JDFTx: Software for joint density-functional theory

SoftwareX - Tập 6 - Trang 278-284 - 2017
Ravishankar Sundararaman1, Kendra Letchworth‐Weaver2, Kathleen Schwarz3, Deniz Gunceler4, Yalcin Ozhabes4, T. A. Arias4
1Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180, United States
2Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL 60439, United States
3National Institute of Standards and Technology, Material Measurement Laboratory, Gaithersburg, MD, 20899, United States
4Department of Physics, Cornell University, Ithaca, NY 14853, United States

Tóm tắt

Từ khóa


Tài liệu tham khảo

Frisch, 2009

Kresse, 1996, Comput Mater Sci, 6, 15, 10.1016/0927-0256(96)00008-0

Giannozzi, 2009, J Phys: Condens Matter, 21, 395502

Gonze, 2002, Comput Mater Sci, 25, 478, 10.1016/S0927-0256(02)00325-7

Gygi, 2008, IBM J Res Dev, 52, 137, 10.1147/rd.521.0137

Xu, 2004, J Chem Phys, 121, 4068, 10.1063/1.1771632

Jarolimek, 2017, Phys Rev Appl, 8, 014026, 10.1103/PhysRevApplied.8.014026

Car, 1985, Phys Rev Lett, 55, 2471, 10.1103/PhysRevLett.55.2471

Wu, 2017, 65

Petrosyan, 2007, Phys Rev B, 75, 205105, 10.1103/PhysRevB.75.205105

Ismail-Beigi, 2000, Comput Phys Comm, 128, 1, 10.1016/S0010-4655(00)00072-2

Sundararaman, 2014, Comput Phys Comm, 185, 818, 10.1016/j.cpc.2013.11.013

Kohn, 1965, Phys Rev, 140, A1133, 10.1103/PhysRev.140.A1133

Marenich, 2009, J Phys Chem B, 113, 6378, 10.1021/jp810292n

Andreussi, 2012, J Chem Phys, 136, 064102, 10.1063/1.3676407

Gunceler, 2013, Modelling Simul Mater Sci Eng, 21, 074005, 10.1088/0965-0393/21/7/074005

Matthew, 2014, J Chem Phys, 140, 084106, 10.1063/1.4865107

Fletcher, 1964, Comp J, 7, 149, 10.1093/comjnl/7.2.149

Marzari, 1997, Phys Rev B, 56, 12847, 10.1103/PhysRevB.56.12847

Liu, 1989, Math Program, 45, 503, 10.1007/BF01589116

Pulay, 1969, Mol Phys, 17, 197, 10.1080/00268976900100941

Sundararaman, 2013, Phys Rev B, 87, 165122, 10.1103/PhysRevB.87.165122

Sundararaman, 2014, J Chem Phys, 140, 144504, 10.1063/1.4870653

Letchworth-Weaver, 2012, Phys Rev B, 86, 075140, 10.1103/PhysRevB.86.075140

Sundararaman, 2015, J Chem Phys, 142, 054102, 10.1063/1.4906828

van Heesch D. Doxygen, http://www.doxygen.org.

