Computational Protocol to Evaluate Electron–Phonon Interactions Within Density Matrix Perturbation Theory-Reference-Cited by-同舟云学术

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Computational Protocol to Evaluate Electron–Phonon Interactions Within Density Matrix Perturbation Theory

Published:2022-09-20 Issue:10 Volume:18 Page:6031-6042
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Yang Han¹²^ORCID,Govoni Marco²³^ORCID,Kundu Arpan²^ORCID,Galli Giulia¹²³^ORCID

Affiliation:

1. Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States

2. Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States

3. Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Lemont, Illinois 60439, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00579

Reference81 articles.

1. �ber die Quantenmechanik der Elektronen in Kristallgittern

2. Microscopic Theory of Superconductivity

3. Ab initiocalculation of phonon dispersions in semiconductors

4. Phonons and related crystal properties from density-functional perturbation theory

5. Electron-phonon interaction using Wannier functions

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1. Influence of Electronic Correlations on Electron–Phonon Interactions of Molecular Systems with the GW and Coupled Cluster Methods;Journal of Chemical Theory and Computation;2024-07-02

2. First-Principles Calculations of P-B Co-Doped Cluster N-Type Diamond;Crystals;2024-05-16

3. Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-Vacancy Center in Diamond;The Journal of Physical Chemistry Letters;2024-01-17

4. Excited State Properties of Point Defects in Semiconductors and Insulators Investigated with Time-Dependent Density Functional Theory;Journal of Chemical Theory and Computation;2023-12-01

5. Combining electron-phonon and dynamical mean-field theory calculations of correlated materials: Transport in the correlated metal Sr2RuO4;Physical Review Materials;2023-09-01

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