Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set-Reference-Cited by-同舟云学术

Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set

Published:2021-07-06 Issue:8 Volume:17 Page:5034-5049
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ivanov Aleksei V.¹,Levi Gianluca¹^ORCID,Jónsson Elvar Ö.¹,Jónsson Hannes¹^ORCID

Affiliation:

1. Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III, 107 Reykjavík, Iceland

Funder

Icelandic Centre for Research

H??sk??li ??slands

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00157

Reference104 articles.

1. Density-Functional Theory for Time-Dependent Systems

2. Casida, M. E. In Recent Advances in Density Functional Methods; Chong, D. P., Ed. World Scientific, 1995; pp 155–192.

3. Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules

4. Conical intersections and double excitations in time-dependent density functional theory

5. Double excitations within time-dependent density functional theory linear response

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