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Literature DB >> 9910882

Exact Kohn-Sham scheme based on perturbation theory.

Abstract

Year: 1994 PMID： 9910882 DOI： 10.1103/physreva.50.196

Source DB: PubMed Journal: Phys Rev A ISSN： 1050-2947 Impact factor: 3.140

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18 in total

1. A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz.

Authors: Igor Ying Zhang; Xin Xu; Yousung Jung; William A Goddard
Journal: Proc Natl Acad Sci U S A Date: 2011-11-23 Impact factor: 11.205

2. Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

Authors: Konstantinos D Vogiatzis; Mikhail V Polynski; Justin K Kirkland; Jacob Townsend; Ali Hashemi; Chong Liu; Evgeny A Pidko
Journal: Chem Rev Date: 2018-10-30 Impact factor: 60.622

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

Authors: Fenglai Liu; Emil Proynov; Jian-Guo Yu; Thomas R Furlani; Jing Kong
Journal: J Chem Phys Date: 2012-09-21 Impact factor: 3.488

4. Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Compelexes.

Authors: Hyunjun Ji; Yihan Shao; William A Goddard; Yousung Jung
Journal: J Chem Theory Comput Date: 2013-04-09 Impact factor: 6.006

5. Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations.

Authors: Ye Jin; Du Zhang; Zehua Chen; Neil Qiang Su; Weitao Yang
Journal: J Phys Chem Lett Date: 2017-09-18 Impact factor: 6.475

Exact Kohn-Sham scheme based on perturbation theory.

1. A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz.

2. Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

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

4. Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Compelexes.

5. Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations.

6. Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark.

7. Density functional theory in materials science.

8. Exchange-Correlation Functionals via Local Interpolation along the Adiabatic Connection.

9. DFT-inspired methods for quantum thermodynamics.

10. Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes.