JDFTx: Software for joint density-functional theory

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.; Gunceler, Deniz; Ozhabes, Yalcin; Arias, T. A.

doi:10.1016/j.softx.2017.10.006

Title: JDFTx: Software for joint density-functional theory

Journal Article · Tue Nov 14 00:00:00 EST 2017 · SoftwareX

DOI:https://doi.org/10.1016/j.softx.2017.10.006· OSTI ID:1438380

Sundararaman, Ravishankar ^[1]; Letchworth-Weaver, Kendra ^[2]; Schwarz, Kathleen A. ^[3]; Gunceler, Deniz ^[4]; Ozhabes, Yalcin ^[4]; Arias, T. A. ^[4]

Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Materials Science and Engineering
Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States). Material Measurement Lab.
Cornell Univ., Ithaca, NY (United States). Dept. of Physics

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.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: AC02-06CH11357; SC0001086; SC0004993

OSTI ID:: 1438380

Journal Information:: SoftwareX, Vol. 6, Issue C; ISSN 2352-7110

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (65)

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
First-principles computation of material properties: the ABINIT software project Gonze, X.; Beuken, J. -M.; Caracas, R. Computational Materials Science, Vol. 25, Issue 3 https://doi.org/10.1016/S0927-0256(02)00325-7	journal	November 2002
Architecture of Qbox: A scalable first-principles molecular dynamics code Gygi, F. IBM Journal of Research and Development, Vol. 52, Issue 1.2 https://doi.org/10.1147/rd.521.0137	journal	January 2008
The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems Xu, Xin; Goddard, William A. The Journal of Chemical Physics, Vol. 121, Issue 9 https://doi.org/10.1063/1.1771632	journal	September 2004
Band Offsets at the Interface between Crystalline and Amorphous Silicon from First Principles Jarolimek, K.; Hazrati, E.; de Groot, R. A. Physical Review Applied, Vol. 8, Issue 1 https://doi.org/10.1103/PhysRevApplied.8.014026	journal	July 2017
Unified Approach for Molecular Dynamics and Density-Functional Theory Car, R.; Parrinello, M. Physical Review Letters, Vol. 55, Issue 22 https://doi.org/10.1103/PhysRevLett.55.2471	journal	November 1985
Joint density-functional theory for electronic structure of solvated systems Petrosyan, S. A.; Briere, Jean-Francois; Roundy, David Physical Review B, Vol. 75, Issue 20 https://doi.org/10.1103/PhysRevB.75.205105	journal	May 2007
New algebraic formulation of density functional calculation Ismail-Beigi, Sohrab; Arias, T. A. Computer Physics Communications, Vol. 128, Issue 1-2 https://doi.org/10.1016/S0010-4655(00)00072-2	journal	June 2000
Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water Sundararaman, Ravishankar; Arias, T. A. Computer Physics Communications, Vol. 185, Issue 3 https://doi.org/10.1016/j.cpc.2013.11.013	journal	March 2014
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G. The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396 https://doi.org/10.1021/jp810292n	journal	May 2009
Revised self-consistent continuum solvation in electronic-structure calculations Andreussi, Oliviero; Dabo, Ismaila; Marzari, Nicola The Journal of Chemical Physics, Vol. 136, Issue 6 https://doi.org/10.1063/1.3676407	journal	February 2012
The importance of nonlinear fluid response in joint density-functional theory studies of battery systems Gunceler, Deniz; Letchworth-Weaver, Kendra; Sundararaman, Ravishankar Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 7 https://doi.org/10.1088/0965-0393/21/7/074005	journal	October 2013
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra The Journal of Chemical Physics, Vol. 140, Issue 8 https://doi.org/10.1063/1.4865107	journal	February 2014
Function minimization by conjugate gradients Fletcher, R. The Computer Journal, Vol. 7, Issue 2 https://doi.org/10.1093/comjnl/7.2.149	journal	February 1964
Maximally localized generalized Wannier functions for composite energy bands Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 56, Issue 20 https://doi.org/10.1103/PhysRevB.56.12847	journal	November 1997
Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules : I. Theory Pulay, P. Molecular Physics, Vol. 17, Issue 2 https://doi.org/10.1080/00268976900100941	journal	January 1969
Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems Sundararaman, Ravishankar; Arias, T. A. Physical Review B, Vol. 87, Issue 16 https://doi.org/10.1103/PhysRevB.87.165122	journal	April 2013
A recipe for free-energy functionals of polarizable molecular fluids Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Arias, T. A. The Journal of Chemical Physics, Vol. 140, Issue 14 https://doi.org/10.1063/1.4870653	journal	April 2014
Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge Letchworth-Weaver, Kendra; Arias, T. A. Physical Review B, Vol. 86, Issue 7 https://doi.org/10.1103/PhysRevB.86.075140	journal	August 2012
Spicing up continuum solvation models with SaLSA: The spherically averaged liquid susceptibility ansatz Sundararaman, Ravishankar; Schwarz, Kathleen A.; Letchworth-Weaver, Kendra The Journal of Chemical Physics, Vol. 142, Issue 5 https://doi.org/10.1063/1.4906828	journal	February 2015
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 103, Issue 2 https://doi.org/10.1103/PhysRevLett.103.026403	journal	July 2009
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space Moussa, Jonathan E.; Schultz, Peter A.; Chelikowsky, James R. The Journal of Chemical Physics, Vol. 136, Issue 20 https://doi.org/10.1063/1.4722993	journal	May 2012
Libxc: A library of exchange and correlation functionals for density functional theory Marques, Miguel A. L.; Oliveira, Micael J. T.; Burnus, Tobias Computer Physics Communications, Vol. 183, Issue 10 https://doi.org/10.1016/j.cpc.2012.05.007	journal	October 2012
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Pseudopotentials for high-throughput DFT calculations Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M. Computational Materials Science, Vol. 81 https://doi.org/10.1016/j.commatsci.2013.08.053	journal	January 2014
Optimization algorithm for the generation of ONCV pseudopotentials Schlipf, Martin; Gygi, François Computer Physics Communications, Vol. 196 https://doi.org/10.1016/j.cpc.2015.05.011	journal	November 2015
Ab initio molecular dynamics: Analytically continued energy functionals and insights into iterative solutions Arias, T. A.; Payne, M. C.; Joannopoulos, J. D. Physical Review Letters, Vol. 69, Issue 7 https://doi.org/10.1103/PhysRevLett.69.1077	journal	August 1992
Direct minimization technique for metals in density functional theory Freysoldt, Christoph; Boeck, Sixten; Neugebauer, Jörg Physical Review B, Vol. 79, Issue 24 https://doi.org/10.1103/PhysRevB.79.241103	journal	June 2009
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry Sundararaman, Ravishankar; Goddard, William A.; Arias, Tomas A. The Journal of Chemical Physics, Vol. 146, Issue 11 https://doi.org/10.1063/1.4978411	journal	March 2017
A computationally efficacious free-energy functional for studies of inhomogeneous liquid water Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Arias, T. A. The Journal of Chemical Physics, Vol. 137, Issue 4 https://doi.org/10.1063/1.4737392	journal	July 2012
The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model Sundararaman, Ravishankar; Goddard, William A. The Journal of Chemical Physics, Vol. 142, Issue 6 https://doi.org/10.1063/1.4907731	journal	February 2015
Self-consistent continuum solvation (SCCS): The case of charged systems Dupont, C.; Andreussi, O.; Marzari, N. The Journal of Chemical Physics, Vol. 139, Issue 21 https://doi.org/10.1063/1.4832475	journal	December 2013
Maximally localized Wannier functions for entangled energy bands Souza, Ivo; Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 65, Issue 3 https://doi.org/10.1103/PhysRevB.65.035109	journal	December 2001
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement Sundararaman, Ravishankar; Schwarz, Kathleen The Journal of Chemical Physics, Vol. 146, Issue 8 https://doi.org/10.1063/1.4976971	journal	February 2017
Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models Sundararaman, Ravishankar; Gunceler, Deniz; Arias, T. A. The Journal of Chemical Physics, Vol. 141, Issue 13 https://doi.org/10.1063/1.4896827	journal	October 2014
Towards a generalized iso-density continuum model for molecular solvents in plane-wave DFT Gunceler, Deniz; Arias, T. A. Modelling and Simulation in Materials Science and Engineering, Vol. 25, Issue 1 https://doi.org/10.1088/0965-0393/25/1/015004	journal	November 2016
Framework for solvation in quantum Monte Carlo Schwarz, Kathleen A.; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra Physical Review B, Vol. 85, Issue 20 https://doi.org/10.1103/PhysRevB.85.201102	journal	May 2012
Structure of the Photo-catalytically Active Surface of SrTiO ₃ Plaza, Manuel; Huang, Xin; Ko, J. Y. Peter Journal of the American Chemical Society, Vol. 138, Issue 25 https://doi.org/10.1021/jacs.6b03338	journal	June 2016
Nonradiative Plasmon Decay and Hot Carrier Dynamics: Effects of Phonons, Surfaces, and Geometry Brown, Ana M.; Sundararaman, Ravishankar; Narang, Prineha ACS Nano, Vol. 10, Issue 1 https://doi.org/10.1021/acsnano.5b06199	journal	December 2015
