DFTB Parameters for the Periodic Table: Part 1, Electronic Structure | Zendy

Mohammad Wahiduzzaman | Zendy; Augusto F. Oliveira | Zendy; Pier Philipsen | Zendy; Lyuben Zhechkov | Zendy; Erik van Lenthe | Zendy; Henryk A. Witek | Zendy; Thomas Heine | Zendy

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DFTB Parameters for the Periodic Table: Part 1, Electronic Structure

Author(s) -

Mohammad Wahiduzzaman,

Augusto F. Oliveira,

Pier Philipsen,

Lyuben Zhechkov,

Erik van Lenthe,

Henryk A. Witek,

Thomas Heine

Publication year - 2013

Publication title -

journal of chemical theory and computation

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.001

H-Index - 185

eISSN - 1549-9626

pISSN - 1549-9618

DOI - 10.1021/ct4004959

Subject(s) - parametrization (atmospheric modeling) , periodic table , scheme (mathematics) , tight binding , table (database) , atomic orbital , electronic structure , computer science , crystal (programming language) , algorithm , statistical physics , computational chemistry , physics , data mining , mathematics , chemistry , quantum mechanics , mathematical analysis , radiative transfer , electron , programming language

A parametrization scheme for the electronic part of the density-functional based tight-binding (DFTB) method that covers the periodic table is presented. A semiautomatic parametrization scheme has been developed that uses Kohn-Sham energies and band structure curvatures of real and fictitious homoatomic crystal structures as reference data. A confinement potential is used to tighten the Kohn-Sham orbitals, which includes two free parameters that are used to optimize the performance of the method. The method is tested on more than 100 systems and shows excellent overall performance.

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