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Title: JDFTx: Software for joint density-functional theory

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.
 [1] ;  [2] ;  [3] ;  [4] ;  [4] ;  [4]
  1. Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Materials Science and Engineering
  2. Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials
  3. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States). Material Measurement Lab.
  4. Cornell Univ., Ithaca, NY (United States). Dept. of Physics
Publication Date:
Grant/Contract Number:
AC02-06CH11357; SC0001086; SC0004993
Accepted Manuscript
Journal Name:
Additional Journal Information:
Journal Volume: 6; Journal Issue: C; Journal ID: ISSN 2352-7110
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
Country of Publication:
United States
97 MATHEMATICS AND COMPUTING; Density-functional theory; Electrochemistry; Electronic Structure; Light-matter interactions; Solvation
OSTI Identifier: