DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00523807" target="_blank" >RIV/61388963:_____/20:00523807 - isvavai.cz</a>

Result on the web

<a href="https://aip.scitation.org/doi/10.1063/1.5143190" target="_blank" >https://aip.scitation.org/doi/10.1063/1.5143190</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.5143190" target="_blank" >10.1063/1.5143190</a>

Result language

angličtina

Original language name

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Original language description

DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green's functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

—

Volume of the periodical

152

Issue of the periodical within the volume

12

Country of publishing house

US - UNITED STATES

Number of pages

19

Pages from-to

124101

UT code for WoS article

000521986100001

EID of the result in the Scopus database

2-s2.0-85082648402