Curvature Constrained Splines for DFTB Repulsive Potential Parametrization-Reference-Cited by-同舟云学术

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Curvature Constrained Splines for DFTB Repulsive Potential Parametrization

Published:2021-02-19 Issue:3 Volume:17 Page:1771-1781
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ammothum Kandy Akshay Krishna¹^ORCID,Wadbro Eddie²,Aradi Bálint³,Broqvist Peter¹^ORCID,Kullgren Jolla¹^ORCID

Affiliation:

1. Department of Chemistry - Ångström Laboratory, Uppsala University, Box 538, 751 21 Uppsala, Sweden

2. Department of Computing Science, Umeå University, Umeå SE-901 87, Sweden

3. Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany

Funder

Vetenskapsr?det

Center for Interdisciplinary Mathematics, Uppsala University

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c01156

Reference45 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. Density functional tight binding: values of semi-empirical methods in an ab initio era

4. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

5. Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D

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