NWChem: Past, present, and future

Author:

Aprà E.1ORCID,Bylaska E. J.1ORCID,de Jong W. A.2ORCID,Govind N.1ORCID,Kowalski K.1ORCID,Straatsma T. P.3ORCID,Valiev M.1ORCID,van Dam H. J. J.4,Alexeev Y.5ORCID,Anchell J.6,Anisimov V.5,Aquino F. W.7,Atta-Fynn R.8,Autschbach J.9ORCID,Bauman N. P.1ORCID,Becca J. C.10,Bernholdt D. E.11ORCID,Bhaskaran-Nair K.12,Bogatko S.13,Borowski P.14,Boschen J.15,Brabec J.16,Bruner A.17,Cauët E.18,Chen Y.19,Chuev G. N.20ORCID,Cramer C. J.21ORCID,Daily J.1,Deegan M. J. O.22,Dunning T. H.23ORCID,Dupuis M.9ORCID,Dyall K. G.24,Fann G. I.11,Fischer S. A.25,Fonari A.26,Früchtl H.27,Gagliardi L.21ORCID,Garza J.28,Gawande N.1,Ghosh S.29ORCID,Glaesemann K.1,Götz A. W.30ORCID,Hammond J.6ORCID,Helms V.31ORCID,Hermes E. D.32,Hirao K.33,Hirata S.34ORCID,Jacquelin M.2,Jensen L.10ORCID,Johnson B. G.35ORCID,Jónsson H.36ORCID,Kendall R. A.11,Klemm M.6ORCID,Kobayashi R.37ORCID,Konkov V.38,Krishnamoorthy S.1,Krishnan M.19,Lin Z.39,Lins R. D.40,Littlefield R. J.41,Logsdail A. J.42ORCID,Lopata K.43ORCID,Ma W.44,Marenich A. V.21,Martin del Campo J.45ORCID,Mejia-Rodriguez D.46ORCID,Moore J. E.6,Mullin J. M.47,Nakajima T.48ORCID,Nascimento D. R.1,Nichols J. A.11,Nichols P. J.49,Nieplocha J.1,Otero-de-la-Roza A.50,Palmer B.1,Panyala A.1ORCID,Pirojsirikul T.51ORCID,Peng B.1ORCID,Peverati R.38ORCID,Pittner J.52,Pollack L.53,Richard R. M.54ORCID,Sadayappan P.55,Schatz G. C.56ORCID,Shelton W. A.57,Silverstein D. W.58,Smith D. M. A.6,Soares T. A.59ORCID,Song D.1ORCID,Swart M.60ORCID,Taylor H. L.61,Thomas G. S.1,Tipparaju V.62,Truhlar D. G.21ORCID,Tsemekhman K.63,Van Voorhis T.64,Vázquez-Mayagoitia Á.5,Verma P.65ORCID,Villa O.66,Vishnu A.1,Vogiatzis K. D.67,Wang D.68ORCID,Weare J. H.69,Williamson M. J.70ORCID,Windus T. L.71,Woliński K.14,Wong A. T.72,Wu Q.4ORCID,Yang C.2,Yu Q.73,Zacharias M.74,Zhang Z.75ORCID,Zhao Y.76ORCID,Harrison R. J.77

Affiliation:

1. Pacific Northwest National Laboratory, Richland, Washington 99352, USA

2. Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

3. National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

4. Brookhaven National Laboratory, Upton, New York 11973, USA

5. Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, USA

6. Intel Corporation, Santa Clara, California 95054, USA

7. QSimulate, Cambridge, Massachusetts 02139, USA

8. Department of Physics, The University of Texas at Arlington, Arlington, Texas 76019, USA

9. Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260, USA

10. Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, USA

11. Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

12. Washington University, St. Louis, Missouri 63130, USA

13. 4G Clinical, Wellesley, Massachusetts 02481, USA

14. Faculty of Chemistry, Maria Curie-Skłodowska University in Lublin, 20-031 Lublin, Poland

15. Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA

16. J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, 18223 Prague 8, Czech Republic

17. Department of Chemistry and Physics, University of Tennessee at Martin, Martin, Tennessee 38238, USA

18. Service de Chimie Quantique et Photophysique (CP 160/09), Université libre de Bruxelles, B-1050 Brussels, Belgium

19. Facebook, Menlo Park, California 94025, USA

20. Institute of Theoretical and Experimental Biophysics, Russian Academy of Science, Pushchino, Moscow Region 142290, Russia

21. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA

22. SKAO, Jodrell Bank Observatory, Macclesfield SK11 9DL, United Kingdom

23. Department of Chemistry, University of Washington, Seattle, Washington 98195, USA

24. Dirac Solutions, Portland, Oregon 97229, USA

25. Chemistry Division, U. S. Naval Research Laboratory, Washington, DC 20375, USA

26. School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, USA

27. EaStCHEM and School of Chemistry, University of St. Andrews, St. Andrews KY16 9ST, United Kingdom

28. Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, Col. Vicentina, Iztapalapa, C.P. 09340 Ciudad de México, Mexico

29. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 5545, USA

30. San Diego Supercomputer Center, University of California, San Diego, La Jolla, California 92093, USA

31. Center for Bioinformatics, Saarland University, D-66041 Saarbrücken, Germany

32. Combustion Research Facility, Sandia National Laboratories, Livermore, California 94551, USA

33. Next-generation Molecular Theory Unit, Advanced Science Institute, RIKEN, Saitama 351-0198, Japan

34. Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA

35. Acrobatiq, Pittsburgh, Pennsylvania 15206, USA

36. Faculty of Physical Sciences, University of Iceland, Reykjavík, Iceland and Department of Applied Physics, Aalto University, FI-00076 Aalto, Espoo, Finland

37. ANU Supercomputer Facility, Australian National University, Canberra, Australia

38. Chemistry Program, Florida Institute of Technology, Melbourne, Florida 32901, USA

39. Department of Physics, University of Science and Technology of China, Hefei, China

40. Aggeu Magalhaes Institute, Oswaldo Cruz Foundation, Recife, Brazil

41. Zerene Systems LLC, Richland, Washington 99354, USA

42. Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff, Wales CF10 3AT, United Kingdom

43. Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803, USA

44. Institute of Software, Chinese Academy of Sciences, Beijing, China

45. Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, México City, Mexico

46. Quantum Theory Project, Department of Physics, University of Florida, Gainesville, Florida 32611, USA

47. DCI-Solutions, Aberdeen Proving Ground, Maryland 21005, USA

48. Computational Molecular Science Research Team, RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan

49. Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

50. Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, 33006 Oviedo, Spain

51. Department of Chemistry, Prince of Songkla University, Hat Yai, Songkhla 90112, Thailand

52. J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., 18223 Prague 8, Czech Republic

53. StudyPoint, Boston, Massachusetts 02114, USA

54. Ames Laboratory, Ames, Iowa 50011, USA

55. School of Computing, University of Utah, Salt Lake City, Utah 84112, USA

56. Department of Chemistry, Northwestern University, Evanston, Illinois 60208, USA

57. Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803, USA

58. Universal Display Corporation, Ewing, New Jersey 08618, USA

59. Dept. of Fundamental Chemistry, Universidade Federal de Pernambuco, Recife, Brazil

60. ICREA, 08010 Barcelona, Spain and Universitat Girona, Institut de Química Computacional i Catàlisi, Campus Montilivi, 17003 Girona, Spain

61. CD-adapco/Siemens, Melville, New York 11747, USA

62. Cray Inc., Bloomington, Minnesota 55425, USA

63. Gympass, New York, New York 10013, USA

64. Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA

65. 1QBit, Vancouver, British Columbia V6E 4B1, Canada

66. NVIDIA, Santa Clara, California 95051, USA

67. Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996, USA

68. College of Physics and Electronics, Shandong Normal University, Jinan, Shandong 250014, China

69. Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, USA

70. Department of Chemistry, Cambridge University, Lensfield Road, Cambridge CB2 1EW, United Kingdom

71. Department of Chemistry, Iowa State University and Ames Laboratory, Ames, Iowa 50011, USA

72. Qwil, San Francisco, California 94107, USA

73. AMD, Santa Clara, California 95054, USA

74. Department of Physics, Technical University of Munich, 85748 Garching, Germany

75. Stanford Research Computing Center, Stanford University, Stanford, California 94305, USA

76. State Key Laboratory of Silicate Materials for Architectures, International School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070, China

77. Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, USA

Funder

DOE BER

DOE BES

DoE ASCR

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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