Nanoscale Imaging of Lithium Ion Distribution During In Situ Operation of Battery Electrode and Electrolyte Holtz, Megan E.; Yu, Yingchao; Gunceler, Deniz Nano Letters, Vol. 14, Issue 3 https://doi.org/10.1021/nl404577c	journal	February 2014
Electroless Formation of Hybrid Lithium Anodes for Fast Interfacial Ion Transport Choudhury, Snehashis; Tu, Zhengyuan; Stalin, Sanjuna Angewandte Chemie International Edition, Vol. 56, Issue 42 https://doi.org/10.1002/anie.201707754	journal	September 2017
Formic acid oxidation on platinum: a simple mechanistic study Schwarz, Kathleen A.; Sundararaman, Ravishankar; Moffat, Thomas P. Physical Chemistry Chemical Physics, Vol. 17, Issue 32 https://doi.org/10.1039/C5CP03045E	journal	January 2015
Partial oxidation of step-bound water leads to anomalous pH effects on metal electrode step-edges Schwarz, Kathleen; Xu, Bingjun; Yan, Yushan Physical Chemistry Chemical Physics, Vol. 18, Issue 24 https://doi.org/10.1039/C6CP01652A	journal	January 2016
Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111) Xiao, Hai; Cheng, Tao; Goddard, William A. Journal of the American Chemical Society, Vol. 138, Issue 2 https://doi.org/10.1021/jacs.5b11390	journal	January 2016
The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO ₂ (110) Surface Ping, Yuan; Nielsen, Robert J.; Goddard, William A. Journal of the American Chemical Society, Vol. 139, Issue 1 https://doi.org/10.1021/jacs.6b07557	journal	December 2016
Surface Energy as a Descriptor of Catalytic Activity Zhuang, Houlong; Tkalych, Alexander J.; Carter, Emily A. The Journal of Physical Chemistry C, Vol. 120, Issue 41 https://doi.org/10.1021/acs.jpcc.6b09687	journal	October 2016
Polarization Dependence of Water Adsorption to CH ₃ NH ₃ PbI ₃ (001) Surfaces Koocher, Nathan Z.; Saldana-Greco, Diomedes; Wang, Fenggong The Journal of Physical Chemistry Letters, Vol. 6, Issue 21 https://doi.org/10.1021/acs.jpclett.5b01797	journal	October 2015
Dissecting graphene capacitance in electrochemical cell Sun, Sheng; Qi, Yue; Zhang, Tong-Yi Electrochimica Acta, Vol. 163 https://doi.org/10.1016/j.electacta.2015.02.049	journal	May 2015
Contribution of Dielectric Screening to the Total Capacitance of Few-Layer Graphene Electrodes Zhan, Cheng; Jiang, De-en The Journal of Physical Chemistry Letters, Vol. 7, Issue 5 https://doi.org/10.1021/acs.jpclett.6b00047	journal	February 2016
Boron Supercapacitors Zhan, Cheng; Zhang, Pengfei; Dai, Sheng ACS Energy Letters, Vol. 1, Issue 6 https://doi.org/10.1021/acsenergylett.6b00483	journal	November 2016
Solvation effects on the band edge positions of photocatalysts from first principles Ping, Yuan; Sundararaman, Ravishankar; Goddard III, William A. Physical Chemistry Chemical Physics, Vol. 17, Issue 45 https://doi.org/10.1039/C5CP05740J	journal	January 2015
Theoretical predictions for hot-carrier generation from surface plasmon decay Sundararaman, Ravishankar; Narang, Prineha; Jermyn, Adam S. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6788	journal	December 2014
Cubic Nonlinearity Driven Up-Conversion in High-Field Plasmonic Hot Carrier Systems Narang, Prineha; Sundararaman, Ravishankar; Jermyn, Adam S. The Journal of Physical Chemistry C, Vol. 120, Issue 37 https://doi.org/10.1021/acs.jpcc.6b03463	journal	July 2016
Plasmonic hot carrier dynamics in solid-state and chemical systems for energy conversion Narang, Prineha; Sundararaman, Ravishankar; Atwater, Harry A. Nanophotonics, Vol. 5, Issue 1 https://doi.org/10.1515/nanoph-2016-0007	journal	January 2016
Effects of Interlayer Coupling on Hot-Carrier Dynamics in Graphene-Derived van der Waals Heterostructures Narang, Prineha; Zhao, Litao; Claybrook, Steven Advanced Optical Materials, Vol. 5, Issue 15 https://doi.org/10.1002/adom.201600914	journal	March 2017
Plasmonic hot electron transport drives nano-localized chemistry Cortés, Emiliano; Xie, Wei; Cambiasso, Javier Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14880	journal	March 2017
Ab initio phonon coupling and optical response of hot electrons in plasmonic metals Brown, Ana M.; Sundararaman, Ravishankar; Narang, Prineha Physical Review B, Vol. 94, Issue 7 https://doi.org/10.1103/PhysRevB.94.075120	journal	August 2016
Experimental and Ab Initio Ultrafast Carrier Dynamics in Plasmonic Nanoparticles Brown, Ana M.; Sundararaman, Ravishankar; Narang, Prineha Physical Review Letters, Vol. 118, Issue 8 https://doi.org/10.1103/PhysRevLett.118.087401	journal	February 2017

