Entwistle, M. T. and Godby, R. W. orcid.org/0000-0002-1012-4176 (2020) Exact nonadiabatic part of the Kohn-Sham potential and its fluidic approximation. PHYSICAL REVIEW MATERIALS. 035002. ISSN 2475-9953
Abstract
We present a simple geometrical "fluidic" approximation to the nonadiabatic part of the Kohn-Sham potential, vKS, of time-dependent density-functional theory (DFT). This part of vKS is often crucial, but most practical functionals utilize an adiabatic approach based on ground-state DFT, limiting their accuracy in many situations. For a variety of model systems, we calculate the exact time-dependent electron density and find that the fluidic approximation corrects a large part of the error arising from the "exact adiabatic" approach, even when the system is evolving far from adiabatically.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | ©2020 American Physical Society. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Depositing User: | Pure (York) |
Date Deposited: | 01 May 2020 09:30 |
Last Modified: | 06 Jan 2025 00:15 |
Published Version: | https://doi.org/10.1103/PhysRevMaterials.4.035002 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1103/PhysRevMaterials.4.035002 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:160118 |
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