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High accuracy electronic structure calculations for large systems

English title High accuracy electronic structure calculations for large systems
Applicant Goedecker Stefan
Number 144278
Funding scheme Project funding (Div. I-III)
Research institution Departement Physik Universität Basel
Institution of higher education University of Basel - BS
Main discipline Condensed Matter Physics
Start/End 01.05.2013 - 30.04.2016
Approved amount 169'449.00
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All Disciplines (2)

Discipline
Condensed Matter Physics
Physical Chemistry

Keywords (1)

electronic structure

Lay Summary (English)

Lead
Methodological work will be done in this project which will iadvance the state of the art in density functional electronic structure calculations. One essential ingredient are pseudoipotentials which eliminate the need to treat the chemically irrelevant dore electrons. The construction of accurate and efficientt pseudiopotentials will be an essential part of this project
Lay summary

Content and goals of the project:

Electronic structure calculation play an important role in many fields of science such as nano sciences, condensed matter physics, chemistry and materials sciences since they allow to understand the behavior of matter on the atomistic level. In this project methodological work will be done to advance the state of the art in electronic structure calculations using density functional theory. As a result density functional calculations will become more accurate, more stable and faster.

 

Benefits for society:

Simulations in condensed matter play an increasingly important role and can help to solve many strategic problems such as energy production and storage.  

 

Keywords: Density functional calculations, electronic structure calculations, 

pseudo potenteial

Direct link to Lay Summary Last update: 11.07.2013

Responsible applicant and co-applicants

Employees

Name Institute

Publications

Publication
Characterization of individual molecular adsorption geometries by atomic force microscopy: Cu-TCPP on rutile TiO2 (110)
Joehr Res, Hinaut Antoine, Pawlak Remy, et al. (2015), Characterization of individual molecular adsorption geometries by atomic force microscopy: Cu-TCPP on rutile TiO2 (110), in JCP, 143(9), 094202 - 094207.
Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network
Ghasemi S. Alireza, Hofstetter Albert, Saha Santanu, et al. (2015), Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network, in PRB, 32(4), 045131- 045135.
Reproducibility in density functional theory calculations of solids
Lejaeghere Kurt, Bihlmayer Gustav, Bjoerkman Torbjoern, et al. (2015), Reproducibility in density functional theory calculations of solids, in sCIENCE, 351 (6280 ), 1415-U81.

Associated projects

Number Title Start Funding scheme
165554 Structure and dynamics of materials based on advanced electronic structure calculations 01.05.2016 Project funding (Div. I-III)

Abstract

Density functional calculations using density functionals based on the generalized gradient approximation (GGA) and hybrid schemes, containing Hartree-Fock type exchange terms, are at present widely used for electronic structurecalculations. We intend to improve the efficiency of these calculations for large metallic systems by using ensemble density functional theory and we plan to construct high accuracy pseudopotentials for these functionals. In addition we want to explore density matrix functional schemes which have the promise of giving even better accuracy than modern density functional schemes. We want to overcome some of the limitations in the present implementations of these density matrix functionals in order to test and apply them on a wider range of systems. All this work will be done with a systematic wavelet basis set which guarantees the high accuracy of the results.
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