Variational Pair-Density Functional Theory: Dealing with Strong Correlation at the Protein Scale-Reference-Cited by-同舟云学术

Variational Pair-Density Functional Theory: Dealing with Strong Correlation at the Protein Scale

Published:2024-01-13 Issue:6 Volume:20 Page:2423-2432
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Scott Mikael¹^ORCID,Rodrigues Gabriel L. S.¹^ORCID,Li Xin²,Delcey Mickael G.³^ORCID

Affiliation:

1. Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden

2. PDC Center for High Performance Computing, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden

3. Division of Theoretical Chemistry, Department of Chemistry, Lund University, SE-221 00 Lund, Sweden

Funder

Vetenskapsr?det

Carl Tryggers Stiftelse f?r Vetenskaplig Forskning

Olle Engkvists Stiftelse

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01240

Reference52 articles.

1. An Introduction to Density Functional Theory

2. Inhomogeneous Electron Gas

3. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

4. Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

5. Modeling of charge-transfer transitions and excited states in d6 transition metal complexes by DFT techniques

Cited by 2 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. Approximate Functionals for Multistate Density Functional Theory;Journal of Chemical Theory and Computation;2024-06-21

2. Perspective: multi-configurational methods in bio-inorganic chemistry;Physical Chemistry Chemical Physics;2024