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JDFTx: software for joint density-functional theory

Published

Author(s)

Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen A. Schwarz, Deniz Gunceler, Akif Ozhabes, Tomas Arias

Abstract

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first prin- ciples 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 in compact-yet-efficient C++ code based on an algebraic formula- tion. In particular, 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, it facilitates the development of multi-scale toolkits that connect to ab initio calculations, eg. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.
Citation
softwareX

Keywords

Density functional theory, Electronic structure, Solvation, Electrochemistry, Light-matter interactions PACS: 31.15.A-, 82.45.Jn, 82.20.Yn, 72.20.Ht, 73.20.Mf
Created October 18, 2017, Updated January 3, 2018