Learn to perform ab-initio calculations of molecules and ... · Learn to perform ab-initio...

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Hands-on course on first-principles calculations Time: Place: Format: ECTS: Organizer: Contact: Register: 4-8 September 2017 Göttingen University lectures and computer-hands-on 3 credits P.E. Blöchl and R. Schade [email protected] www2.pt.tu-clausthal.de/atp/handson.html Learn to perform ab-initio calculations of molecules and solids Theoretical basis of first-principles calculations. density-functional theory, ab-initio molecular dynamics, electronic structure methods Understanding electronic structure and chemical bonds patterns of bonding, from bonds to bandstructures, from atoms to solids, basics of magnetism. Practice course using the CP-PAW code package Step-by-step introduction under the guidance by experienced tutors. Courses will be accompanied by detailed course materials. -4 -2 0 2 4 6 8 10 12 14 E(eV) h + Γ X W L Γ K X -5 0 5 10 silicon

Transcript of Learn to perform ab-initio calculations of molecules and ... · Learn to perform ab-initio...

Page 1: Learn to perform ab-initio calculations of molecules and ... · Learn to perform ab-initio calculations of molecules and solids Theoretical basis of first-principles calculations.

Hands-on course on first-principles calculations

Time: Place:Format:ECTS:Organizer:Contact:Register:

4-8 September 2017Göttingen University lectures and computer-hands-on3 credits P.E. Blöchl and R. [email protected]/atp/handson.html

Learn to perform ab-initio calculations of molecules and solids

Theoretical basis of first-principles calculations. density-functional theory, ab-initio molecular dynamics, electronic structure methodsUnderstanding electronic structure and chemical bondspatterns of bonding, from bonds to bandstructures, from atoms to solids, basics of magnetism.

Practice course using the CP-PAW code package Step-by-step introduction under the guidance by experienced tutors.Courses will be accompanied by detailed course materials.

-4 -2 0 2 4 6 8 10 12 14E(eV)

h+

Γ X W L Γ K X-5

0

5

10

silicon

Ab Initio Nuclear Structure Calculations for Light Nuclei

Ab Initio Nuclear Structure Calculations for Light Nuclei

Ab Initio Path-Integral Calculations of Kinetic and Equilibrium ...theory.rutgers.edu/resources/pdfs/Wong_JComputChem_2014...Ab Initio Path-Integral Calculations of Kinetic and Equilibrium

Ab Initio Path-Integral Calculations of Kinetic and Equilibrium ...theory.rutgers.edu/resources/pdfs/Wong_JComputChem_2014...Ab Initio Path-Integral Calculations of Kinetic and Equilibrium

New Perspectives in ab initio Calculations for ...

New Perspectives in ab initio Calculations for ...

19_1980_Ab Initio Self-Consistent Field Calculations on Some Small

19_1980_Ab Initio Self-Consistent Field Calculations on Some Small

Materials Design from ab initio Calculations - DiVA portal164658/FULLTEXT01.pdf · Materials Design from ab initio Calculations BY SA LI ACTA UNIVERSITATIS UPSALIENSIS ... Appl. Phys.

Materials Design from ab initio Calculations - DiVA portal164658/FULLTEXT01.pdf · Materials Design from ab initio Calculations BY SA LI ACTA UNIVERSITATIS UPSALIENSIS ... Appl. Phys.

Ab initio calculations of electronic response: ingredients ...

Ab initio calculations of electronic response: ingredients ...

Ab Initio and Semi-Empirical Calculations of Cyanoligated ...

Ab Initio and Semi-Empirical Calculations of Cyanoligated ...

Peer-reviewed journal articles - CNRww1.me.ipcf.cnr.it/Biblio/IPCF_TOT_2007_artT.pdf17)-Ab initio calculations of absorption spectra of large molecules in solution. The case of Coumarin

Peer-reviewed journal articles - CNRww1.me.ipcf.cnr.it/Biblio/IPCF_TOT_2007_artT.pdf17)-Ab initio calculations of absorption spectra of large molecules in solution. The case of Coumarin

Raman spectroscopy, ab-initio model calculations, and ...orbit.dtu.dk/files/4607593/Chap12_Bergrevised1.pdf · Raman spectroscopy, ab-initio model calculations, and conformational

Raman spectroscopy, ab-initio model calculations, and ...orbit.dtu.dk/files/4607593/Chap12_Bergrevised1.pdf · Raman spectroscopy, ab-initio model calculations, and conformational

Towards experimental accuracy from the first principles Ab initio calculations of energies of small molecules Oleg L. Polyansky, L.Lodi, J.Tennyson and.

Towards experimental accuracy from the first principles Ab initio calculations of energies of small molecules Oleg L. Polyansky, L.Lodi, J.Tennyson and.

Ab-Initio Calculations of the Dissociation Energy and ... · Abstract. Molecular orbital calculations within the ab-initio frame ... fifth and sixth rows of the periodic table and

Ab-Initio Calculations of the Dissociation Energy and ... · Abstract. Molecular orbital calculations within the ab-initio frame ... fifth and sixth rows of the periodic table and

Rotational Spectroscopy with ab initio Calculations …...Rotational Spectroscopy with ab initio Calculations of 2H, 3H-Perfluoropentane, its Isotopologues and the Argon-36 Cyclopentanone

Rotational Spectroscopy with ab initio Calculations …...Rotational Spectroscopy with ab initio Calculations of 2H, 3H-Perfluoropentane, its Isotopologues and the Argon-36 Cyclopentanone

Ab initio molecular dynamics of molecules in strong laser ...chem.wayne.edu/schlegel/presentations/Strong_Field_Chemistry.pdfAb initio molecular dynamics of molecules in strong laser

Ab initio molecular dynamics of molecules in strong laser ...chem.wayne.edu/schlegel/presentations/Strong_Field_Chemistry.pdfAb initio molecular dynamics of molecules in strong laser

ab initio Calculations of Changes in Sulfur’s Orbital ...

ab initio Calculations of Changes in Sulfur’s Orbital ...

High-throughput ab initio calculations on dielectric constant and …mtcg.snu.ac.kr/publication/pdf/High-throughput_ab_initio... · 2018-10-06 · High-throughput ab initio calculations

High-throughput ab initio calculations on dielectric constant and …mtcg.snu.ac.kr/publication/pdf/High-throughput_ab_initio... · 2018-10-06 · High-throughput ab initio calculations

Ab initio many-body calculations of light-ion reactions

Ab initio many-body calculations of light-ion reactions

Ab initio calculations of radiative capture

Ab initio calculations of radiative capture

Ab initio Coupled Cluster Calculations of Nuclei: Status and Outlook

Ab initio Coupled Cluster Calculations of Nuclei: Status and Outlook

Collective relaxation processes in atoms, molecules and clusters · 2017-04-10 · Recent ab initio calculations [17] ... der Waals or hydrogen-bonded clusters [18]. Related collective

Collective relaxation processes in atoms, molecules and clusters · 2017-04-10 · Recent ab initio calculations [17] ... der Waals or hydrogen-bonded clusters [18]. Related collective

ADDENDUM IV: AB INITIO CALCULATIONS ON THE CYCLIC ...

ADDENDUM IV: AB INITIO CALCULATIONS ON THE CYCLIC ...