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Developer Team

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__NOTITLE__
__NOTITLE__
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=NWChem developer consortium=
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=NWChem Development Consortium=
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==NWChem Core Developer Team==
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==Core Development Team==
{| border='1' style="width: 100%"
{| border='1' style="width: 100%"
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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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| [http://emslbios.pnl.gov/id/dejong_wa W. A. de Jong]
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| [http://www.emsl.pnl.gov/emslweb/people/eric-bylaska E. J. Bylaska]
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| Properties, relativistic effects, basis sets
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| [http://emslbios.pnl.gov/id/bylaska_ej E. J. Bylaska]
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| Plane wave development
| Plane wave development
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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]
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| DFT, TDDFT, embedding methods for materials
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| DFT, (LR/RT)-TDDFT, Excited-state methods
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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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| [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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| [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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| DFT, Parallelization infrastructure
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| E. Apra
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| DFT, Cray optimization
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| [http://www.pnl.gov/science/staff/staff_info.asp?staff_num=7066 T. P. Straatsma]
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| Molecular dynamics
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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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| [http://www.csm.ornl.gov/ccsg/html/staff/harrison.html R. J. Harrison] (ORNL)
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| [http://www.iacs.stonybrook.edu/people/faculty/robert-j-harrison R. J. Harrison] (Stony Brook)
| Multiresolution methods
| Multiresolution methods
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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://crd.lbl.gov/about/staff/amsc/scientific-computing-group-scg/bert-de-jong/ W. A. de Jong] (LBNL)
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| Properties, relativistic effects, basis sets, parallel performance, integrals, HPC
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|-
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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)
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| Molecular dynamics
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|-
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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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| [http://www.alcf.anl.gov/about/dir_detail.php?id=868 J. R. Hammond] ([http://www.anl.gov ANL])
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| [http://jeffhammond.github.io/ J. R. Hammond] ([http://pcl.intel-research.net/ Intel])
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| High accuracy response, IBM Blue Gene performance
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| Coupled cluster methods, performance optimization and multithreading
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| [http://www.nsm.buffalo.edu/~jochena/ J. Autschbach] (SUNY Buffalo)
| [http://www.nsm.buffalo.edu/~jochena/ J. Autschbach] (SUNY Buffalo)
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| [http://iqc.udg.es/~marcel/eng/index.html M. Swart] (Universitat de Girona, Spain)
| [http://iqc.udg.es/~marcel/eng/index.html M. Swart] (Universitat de Girona, Spain)
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| Improved DFT functionals
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| SSB-D functionals
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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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| Constrained DFT
| Constrained DFT
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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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| [http://www.cchem.berkeley.edu/mhggrp/Members.html R. Peverati] (UC Berkeley/LBNL)
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| Minnesota (Truhlar) functionals
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|-
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| [http://chem-faculty.lsu.edu/lopata/people.html K. Lopata] (LSU)
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| RT-TDDFT development
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| [http://sites.google.com/site/alvarovazquezmayagoitia/ A. Vazquez-Mayagoitia] ([http://www.anl.gov ANL])
| [http://sites.google.com/site/alvarovazquezmayagoitia/ A. Vazquez-Mayagoitia] ([http://www.anl.gov ANL])
| DFT functionals, properties
| DFT functionals, properties
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| Kiran Bhaskharan Nair (LSU)
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| Multireference Coupled Cluster (MRCC) Theory development
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==Contributors and Inactive Developers==
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{| style="width: 100%"
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| K. Glaesemann || L. D. Crosby  || D. Wang || P. Nichols || S. Hirata || M. T. Hackler || P.-D. Fan || M. Dupuis || D. M. A. Smith || A. Wong
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| V. Tipparaju || M. Krishnan || A. A. Auer || M. Nooijen || E. Brown || G. Cisneros || G. I. Fann || Z. Zhang || H. Fruchtl || J. Garza
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| [http://crd.lbl.gov/departments/computational-science/computational-chemistry-materials-and-climate/staff/postdoctoral-fellows/jbrabec Jiri Brabec] (LBNL)
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|-
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| Multireference Coupled Cluster (MRCC) Theory development
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| K. Hirao || R. Kendall || J. A. Nichols || K. Tsemekhman || K. Wolinski || J. Anchell || D. Bernholdt || P. Borowski || T. Clark || D. Clerc
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| H. Dachsel || M. Deegan || K. G. Dyall || D. Elwood || E. Glendening || M. Gutowski || A. Hess || J. Jaffe || B. Johnson || J. Ju
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| R. Kobayashi || R. Kutteh || Z. Lin || R. Littlefield || X. Long || B. Meng || T. Nakajima || S. Niu || L. Pollack || M. Rosing
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| G. Sandrone || M. Stave || H. Taylor || G. Thomas || J. H. van Lenthe || J. Nieplocha
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==Authors and Contributors ==
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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.

Latest revision as of 16:19, 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.