NWChem: Past, present, and future
Abstract
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this regard, electronic structure packages have played a special role by using first-principle-driven methodologies to model complex chemical and materials processes. Over the past few decades, the rapid development of computing technologies and the tremendous increase in computational power have offered a unique chance to study complex transformations using sophisticated and predictive many-body techniques that describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, novel parallel algorithms have been able to take advantage of computational resources to address the polynomial scaling of electronic structure methods. In this paper, we briefly review the NWChem computational chemistry suite, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- May 11, 2020
- Source ID
- 10.1063/5.0004997
Entities
People
- A. Bruner
- A. Fonari
- A. Otero-de-la-roza
- A. T. Wong
- A. V. Marenich
- A. Vishnu
- Ajay Panyala
- Andreas W Götz
- Andrew J Logsdail
- B. S. Palmer
- Benny G. Johnson
- Bo Peng
- Changyi Yang
- Christopher Cramer
- D. M. A. Smith
- D. R. Nascimento
- D. W. Silverstein
- Daniel Mejía-Rodríguez
- David Bernholdt
- Donald Truhlar
- Dunyou Wang
- Duo Song
- E. Cauët
- E. D. Hermes
- Edoardo Aprà
- Eric J Bylaska
- F. W. Aquino
- G. I. Fann
- G. S. Thomas
- Gennady Chuev
- George C. Schatz
- H. Früchtl
- H. J. J. Van Dam
- H. L. Taylor
- Hannes Jónsson
- J. A. Nichols
- J. Anchell
- J. Boschen
- J. Brabec
- J. C. Becca
- J. Daily
- J. H. Weare
- J. Nieplocha
- J. Pittner
- James E. Moore
- Jeff R. Hammond
- Jochen Autschbach
- Jonathan M. Mullin
- Jorge M Del Campo
- Jose M. Garza
- K. Bhaskaran-nair
- K. D. Vogiatzis
- K. G. Dyall
- K. Glaesemann
- K. Hirao
- K. Tsemekhman
- K. Woliński
- Karol Kowalski
- Kenneth Lopata
- L. Pollack
- Lasse Jensen
- Laura Gagliardi
- M. J. O. Deegan
- M. Jacquelin
- M. Krishnan
- M. Zacharias
- Marat Valiev
- Marcel Swart
- Mark J Williamson
- Michael Klemm
- Michel Dupuis
- N. Gawande
- Nicholas P Bauman
- Niranjan Govind
- O. Villa
- P. Borowski
- P. J. Nichols
- P. Sadayappan
- Prakash Verma
- Qian Yu
- Qin Wu
- R. A. Kendall
- R. Atta-fynn
- R. D. Lins
- R. J. Harrison
- R. J. Littlefield
- Rika Kobayashi
- Roberto Peverati
- Ryan M. Richard
- S. A. Fischer
- S. Bogatko
- S. Krishnamoorthy
- So Hirata
- Soumen Ghosh
- Str Ornl
- T. Van Voorhis
- Takahito Nakajima
- Teerapong Pirojsirikul
- Theresa L. Windus
- Thereza A Soares
- Thom Dunning, Jr.
- V. Anisimov
- V. Konkov
- V. Tipparaju
- Volkhard Helms
- W. A. Shelton
- Wibe A de Jong
- Wing‐Kin Ma
- Yan Zhao
- Yunhui Chen
- Yuri Alexeev
- Z. Lin
- Zhiyong Zhang
- Á. Vázquez-mayagoitia
Organizations
- AMD
- Aalto University
- Ames National Laboratory
- Argonne National Laboratory
- Australian National University
- Brookhaven National Laboratory
- Campus Montilivi
- Cardiff University
- Cray
- Federal University of Pernambuco
- Florida Institute of Technology
- Georgia Tech
- Institute of Software, Chinese Academy of Sciences
- Intel Corporation
- Iowa State University
- Lawrence Berkeley National Laboratory
- Los Alamos National Laboratory
- Louisiana State University
- Maria Curie-Skłodowska University
- Massachusetts Institute of Technology
- National Autonomous University of Mexico
- Northwestern University
- Nvidia
- Oak Ridge National Laboratory
- Pacific Northwest National Laboratory
- Pennsylvania State University
- Prince of Songkla University
- RIKEN Center for Computational Science
- Russian Academy of Sciences
- Saarland University
- Sandia National Laboratories
- Shandong Normal University
- Siemens
- Square Kilometre Array
- Stanford University
- Stony Brook University
- Technical University of Munich
- United States Naval Research Laboratory
- Universal Display Corporation
- University at Buffalo
- University of California
- University of California, San Diego
- University of Cambridge
- University of Florida
- University of Illinois Urbana–Champaign
- University of Minnesota
- University of Oviedo
- University of Science and Technology of China
- University of St Andrews
- University of Tennessee
- University of Tennessee at Martin
- University of Texas at Arlington
- University of Utah
- University of Washington
- Université Libre de Bruxelles
- Washington University in St. Louis
- Wuhan University of Technology