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Literature DB >> 11580585

Exact exchange-correlation treatment of dissociated H(2) in density functional theory.

Abstract

Whereas the wave function of the dissociated H(2) molecule is easily obtained, an exact treatment of this system has not yet been given in density functional theory. We propose an orbital dependent exchange-correlation functional that yields this exact Kohn-Sham solution. This type of functional offers an alternative to local-density and generalized gradient approximations and the prospects are indicated for treating with it some outstanding problems in density functional theory.

Entities: Chemical

Year: 2001 PMID： 11580585 DOI： 10.1103/PhysRevLett.87.133004

Source DB: PubMed Journal: Phys Rev Lett ISSN： 0031-9007 Impact factor: 9.161

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Cited

7 in total

1. Improved self-consistent and resolution-of-identity approximated Becke'05 density functional model of nondynamic electron correlation.

Authors: Emil Proynov; Fenglai Liu; Yihan Shao; Jing Kong
Journal: J Chem Phys Date: 2012-01-21 Impact factor: 3.488

Exact exchange-correlation treatment of dissociated H(2) in density functional theory.

1. Improved self-consistent and resolution-of-identity approximated Becke'05 density functional model of nondynamic electron correlation.

2. Modified Becke'05 method of nondynamic correlation in density functional theory with self-consistent implementation.

3. Comparison of the performance of exact-exchange-based density functional methods.

4. Variational structure of Luttinger-Ward formalism and bold diagrammatic expansion for Euclidean lattice field theory.

Review 5. Range separation and local hybridization in density functional theory.

6. Exact exchange-correlation potential of an ionic Hubbard model with a free surface.

7. Dehydrochlorination of PCDDs on SWCN-Supported Ni₁₀ and Ni₁₃ Clusters, a DFT Study.

Exact exchange-correlation treatment of dissociated H(2) in density functional theory.

1. Improved self-consistent and resolution-of-identity approximated Becke'05 density functional model of nondynamic electron correlation.

2. Modified Becke'05 method of nondynamic correlation in density functional theory with self-consistent implementation.

3. Comparison of the performance of exact-exchange-based density functional methods.

4. Variational structure of Luttinger-Ward formalism and bold diagrammatic expansion for Euclidean lattice field theory.

Review 5. Range separation and local hybridization in density functional theory.

6. Exact exchange-correlation potential of an ionic Hubbard model with a free surface.

7. Dehydrochlorination of PCDDs on SWCN-Supported Ni10 and Ni13 Clusters, a DFT Study.

7. Dehydrochlorination of PCDDs on SWCN-Supported Ni₁₀ and Ni₁₃ Clusters, a DFT Study.