NWChem: Scalable parallel computational chemistry

Wiley Interdisciplinary Reviews: Computational Molecular Science

Volumn 1, Issue 6, 2011, Pages 888-894

  Van Dam, H J J ^a   De Jong, W A ^a   Bylaska, E ^a   Govind, N ^a   Kowalski, K ^a   Straatsma, T P ^a   Valiev, M ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY METHODS; DISTRIBUTED-MEMORY PARALLEL COMPUTERS; GLOBAL ADDRESS SPACES; ONE-SIDED COMMUNICATIONS; PLANE-WAVE BASIS SET; PROGRAMMING PARADIGMS; QUANTUM MECHANICS/MOLECULAR MECHANICS; SCALABLE IMPLEMENTATION;

DENSITY FUNCTIONAL THEORY; MESSAGE PASSING; MOLECULAR DYNAMICS; MOLECULAR MODELING;

COMPUTATIONAL CHEMISTRY;

EID: 84866160748     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.62     Document Type: Article

References (16)

1. Valiev M, Bylaska EJ, Govind N, Kowalski K, Straatsma TP, van Dam HJJ, Wang D, Nieplocha J, Apra E, Windus TL, et al. NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations. Comput Phys Commun 2010, 181:1477-1489.
2. de Jong WA, Bylaska EJ, Govind N, Janssen CL, Kowalski K, Müller T, Nielsen IMB, van Dam HJJ, Veryazov V, Lindh R. Utilizing high performance computing for chemistry: parallel computational chemistry. Phys Chem Chem Phys 2010, 12:6896-6920.
3. Nieplocha J, Harrison RJ, Littlefield RJ. Global arrays: a portable "shared-memory" programming model for distributed memory computers. In: Supercomputing '94; November 14-18, 1994; Washington, DC: IEEE Computer Society; 1994, 340-349.
4. Apra E, Rendell AP, Harrison RJ, Tipparaju V, de Jong WA, Xantheas SS. Liquid water: obtaining the right answer for the right reasons. In: SC '09: Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis. New York: ACM; 2009, 66:1-7.
5. Pople JA, Gill PMW, Johnson BG. Kohn-Sham density-functional theory within a finite basis set. Chem Phys Lett 1992, 199:557-560.
6. Bylaska EJ, Valiev M, Kawai R, Weare JH. Parallel implementation of the projector augmented plane wave method for charged systems. Comput Phys Commun 2002, 143:11-28.
7. Car R, Parrinello M. Unified approach for molecular dynamics and density-functional theory. Phys Rev Lett 1985, 55:2471-2474.
8. Bylaska EJ, Tsemekhman K, Baden SB, Weare JH, Jonsson H. Parallel implementation of γ-point pseudopotential plane-wave DFT with exact exchange. J Comput Chem 2011, 32:54-69.
9. Kudin KN, Scuseria GE. Converging self-consistent field equations in quantum chemistry-recent achievements and remaining challenges. Math Modell Numer Anal 2007, 41:281-296.
10. Hirata S. Tensor contraction engine: abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theories. J Phys Chem A 2003, 107:9887-9897.
11. Kowalski K, Krishnamoorthy S, Villa O, Hammond JR, Govind N. Active-space completely-renormalized equation-of-motion coupled-cluster formalism: excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer. J Chem Phy 2010, 132:154103.
12. Glaesemann KR, Govind N, Krishnamoorthy S, Kowalski K. EOMCC, MRPT, and TDDFT studies of charge transfer processes in mixed-valence compounds: application to the spiro molecule. J Phys Chem A 2010, 114:8764-8771.
13. Cornell WD, Cieplak P, Bayly CI, Gould IR, Merz KM, Ferguson DM, Spellmeyer DC, Fox T, Caldwell JW, Kollman PA. A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. J Am Chem Soc 1996, 118:2309.
14. Straatsma TP, Philippopoulos M, McGammon JA. NWChem: exploiting parallelism in molecular simulations. Comput Phys Commun 2000, 128:377-385.
15. Straatsma TP, McGammon JA. Load balancing of molecular dynamics simulation with NWChem. IBM Syst J 2001, 40:328-341.
16. Valiev M, Garrett BC, Tsai M-K, Kowalski K, Kathmann SM, Schenter GK, Dupuis M. Hybrid approach for free energy calculations with high-level methods: application to the S(N)2 reaction of CHCl3 and OH- in water. J Chem Phys 2007, 127:051102.