Tracking Excited States in Wave Function Optimization Using Density Matrices and Variational Principles-Reference-Cited by-同舟云学术

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Tracking Excited States in Wave Function Optimization Using Density Matrices and Variational Principles

Published:2019-08-08 Issue:9 Volume:15 Page:4790-4803
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Tran Lan Nguyen¹²^ORCID,Shea Jacqueline A. R.¹,Neuscamman Eric¹³^ORCID

Affiliation:

1. Department of Chemistry, University of California, Berkeley, California 94720, United States

2. Ho Chi Minh City Institute of Physics, VAST, Ho Chi Minh City 700000, Vietnam

3. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

Funder

Basic Energy Sciences

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00351

Reference79 articles.

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

2. Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

3. Communication: Configuration interaction singles has a large systematic bias against charge-transfer states

4. Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

5. Iterative and non-iterative triple excitation corrections in coupled-cluster methods for excited electronic states: the EOM-CCSDT-3 and EOM-CCSD(T̃) methods

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