Perdew, 1981, Phys Rev B, 23, 5048, 10.1103/PhysRevB.23.5048

Perdew, 1996, Phys Rev Lett, 77, 3865, 10.1103/PhysRevLett.77.3865

Perdew, 2008, Phys Rev Lett, 100, 136406, 10.1103/PhysRevLett.100.136406

Perdew, 2009, Phys Rev Lett, 103, 026403, 10.1103/PhysRevLett.103.026403

Adamo, 1999, J Phys Chem, 110, 6158, 10.1063/1.478522

Krukau, 2006, J Chem Phys, 125, 224106, 10.1063/1.2404663

Moussa, 2012, J Chem Phys, 136, 204117, 10.1063/1.4722993

Marques, 2012, Comput Phys Comm, 183, 2272, 10.1016/j.cpc.2012.05.007

Dudarev, 1998, Phys Rev B, 57, 1505, 10.1103/PhysRevB.57.1505

Grimme, 2006, J Comput Chem, 27, 1787, 10.1002/jcc.20495

Garrity, 2014, Comput Mater Sci, 81, 446, 10.1016/j.commatsci.2013.08.053

Schlipf, 2015, Comput Phys Comm, 196, 36, 10.1016/j.cpc.2015.05.011

Arias, 1992, Phys Rev Lett, 69, 1077, 10.1103/PhysRevLett.69.1077

Freysoldt, 2009, Phys Rev B, 79, 241103(R), 10.1103/PhysRevB.79.241103

Kresse, 1996, Phys Rev B, 54, 11169, 10.1103/PhysRevB.54.11169

Sundararaman, 2017, J Chem Phys, 146, 114104, 10.1063/1.4978411

Sundararaman, 2012, J Chem Phys, 137, 044107, 10.1063/1.4737392

Sundararaman, 2015, J Chem Phys, 142, 064107, 10.1063/1.4907731

Dupont, 2013, J Chem Phys, 139, 214110, 10.1063/1.4832475

Souza, 2001, Phys Rev B, 65, 035109, 10.1103/PhysRevB.65.035109

Larsen, 2017, J Phys: Condens Matter, 29, 273002

Henkelman, 2000, H Jonsson, 113, 9901

Needs, 2010, J Phys: Condens Matter, 22, 023201

Momma, 2011, J Appl Crystallogr, 44, 1272, 10.1107/S0021889811038970

Sundararaman, 2017, J Chem Phys, 146, 084111, 10.1063/1.4976971

Sundararaman, 2014, J Chem Phys, 141, 134105, 10.1063/1.4896827

Gunceler, 2017, Modelling Simul Mater Sci Eng, 25, 015004, 10.1088/0965-0393/25/1/015004

Schwarz, 2012, Phys Rev B, 85, 201102(R), 10.1103/PhysRevB.85.201102

Schwarz K, Sundararaman R, Arias TA. J. Chem. Phys. 142.

Plaza, 2016, J Am Chem Soc, 138, 7816, 10.1021/jacs.6b03338

Brown, 2016, ACS Nano, 10, 957, 10.1021/acsnano.5b06199

Holtz, 2014, Nano Lett, 14, 1453, 10.1021/nl404577c

Ozhabes Y, Gunceler D, Arias TA. Stability and surface diffusion at lithium-electrolyte interphases with connections to dendrite suppression, arXiv:1504.05799.

Choudhury, 2017, Angew Chem Int Ed, 56, 13070, 10.1002/anie.201707754

Schwarz, 2015, Phys Chem Chem Phys, 17, 20805, 10.1039/C5CP03045E

Schwarz, 2016, Phys Chem Chem Phys, 18, 16216, 10.1039/C6CP01652A

Xiao, 2016, J Am Chem Soc, 138, 483, 10.1021/jacs.5b11390

Ping, 2017, J Am Chem Soc, 139, 149, 10.1021/jacs.6b07557

Zhuang, 2016, J Phys Chem C, 120, 23698, 10.1021/acs.jpcc.6b09687

Koocher, 2015, J Phys Chem Lett, 6, 4371, 10.1021/acs.jpclett.5b01797

Sun, 2015, Electrochim Acta, 163, 296, 10.1016/j.electacta.2015.02.049

Zhan, 2016, J Phys Chem Lett, 7, 789, 10.1021/acs.jpclett.6b00047

Zhan, 2016, ACS Energy Lett, 1, 1241, 10.1021/acsenergylett.6b00483

Zhan, 2016, J Phys: Condens Matter, 28, 464004

Ping, 2015, Phys Chem Chem Phys, 17, 30499, 10.1039/C5CP05740J

Sundararaman R, Ping Y. J Chem Phys 146(10).

Sundararaman, 2014, Nat Comm, 5, 5788, 10.1038/ncomms6788

Narang, 2016, J Phys Chem C, 120, 21056, 10.1021/acs.jpcc.6b03463

Narang, 2016, Nanophotonics, 5, 96, 10.1515/nanoph-2016-0007

Narang, 2017, Adv Opt Mater, 5, 1600914, 10.1002/adom.201600914

Cortes, 2017, Nature Commun, 8, 14880, 10.1038/ncomms14880

Jermyn A, Tagliabue G, Atwater HA, Goddard III WA, Narang P, Sundararaman R. Far-from-equilibrium transport of excited carriers in nanostructures, arXiv:1707.07060, 2017.

Brown, 2016, Phys Rev B, 94, 075120, 10.1103/PhysRevB.94.075120

Brown, 2017, Phys Rev Lett, 118, 087401, 10.1103/PhysRevLett.118.087401