DFTB Parameters for the Periodic Table: Part III, Spin-Orbit Coupling-Reference-Cited by-同舟云学术

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DFTB Parameters for the Periodic Table: Part III, Spin-Orbit Coupling

Published:2022-06-23 Issue:7 Volume:18 Page:4472-4481
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Jha Gautam¹²,Heine Thomas¹²³^ORCID

Affiliation:

1. Helmholtz-Zentrum Dresden-Rossendorf, Institut für Ressourcenökologie, Bautzner Landstraße 400, 01328 Dresden, Germany

2. TU Dresden, Fakultät für Chemie und Lebensmittelchemie, Bergstraße 66c, 01062 Dresden, Germany

3. Department of Chemistry, Yonsei University, Seodaemun-gu, Seoul120-749, Republic of Korea

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00376

Reference30 articles.

1. A Chemist's Guide to Density Functional Theory

2. Density functional theory: Its origins, rise to prominence, and future

3. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

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

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1. Density Functional Tight-Binding Models for Band Structures of Transition-Metal Alloys and Surfaces across the d-Block;Journal of Chemical Theory and Computation;2024-08-08

2. Laser pulse induced second- and third-harmonic generation of gold nanorods with real-time time-dependent density functional tight binding (RT-TDDFTB) method;The Journal of Chemical Physics;2024-07-23

3. Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations;The Journal of Chemical Physics;2024-07-03

4. Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table;Journal of Chemical Theory and Computation;2024-06-12

5. A microscopic mechanism of efflorescence on hemihydrate gypsum: Insight into the formation and diffusion of sodium impurities in hemihydrate gypsum crystals;Colloids and Surfaces A: Physicochemical and Engineering Aspects;2023-10

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