Multi-state pair-density functional theory-Reference-Cited by-同舟云学术

Multi-state pair-density functional theory

Published:2020 Issue: Volume:224 Page:348-372
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Bao Jie J.¹²³⁴⁵^ORCID,Zhou Chen¹²³⁴⁵^ORCID,Varga Zoltan¹²³⁴⁵^ORCID,Kanchanakungwankul Siriluk¹²³⁴⁵^ORCID,Gagliardi Laura¹²³⁴⁵^ORCID,Truhlar Donald G.¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry

2. Chemical Theory Center, and Minnesota Supercomputing Institute

3. University of Minnesota

4. Minneapolis

5. USA

Abstract

Multi-state Pair-Density Functional Theory (MS-PDFT) gives the correct topology of interacting potential energy surfaces where state-specific calculations fail.

Funder

National Science Foundation

Air Force Office of Scientific Research

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/FD/D0FD00037J

Reference64 articles.

1. Density Functional Theory of Electronic Structure

2. Perspective: Kohn-Sham density functional theory descending a staircase

3. Spectroscopic effects of conical intersections of molecular potential energy surfaces

4. A. W. Jasper , B. K.Kendrick , C. A.Mead and D. G.Truhlar , Non-Born–Oppenheimer Chemistry: Potential Surfaces, Couplings, and Dynamics , in Modern Trends in Chemical Reaction Dynamics: Experiment and Theory (Part 1) , ed. X. Yang and K. Liu , World Scientific , Singapore , 2004 , pp. 329–391

5. Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe2(dobdc)

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