Screening in Orbital-Density-Dependent Functionals-Reference-Cited by-同舟云学术

Screening in Orbital-Density-Dependent Functionals

Published:2018-03-01 Issue:5 Volume:14 Page:2549-2557
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Colonna Nicola¹^ORCID,Nguyen Ngoc Linh¹,Ferretti Andrea²,Marzari Nicola¹

Affiliation:

1. Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

2. Centro S3, CNR-Istituto Nanoscienze, 41125 Modena, Italy

Funder

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b01116

Reference90 articles.

1. Electronic excitations: density-functional versus many-body Green’s-function approaches

2. Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

3. Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities

4. Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues

5. Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”

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