Plane wave/pseudopotential implementation of excited state gradients in density functional linear response theory: A new routevia implicit differentiation-Reference-Cited by-同舟云学术

Plane wave/pseudopotential implementation of excited state gradients in density functional linear response theory: A new routevia implicit differentiation

Published:2005-04-08 Issue:14 Volume:122 Page:144101
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Doltsinis Nikos L.,Kosov D. S.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.1872812

Reference25 articles.

1. Density-Functional Theory for Time-Dependent Systems

2. Time-Dependent Density Functional Response Theory for Molecules

3. Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory

4. TEN TOPICAL QUESTIONS IN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

5. On the determination of excitation energies using density functional theory

Cited by 28 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. An efficient implementation of analytical nuclear gradients for linear-response time-dependent density functional theory in the plane wave basis;Electronic Structure;2023-04-14

2. Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper Nanoparticles;Journal of the American Chemical Society;2019-08-08

3. Fragment-based quantum mechanical calculation of protein-protein binding affinities;Journal of Computational Chemistry;2018-04-29

4. Analytical gradients for excitation energies from frozen-density embedding;Physical Chemistry Chemical Physics;2016

5. Subspace formulation of time-dependent density functional theory for large-scale calculations;The Journal of Chemical Physics;2015-08-14