Calibrating the unphysical divergence in TDDFT + U simulations of a correlated oxide-Reference-Cited by-同舟云学术

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Calibrating the unphysical divergence in TDDFT + U simulations of a correlated oxide

Published:2022-02 Issue: Volume:203 Page:111167
ISSN:0927-0256
Container-title:Computational Materials Science
language:en
Short-container-title:Computational Materials Science

Author:

You Peiwei,Chen Daqiang,Meng Sheng

Funder

National Natural Science Foundation of China

Chinese Academy of Sciences

Ministry of Science and Technology of the People's Republic of China

Publisher

Elsevier BV

Subject

Computational Mathematics,General Physics and Astronomy,Mechanics of Materials,General Materials Science,General Chemistry,General Computer Science

Reference35 articles.

1. Crossover from hydrogen to chemical bonding;Dereka;Science,2021

2. Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy;Nicholson;Phys. Rev. B,2019

3. Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition;Nicholson;Science,2018

4. Nanoscale-femtosecond dielectric response of Mott insulators captured by two-color near-field ultrafast electron microscopy;Fu;Nat. Commun.,2020

5. Ultrafast Formation of a Fermi-Dirac Distributed Electron Gas;Rohde;Phys. Rev. Lett.,2018

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