metadynamics and steered molecular dynamics

Nigel Richards University of Indiana-Purdue University Indianapolis Calculated Free Energy Differences for Protein Loop Conformational Changes

4:30- 6:25pm Poster Session I

Michael Springborg Chair University of Saarland Iwona Anusiewicz University of Gdansk

Superalkali Molecules Containing Halogenoids Jiangchao Chen University of South Dakota

Ab Initio Molecular Dynamics of Photodissociation of Lanthanide Cyclopentadienyl-type Precursors for Laser-Assisted MOCVD Tania Cordova-Sintjago University of Florida Aromatic interactions effect on binding and function of agonist at Serotonin 5-HT2C receptor. Homology Modeling, Docking, Molecular Dynamics, and Experimental study. Natali DiRusso University of Florida

Oxygen Diffusion Pathways in a Cofactor---Independent Oxygenase Yi Dong University of Saarland

Structural and thermodynamic properties of Au2-58 clusters Frank Hagelberg East Tennessee State University Magnetic, mechanical, and adsorption properties of cross-linking carbon nanotubes Stephanie Jean Jensen University of South Dakota

Ab initio molecular dynamics of Ag, Ni, and Co doped titanium dioxide anatase (100) surface photoelectrochemical cell

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Andrei Kryjevski North Dakota State University Photoexcitations in arrays of semiconductor QDs: DFT computation Shubin Liu University of North Carolina Origin and Nature of Bond Rotation Barriers: A Unified View Marzena Marchaj University of Gdansk The possible existence of the CF5–, CCl5–, SiF5–, SiCl5–, GeF5–, and GeCl5– anions. F. Matthew Mihelic University of Tennessee Model of Biological Quantum Logic in DNA Bill Miller University of Florida Combined 3D---QSAR, Molecular Docking, and Molecular Dynamics Study to Identify Strong Inhibitors of Trypanosoma cruzi trans-sialidase Gerardo Antonio Ovando Universidad Autonoma Metropolitana-Azc Supersymmetric Approach Applied to the von Ross’s Position Dependent Mass Hamiltonian Michael Probst University of Innsbruck Elastic scattering of tritium and helium atoms on graphite surfaces: Potential energy function and quantum dynamical simulation Andres Reyes Universidad Nacional De Colombia Structure and properties of Helium atoms inside fullerenes Notker Roesch TU Muenchen Hybrid Density Functional Methods for Transition Metal Clusters: Scaling Relations and Adsorption of Molecules Danial Sabri Dashti University of Florida Estimation and Optimization of the Exchange Acceptance in Umbrella Sampling Replica Exchange Molecular Dynamics Iwona Sieradzan University of Gdansk Amino acids form strongly bound anions when substituted with superhalogen ligands Yu Takano Osaka University Density functional study of the phosphodiester hydrolysis of RNA in RNA/DNA hybrid by RNase H James Talman Western University Basis Set Independent Calculation of Molecular Properties Ge Yao University of South Dakota Molecular dynamics in finding nonadiabatic coupling for lanthanide ion doped nanocrystals

9:00- 11:30pm Poster Session II

Vincent Ortiz Chair Auburn University Anders Broo AstraZeneca Quantum chemistry in Pharmaceutical Development at AstraZeneca Juan Bueren-Calabuig University of Florida QM/MM modelling of the hydrolytic activity of Trypanosoma cruzi trans-Sialidase and Trypanosoma rangeli Sialidase Paul Chun University of Florida Water Vapor Condensation and the Thermal Set Point in Interacting Biological Systems: An Unacknowledged Link Tania Cordova-Sintjago University of Florida Electrocyclic [1,5] Hydrogen Shift in the Thermal Elimination Kinetics of Phenyl Acetate and p-Tolyl Acetate in the Gas Phase: A Density Functional Theory Study.

