Search

Your search keyword '"Weare, J. H."' showing total 12 results
Start Over Author "Weare, J. H." Publication Type Academic Journals
12 results on '"Weare, J. H."'

1. Instability of the B12 icosahedral cluster: Rearrangement to a lower energy structure.

Author

Kawai, R. and Weare, J. H.

Subjects
*MOLECULAR dynamics, *SIMULATION methods & models, *BORON
Abstract

Geometries and electronic structures of the B12 cluster have been investigated using a Car–Parrinello ab initio molecular dynamics simulation. The icosahedral structure, which is commonly found in bulk boron compounds, is locally stable, but has a few dangling bonds. On melting and annealing, this structure rearranges to a more open geometry. The new structure has a significantly lower energy despite a lower coordination. The bonds are stronger and there are no dangling bonds. [ABSTRACT FROM AUTHOR]

Published
1991
Full Text
View/download PDF

3. General discussion.

Author

Frankl, D. R., Comsa, G., Sibener, S. J., Barker, J. A., Elliott, G., Jónsson, H., Miller, D., Weare, J. H., Liu, W-K., Auerbach, D., Vidali, G., Kreuzer, H. J., Rettner, C. T., Pfnür, H. E., Auerbach, D. J., Sheppard, N., and Tully, J. C.

Published
1985
Full Text
View/download PDF

4. General discussion.

Author

Zaremba, E., Black, J. E., Cole, M. W., Jónsson, H., Weare, J. H., Barker, J. A., Meath, W. J., Sibener, S. J., Frankl, D. R., Scoles, G., Hutson, J. M., and Fowler, P. W.

Published
1985
Full Text
View/download PDF

5. General discussion.

Author

Kreuzer, H. J., Comsa, G., Harten, U., Black, J. E., Sheppard, N., Leadbetter, A. J., Sibener, S. J., Nichols, W. L., and Weare, J. H.

Published
1985
Full Text
View/download PDF

11. NWChem: Past, present, and future.

Author

Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, Becca JC, Bernholdt DE, Bhaskaran-Nair K, Bogatko S, Borowski P, Boschen J, Brabec J, Bruner A, Cauët E, Chen Y, Chuev GN, Cramer CJ, Daily J, Deegan MJO, Dunning TH Jr, Dupuis M, Dyall KG, Fann GI, Fischer SA, Fonari A, Früchtl H, Gagliardi L, Garza J, Gawande N, Ghosh S, Glaesemann K, Götz AW, Hammond J, Helms V, Hermes ED, Hirao K, Hirata S, Jacquelin M, Jensen L, Johnson BG, Jónsson H, Kendall RA, Klemm M, Kobayashi R, Konkov V, Krishnamoorthy S, Krishnan M, Lin Z, Lins RD, Littlefield RJ, Logsdail AJ, Lopata K, Ma W, Marenich AV, Martin Del Campo J, Mejia-Rodriguez D, Moore JE, Mullin JM, Nakajima T, Nascimento DR, Nichols JA, Nichols PJ, Nieplocha J, Otero-de-la-Roza A, Palmer B, Panyala A, Pirojsirikul T, Peng B, Peverati R, Pittner J, Pollack L, Richard RM, Sadayappan P, Schatz GC, Shelton WA, Silverstein DW, Smith DMA, Soares TA, Song D, Swart M, Taylor HL, Thomas GS, Tipparaju V, Truhlar DG, Tsemekhman K, Van Voorhis T, Vázquez-Mayagoitia Á, Verma P, Villa O, Vishnu A, Vogiatzis KD, Wang D, Weare JH, Williamson MJ, Windus TL, Woliński K, Wong AT, Wu Q, Yang C, Yu Q, Zacharias M, Zhang Z, Zhao Y, and Harrison RJ

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.

Published
2020
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results