Skip to main content

JDFTx: Software for joint density-functional theory

Cornell Affiliated Author(s)

Author

R. Sundararaman
K. Letchworth-Weaver
K.A. Schwarz
D. Gunceler
Y. Ozhabes
Tomas Arias

Abstract

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units). This code hosts the development of joint density-functional theory (JDFT) that combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations. © 2017 The Authors

Date Published

Journal

SoftwareX

Volume

6

Number of Pages

278-284,

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85033664929&doi=10.1016%2fj.softx.2017.10.006&partnerID=40&md5=73ba9f42ac0f93f06992ed8afa4b18ba

DOI

10.1016/j.softx.2017.10.006

Group (Lab)

Tomas Arias Group

Funding Source

DE-SC0004993
2013–2016
DE-SC0001086

Download citation