Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method
Author:
Affiliation:
1. Bremen Center for Computational Materials Science, Universität Bremen, Am Fallturm 1, 28359 Bremen, Germany
2. Department of Theoretical Physics, University of Regensburg, 93040 Regensburg, Germany
Funder
German Academic Exchange Service
Deutsche Forschungsgemeinschaft
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5b01732
Reference36 articles.
1. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon
2. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
3. A Self-Consistent Charge Density-Functional Based Tight-Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology
4. Approximate density-functional calculations of spin densities in large molecular systems and complex solids
5. Relativistic Parametrization of the Self-Consistent-Charge Density-Functional Tight-Binding Method. 1. Atomic Wave Functions and Energies
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