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Ruben Guerrero Universidad Nacional De Colombia Optimal Control of Wave-Packets: a Semiclassical Approach Mary Hedrick North Dakota State University A Computational Study of Optoelectronic Properties of Quantum Dots Functionalized by Ru(II) Complexes David Hogle North Dakota State University Chad Hopkins University of Florida Fitting of torsional force field parameters as an analytic linear least squares problem Rudy Magyar Sandia National Laboratories Time-dependent density functional theory of extreme environments Michael Mayo North Dakota State University Computational studies of the structural, electronic, and optical properties of single-walled carbon nanotubes functionalized by DNA and diazonium salts Dwight McGee University of Florida Investigating the Atypical Protonation State of the Catalytic Dyad of HIV-1 Protease Robert Molt University of Florida Multi-reference wave functions made single-reference on diradical systems Jose Juan Pena Universidad Autonoma Metropolitana Azc Generalized Quantum Potentials with Hypergeometric Eigenfunctions. Joshua Jordan Phillips Central Michigan University Claudia Ramirez University of Florida Combination of a Quantum Mechanics/Molecular Mechanics scheme with Multiple Time Steps with Guided Molecular Dynamics for the calculation of Free Energy Profiles in solution Varun Rishi University of Florida First series transition metals: atomic multiplets Jonathan Romero Universidad Nacional De Colombia A Generalized Any Particle Propagator Theory: Prediction Of Proton Affinities And Acidity Properties With The Proton Propagator Michael Springborg University of Saarland Converse Piezoelectricity Masako Takasu Tokyo University of Pharmacy and Life Sciences Molecular Dynamics Simulation of Coarse Grained Model of IPMDH Proteins Yuchi Zhang University of South Dakota Molecular Dynamics of Charged Wet TiO2 Anatase (001) Surface Functionalized by Ru Ions

Tuesday, February 19, 2013 8:30-10:25am

Plenary VI DYNAMICAL APPLICATIONS I

Kennie Merz Chair University of Florida

Carme Rovira University of Barcelona How does nature break and make glycosidic bonds. QM/MM metadynamics investigations

Paolo Carloni German Research School for Simulation Sciences Proton Transport in Biological Systems by Large-scale Car-Parrinello Simulations

Jacek Jakowski National Institute for Computational Sciences

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Modeling Materials at the Nanoscale – a Quantum Dynamical Perspective

10:45am-12:40pm Plenary VII

DYNAMICAL APPLICATIONS II Notker Roesch Chair TU Muenchen

Michele Cascella University of Bern Combined classical MD, hybrid QM/MM simulations, and in vitro tests reveal a novel function for retinal transporter protein CRALBP

Talat Rahman University of Central Florida Exciton, trions and other exciting properties of single-layer MoS2 – with and without support Giulia Galli University of California, Davis On the applications of ab initio molecular dynamics to enigmatic materials

2:15-4:10pm Plenary VIII

C-P: HONOREE PRESENTATION Rod Bartlett Chair University of Florida

Roberto Car Princeton University Hydrogen bond networks in water

Michele Parrinello ETH Zurich and University of Lugano Molecular dynamics simulation of nucleation and growth of crystals from solution

Wednesday, February 20, 2013 8:30-10:25am

Plenary IX DENSITY MATRIX DEVELOPMENTS

Frank Harris Chair University of Florida

David Mazziotti James Franck Institute Electronic Structure and Processes from Two-Electron Reduced Density Matrices

Jesus Ugalde Euskal Herriko Unibertsitatea Density Matrix Functional Theory of the Molecular Electronic Structure

Tony Gonis Lawrence Livermore National Laborato Self-Entanglement and the Dissociation Of Homonuclear Diatomic Molecules

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10:45am-12:40pm

Plenary X ELECTRONIC STRUCTURE THEORY

James Talman Chair Western University

Toru Shiozaki Northwestern University Wave Function Theories towards Materials Developments: Heavy Elements and Singlet Fission

Dominika Zgid University of Michigan Dynamical Mean Field Theory as an alternative to the traditional methods for treating extended systems

Takeshi Yanai Institute for Molecular Science Ab Initio Density Matrix Renormalization Group and Associated Dynamic Correlation Methods: Theory and Applications

2:15-4:10pm Plenary XI

MATERIALS Jonathan Boettger Chair Los Alamos National Laboratory

Andrew Rappe University of Pennsylvania The bulk photovoltaic effect in polar oxides for robust and efficient solar energy harvesting

Noa Marom University of Texas at Austin Electronic Structure of Dye-Sensitized TiO2 Clusters from G0W0

Malcolm Stocks Oak Ridge National Laboratory Defect Evolution and Interactions During Radiation Damage Cascades in Iron: Does Magnetism

Matter?

4:30- 6:25pm Poster Session III

Monika Musial Chair University of Silesia Jonathan Carl Boettger Los Alamos National Laboratory Linear Combinations of Gaussian Type Orbitals Calculation of the Metallization Pressure for Lithium Fluoride Katherine Burbank Montana State University Evaluation of Density Functional Theory for Modeling the Coordination Chemistry of Uranyl Cation with a Quinoline Quinone-Type Cofactor Johan Galindo-Cruz University of Florida Characterization of Excited States via FFT Time-correlation functions: IR spectrum for Conjugated Kandis Gilliard University of Illinois Urbana Champaign Second-order many-body perturbation study of Ice-VIII Paul Grabowski Los Alamos National Laboratory

