Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response-Reference-Cited by-同舟云学术

Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response

Published:2015 Issue:47 Volume:17 Page:31405-31416
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yanai Takeshi¹²³⁴,Fann George I.⁵⁶⁷⁸,Beylkin Gregory⁹¹⁰¹¹⁸,Harrison Robert J.¹²¹³¹⁴⁸¹⁵

Affiliation:

1. Department of Theoretical and Computational Molecular Science

2. Institute for Molecular Science

3. Okazaki

4. Japan

5. Computer Science and Mathematics Division

6. Oak Ridge National Laboratory

7. Oak Ridge

8. USA

9. Department of Applied Mathematics

10. University of Colorado at Boulder

11. Boulder

12. Institute for Advanced Computational Science

13. Stony Brook University

14. Stony Brook

15. Computational Science Center

Abstract

A fully numerical method for the time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation is presented in a multiresolution analysis (MRA) approach.

Funder

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05821F

Reference52 articles.

1. Multiresolution quantum chemistry: Basic theory and initial applications

2. Multiresolution quantum chemistry in multiwavelet bases: Hartree–Fock exchange

3. Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree–Fock and density functional theory