Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method-Reference-Cited by-同舟云学术

Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method

Published:2004-03-10 Issue:13 Volume:108 Page:2545-2549
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Kalinowski Jaroslaw A.¹,Lesyng Bogdan¹,Thompson Jason D.¹,Cramer Christopher J.¹,Truhlar Donald G.¹

Affiliation:

1. Department of Biophysics, University of Warsaw, Zwirki i Wigry 93, 02-089 Warsaw, Poland, Interdisciplinary Centre for Mathematical and Computational Modeling, University of Warsaw, Pawinskiego 5a, 02-106 Warsaw, Poland, and Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp037288%2B

Reference38 articles.

1. Density-functional-based construction of transferable nonorthogonal tight-binding potentials for Si and SiH

2. Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme

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

4. A Self-Consistent Charge Density-Functional Based Tight-Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology

5. Atomic and Electronic Structures of Reconstructed Si(100) Surfaces

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