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First-principles engineering of charged defects for two-dimensional quantum technologies Wu, Feng; Galatas, Andrew; Sundararaman, Ravishankar Physical Review Materials, Vol. 1, Issue 7 https://doi.org/10.1103/physrevmaterials.1.071001	journal	December 2017
Transport of hot carriers in plasmonic nanostructures Jermyn, Adam S.; Tagliabue, Giulia; Atwater, Harry A. Physical Review Materials, Vol. 3, Issue 7 https://doi.org/10.1103/physrevmaterials.3.075201	journal	July 2019
Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A. The Journal of Chemical Physics, Vol. 148, Issue 14 https://doi.org/10.1063/1.5024219	journal	April 2018
Uncovering electron-phonon scattering and phonon dynamics in type-I Weyl semimetals Coulter, Jennifer; Osterhoudt, Gavin B.; Garcia, Christina A. C. Physical Review B, Vol. 100, Issue 22 https://doi.org/10.1103/physrevb.100.220301	journal	December 2019
Substrate effects on charged defects in two-dimensional materials Wang, Dan; Sundararaman, Ravishankar Physical Review Materials, Vol. 3, Issue 8 https://doi.org/10.1103/physrevmaterials.3.083803	journal	August 2019
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Optoelectronic response of the type-I Weyl semimetals TaAs and NbAs from first principles Garcia, Christina A. C.; Coulter, Jennifer; Narang, Prineha Physical Review Research, Vol. 2, Issue 1 https://doi.org/10.1103/physrevresearch.2.013073	journal	January 2020
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Lead-related quantum emitters in diamond Trusheim, Matthew E.; Wan, Noel H.; Chen, Kevin C. Physical Review B, Vol. 99, Issue 7 https://doi.org/10.1103/physrevb.99.075430	journal	February 2019
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Related Subjects

97 MATHEMATICS AND COMPUTING
Density-functional theory
Electrochemistry
Electronic Structure
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Solvation

Title: JDFTx: Software for joint density-functional theory

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References (65)

Cited By (23)

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