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On the Edge of Koopmans’ Theorem Matthew Hermes University of Illinois Urbana Champaign Diagrammatic vibrational structure methods for molecules and solids Soichi Ito Osaka University Excitation Energies of Oligoacenes by the General Multi-Configuration Quasi-Degenerate Perturbation Theory Masashi Iwayama Kanazawa University Theoretical studies on oxidation of molecules by combining MD and QM/MM calculations Alexander Kaiser University of Innsbruck FMethane Adsorption Fullerenes Qingguo Meng University of South Dakota Ab initio molecular dynamics study of sequential H2 dissociation from the surface of Pt-Pd bimetallic cluster Vincent Ortiz Auburn University Contrasting Patterns of Delocalization in the Dyson orbitals of Aqueous Halides Hiroaki Saito Kanazawa University Molecular dynamics study of gramicidin A in lipid bilayer: energetics of ion permeation Richard Squire West Virginia University - Institute of Technology An Integrated Quantum Critical Model Erico Teixeira Universidade Federal de Pernambuco On the Breakdown of Born-Oppenheimer Separation in Electron Transfer Reactions: An Electron-Nuclear Dynamics Assessment. Jin Wen Institute of Organic Chemistry and Biochemistry Search for New Classes of Structures for Efficient Singlet Fission Materials Molecules Robert Vergenz University of North Florida Kizashi Yamaguchi Osaka University Theoretical illumination of the proton wire for the CaMn4O5 cluster of photosystem II and elongation of Mn-Mn distances with hydrogen bonding. The UB3LYP geometry optimizations________

9:00- 11:30pm Poster Session IV

Dmitri Kilin Chair University of South Dakota Arie Aizman Universidad Tecnica Federico Santa Maria Lewis Molecular Acidity Of Ionic Liquids From Empirical Energy- Density Models Alex Bazante University of Florida Energetics of RDX and HMX using Natural Linear Scaling Coupled Cluster Antonio Cancio Ball State University A Laplacian-based model for the exchange energy applications to atoms and jellium droplets. Iek-Heng Chu University of Florida An algortithm for electron transport based on planewaves Johannes Hachmann Harvard University The Harvard Clean Energy Project: Automated, high -throughput screening of organic photovoltaic materials using first-principles electronic structure theory Rashid Hamdan University of Florida Atomistic Modeling of Mechanical Loss in Amorphous Oxides. Yulun Han University of South Dakota Computational Modeling of Short Circuit Current in Doped Silicon Nanowires Robert Hembree University of Florida

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Time Dependent Photoconductivity at Nanostructured Silicon Surfaces From a Dissipative Kinetics Model With Ab Initio Electronic Parameters Xiangguo Li University of Florida An algortithm for electron transport based on planewaves Svetlana Malinovskaya Stevens Institute of Technology Creating arbitrary coherent superposition in multi-level systems using optimal control theory Ann Melnichuk University of Florida Relaxed active space: Fixing tailored-CC with high order coupled cluster Sahar Mirshamsi University of Florida Viscosity of Confined Water inside Silica Nano-Pores Jeffrey Mottishaw University of South Dakota Elucidating the role of non-radiative processes in charge transfer of model core-shell Si:SiO2

nanoparticles Andrew Schmitz University of South Dakota Computational simulation of the p-n doped silicon quantum dot Humberto Soscun La Universidad Del Zulia Matthew Strasberg University of Florida Jonathan Trinastic University of Florida Molecular dynamics modeling of amorphous tantala, titania, and silicates based on silica BKS potential Tijo Vazhappilly University of Florida Non-adiabatic Dissipative Photoexcitation of Silicon Nanostructured Surfaces Yan Wang University of Florida Photocontrolled spin polarization at hybrid organic-ferromagnetic interfaces Yun-Peng Wang University of Florida Bridging Non-Equilibrium Green’s Function and Scattering Formalism: Electronic Transport Across Silicene Charles Weatherford Florida A&M University Spectrum of the Positronium Atom

Thursday, February 21, 2013

8:30-10:25am Plenary XII

DYNAMICS AND THEORY David Micha Chair University of Florida

Svetlana Kilina North Dakota State University Non-Adiabatic Exciton Relaxation in Quantum Dots: Effect of Surface Ligands

Kieron Burke University of California, Irvine Classifying and reducing errors in density functional calculations

Markus Daene Lawrence Livermore National Laboratory Self-Interaction Free and Analytic Treatment of the Coulomb Energy in Kohn-Sham Density Functional Theory

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10:45am-12:40pm Plenary XIII

QUANTUM CHEMISTRY Jane Murray Chair University of New Orleans

Greg Tschumper University of Mississippi Efficient and Accurate Benchmark Optimized Structures and Vibrational Frequencies for

