Literature DB >> 16626173

Optimized effective potentials yielding Hartree-Fock energies and densities.

Viktor N Staroverov1, Gustavo E Scuseria, Ernest R Davidson.   

Abstract

It is commonly believed that the exchange-only optimized effective potential (OEP) method must yield total energies that are above corresponding ground-state Hartree-Fock (HF) energies except for one- and two-electron systems. We present a simple procedure for constructing local (multiplicative) exchange potentials that reproduce exactly the HF energy and density in any finite basis set for any number of electrons. For any finite basis set, no matter how large, there exist infinitely many such OEPs, which questions their suitability for practical applications.

Year:  2006        PMID: 16626173     DOI: 10.1063/1.2194546

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  4 in total

1.  Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization.

Authors:  Benjamin G Janesko; Aliaksandr V Krukau; Gustavo E Scuseria
Journal:  J Chem Phys       Date:  2008-09-28       Impact factor: 3.488

2.  Visualizing atomic sizes and molecular shapes with the classical turning surface of the Kohn-Sham potential.

Authors:  Egor Ospadov; Jianmin Tao; Viktor N Staroverov; John P Perdew
Journal:  Proc Natl Acad Sci U S A       Date:  2018-11-21       Impact factor: 11.205

3.  Screened hybrid density functionals for solid-state chemistry and physics.

Authors:  Benjamin G Janesko; Thomas M Henderson; Gustavo E Scuseria
Journal:  Phys Chem Chem Phys       Date:  2008-11-05       Impact factor: 3.676

4.  Efficiently Computing Excitations of Complex Systems: Linear-Scaling Time-Dependent Embedded Mean-Field Theory in Implicit Solvent.

Authors:  Joseph C A Prentice
Journal:  J Chem Theory Comput       Date:  2022-02-08       Impact factor: 6.578

  4 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.