modified on 15 April 2016 at 17:19 ••• 29,850 views

Developer Team

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! scope="col" style="width: 60%" align="left" | Current focus
! scope="col" style="width: 60%" align="left" | Current focus
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|-
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| [http://emslbios.pnl.gov/id/bylaska_ej E. J. Bylaska]
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| [http://www.emsl.pnl.gov/emslweb/people/eric-bylaska E. J. Bylaska]
| Plane wave development
| Plane wave development
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|-
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| [http://emslbios.pnl.gov/id/govind_n N. Govind]
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| [http://www.emsl.pnl.gov/emslweb/people/niri-govind N. Govind]
| DFT, (LR/RT)-TDDFT, Excited-state methods
| DFT, (LR/RT)-TDDFT, Excited-state methods
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|-
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| [http://emslbios.pnl.gov/id/kowalski_k K. Kowalski]
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| [http://www.emsl.pnl.gov/emslweb/people/karol-kowalski K. Kowalski]
| High accuracy methods
| High accuracy methods
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|-
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| [http://emslbios.pnl.gov/id/valiev_m M. Valiev]
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| [http://www.emsl.pnl.gov/emslweb/people/marat-valiev M. Valiev]
| QM/MM methodologies
| QM/MM methodologies
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|-
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| [http://emslbios.pnl.gov/id/van+dam_h H. J. J. van Dam]
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| [http://www.emsl.pnl.gov/emslweb/people/edoardo-apra E. Aprà]
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| DFT, Fault tolerance
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|-
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| [http://www.emsl.pnl.gov/emslweb/people/edoardo-apra E. Apra]
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| DFT, Parallelization infrastructure
| DFT, Parallelization infrastructure
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|-
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| Multiresolution methods
| Multiresolution methods
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|-
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| [http://crd.lbl.gov/about/staff/amsc/scientific-computing-group-scg/bert-de-jong/ W. A. de Jong]
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| [http://crd.lbl.gov/about/staff/amsc/scientific-computing-group-scg/bert-de-jong/ W. A. de Jong] (LBNL)
| Properties, relativistic effects, basis sets, parallel performance, integrals, HPC
| Properties, relativistic effects, basis sets, parallel performance, integrals, HPC
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|-
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| [https://www.olcf.ornl.gov/about-olcf/groups/ T. P. Straatsma]
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| [http://www.linkedin.com/in/huubvandam H. J. J. van Dam] (BNL)
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| DFT, Fault tolerance
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|-
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| [http://www.olcf.ornl.gov/about-olcf/groups/ T. P. Straatsma] (ORNL)
| Molecular dynamics
| Molecular dynamics
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|-
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| [http://www.chem.iastate.edu/faculty/Theresa_Windus/ T. L. Windus] (Iowa State University and AMES)
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| [http://www.chem.iastate.edu/faculty/Theresa_Windus/ T. L. Windus] (Iowa State U. and AMES)
| Dynamic nucleation theory
| Dynamic nucleation theory
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| SSB-D functionals
| SSB-D functionals
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|-
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| [http://www.bnl.gov/cfn/people/?id=23957 Q. Wu] (BNL)
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| [http://pubweb.bnl.gov/~qinwu/Site/About_Me.html Q. Wu] (BNL)
| Constrained DFT
| Constrained DFT
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|-  
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| Constrained DFT
| Constrained DFT
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|-
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| [http://comp.chem.umn.edu/~zhaoy/ Y. Zhao] (Hewlett-Packard)
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| [http://www.hpl.hp.com/people/yan_zhao3/ Y. Zhao] (Hewlett-Packard)
| Minnesota (Truhlar) functionals
| Minnesota (Truhlar) functionals
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|-
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| R. Peverati (University of Minnesota -Truhlar Group)
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| [http://www.cchem.berkeley.edu/mhggrp/Members.html R. Peverati] (UC Berkeley/LBNL)
| Minnesota (Truhlar) functionals
| Minnesota (Truhlar) functionals
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|-
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| K. Lopata (PNNL, NWChem Group)
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| [http://chem-faculty.lsu.edu/lopata/people.html K. Lopata] (LSU)
| RT-TDDFT development
| RT-TDDFT development
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| Kiran Bhaskharan Nair (LSU)
| Kiran Bhaskharan Nair (LSU)
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| Multireference Coupled Cluster (MRCC) Theory development
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|-
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| [http://crd.lbl.gov/departments/computational-science/computational-chemistry-materials-and-climate/staff/postdoctoral-fellows/jbrabec Jiri Brabec] (LBNL)
| Multireference Coupled Cluster (MRCC) Theory development
| Multireference Coupled Cluster (MRCC) Theory development
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|-
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==Authors and Contributors ==
==Authors and Contributors ==
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E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind,
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E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,  S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
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K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam,
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D. Wang, T. L. Windus, J. Hammond, J. Autschbach,
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K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. Krishnamoorthy,
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W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
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S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
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A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
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R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
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R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith,
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J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
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A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van
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Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
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G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
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R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
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J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
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H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
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E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe,
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B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
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R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu,
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L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave,
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H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
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Latest revision as of 17:19, 15 April 2016

Contents

NWChem Development Consortium

Core Development Team

Name Current focus
E. J. Bylaska Plane wave development
N. Govind DFT, (LR/RT)-TDDFT, Excited-state methods
K. Kowalski High accuracy methods
M. Valiev QM/MM methodologies
E. Aprà DFT, Parallelization infrastructure

Active Developers

Name Current focus
R. J. Harrison (Stony Brook) Multiresolution methods
W. A. de Jong (LBNL) Properties, relativistic effects, basis sets, parallel performance, integrals, HPC
H. J. J. van Dam (BNL) DFT, Fault tolerance
T. P. Straatsma (ORNL) Molecular dynamics
T. L. Windus (Iowa State U. and AMES) Dynamic nucleation theory
J. R. Hammond (Intel) Coupled cluster methods, performance optimization and multithreading
J. Autschbach (SUNY Buffalo) Response properties, relativistic effects
L. Jensen (Penn State) DFT functionals, properties
M. Swart (Universitat de Girona, Spain) SSB-D functionals
Q. Wu (BNL) Constrained DFT
T. Van Voorhis (MIT) Constrained DFT
Y. Zhao (Hewlett-Packard) Minnesota (Truhlar) functionals
R. Peverati (UC Berkeley/LBNL) Minnesota (Truhlar) functionals
K. Lopata (LSU) RT-TDDFT development
A. Vazquez-Mayagoitia (ANL) DFT functionals, properties
Kiran Bhaskharan Nair (LSU) Multireference Coupled Cluster (MRCC) Theory development
Jiri Brabec (LBNL) Multireference Coupled Cluster (MRCC) Theory development

Authors and Contributors

E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.