Molecular Clusters with the N-body:Many-body QM:QM Method

Nate de Yonker University of Memphis Is Near-“Spectroscopic Accuracy” Possible for Heavy Atoms and Coupled Cluster Theory? An Investigation of the First Ionization Potentials of the Atoms Ga – Kr

Tom Watson Princeton University Getting more bang for your buck: Fully relaxed electronic states and folding in larger basis set effects with exponential parameterizations

2:15-4:10pm Plenary XIV

MOLECULAR QUANTUM CHEMISTRY Tim Clark Chair University Erlangen Angela Wilson University of North Texas Multireference Wavefunction Composite Strategies: From Main Group Species to the Transition Metals Carol Parish University of Richmond Multireference Studies of Heteroaromatic Diradicals Dan Chipman Notre Dame Radiation Laboratory Implicit Models for Short-Range Contributions to Solvation Energies from Exchange Repulsion, Dispersion Attraction, and Hydrogen Bonding

4:30- 6:25pm Poster Session V

Paul Seybold Chair Wright State University Debajit Chakraborty University of Florida Non-empirical Constraint-based Parameterization of a Generalized Gradient Approximation for the Orbital-Free Kinetic Energy Harvey Frietag University of Florida Computational Modeling of Electronic Energy Transfer between Silicon Quantum Dots Using the Foerster Theory Lamees Hegazy University of Florida

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Molecular Dynamics Simulations and Virtual Screening to Identify Potent Inhibitors of Human Asparagine Synthetase. Hiroyuki Kawabe Kinjo University 13C-NMR chemical shift of deuterated benzene Valentin Karasiev University of Florida Orbital-free molecular dynamics: application to hydrogen and deuterium under extreme conditions Keiji Kinoshita Osaka University

Theoretical studies of electronic conductivity of aromatic hydrocarbons using green’s function-based elastic scattering theory Yasutaka Kitagawa Osaka University DFT studies on double-decker phthalocyaninato-Tb complex Humberto Laguna Universidad Autonoma Metropolitana Iztapalapa Symmetry Holes, Wave Function Symmetry, Interaction And Statistical Correlation In The Moshinsky Atom John Mintmire Oklahoma State University Electronic and transport properties of graphitic nanostructures Satoshi Miyagi Toyohashi University of Technology Specific interactions between aryl hydrocarbon receptor and co-factor protein: Molecular simulations combined with MD and ab initio FMO methods Felix Moncada Universidad Nacional De Colombia Jane Murray University of New Orleans Analysis of Reaction Mechanisms in the New Millenium: Derivatives of the Potential Energy Tasuya Ohyama Toyohashi University of Technology Analysis of the effects of ligand-binding on conformational change for lactose repressor using molecular dynamics method Akisumi Okamoto Toyohashi University of Technology

Stability of full-length amyloid-β (1-42) monomer in water: Replica exchange molecular dynamics and ab initio molecular simulations Anna Pomogaeva University of Notre Dame Implicit Models of Short-Range Solvation Effects Muhammad Shabbir Osaka University Interplay between Diradical Characters and Third-Order Nonlinear Optical Properties in Fullerene Systems Mitsuo Shoji Tsukuba University A QM/MM study of nitric oxide reductase-catalyzed N2O formation Kohei Tada Osaka University DFT calculations for Au absorption to reduced TiO2 (110) surface with the coexistence of Cl Eric Van Dornshuld University of Mississippi Characterization of the potential energy surfaces of the P2 dimer and the PCCP dimer Dmitry Zuev University of Southern California Resonance excited states energies and life-times: Suite of complex scaled EOM-CCSD methods

Friday, February 22, 2013 8:30-10:25am

Plenary XV Q.C. OF EXTENDED SYSTEMS

Ajith Perera Chair University of Florida

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J.P. Malrieu Toulouse University Correlated quantum chemical treatments of extended and periodic systems: remarks and suggestions

Bernie Kirtman University of California Santa Barbara Theory and computation of electronic and nuclear response to applied electric fields in extended 1D-3D periodic systems

Christine Aikins Kansas State University Optical Absorption of Gold Nanoparticles: Origin and Effects of Silver Doping and Finite Temperatur

10:45am-12:40pm Plenary XVI

NORMAN MARCH SYMPOSIUM Sam Trickey Chair University of Florida David Tozer Durham University Density scaling in non-interacting kinetic energy functional development Nicola Marzari Ecole Polytechnique Fédérale de Lausanne Density-functional theory: time to move up? Adrienn Ruzsinszky Tulane University van der Waals Coefficients for Nanostructures: Fullerenes Defy Conventional Wisdom Paul Ayers McMaster University Two-Point Nonlocal Density Functionals for the Kinetic Energy and Exchange-Correlation Energy John Perdew Tulane University Weak Bonds from a Semilocal Density Functional