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Direct Dynamics Simulations
July/August 2003 (vol. 5 no. 4)
pp. 36-44
| ASCII Text | x | ||
| William L. Hase, Kihyung Song, Mark S. Gordon, "Direct Dynamics Simulations," Computing in Science and Engineering, vol. 5, no. 4, pp. 36-44, July/August, 2003. | |||
| BibTex | x | ||
| @article{ 10.1109/MCISE.2003.1208640, author = {William L. Hase and Kihyung Song and Mark S. Gordon}, title = {Direct Dynamics Simulations}, journal ={Computing in Science and Engineering}, volume = {5}, number = {4}, issn = {1521-9615}, year = {2003}, pages = {36-44}, doi = {http://doi.ieeecomputersociety.org/10.1109/MCISE.2003.1208640}, publisher = {IEEE Computer Society}, address = {Los Alamitos, CA, USA}, } | |||
| RefWorks Procite/RefMan/Endnote | x | ||
| TY - MGZN JO - Computing in Science and Engineering TI - Direct Dynamics Simulations IS - 4 SN - 1521-9615 SP36 EP44 EPD - 36-44 A1 - William L. Hase, A1 - Kihyung Song, A1 - Mark S. Gordon, PY - 2003 VL - 5 JA - Computing in Science and Engineering ER - | |||
With today's improved computers, scientists can obtain the potential energy gradient for a classical trajectory by solving the time-independent Schr?dinger equation at each numerical integration step. The practicality of this approach—called a direct dynamics simulation?is enhanced by its use of linear scaling and semiempirical electronic structure methods.
Citation:
William L. Hase, Kihyung Song, Mark S. Gordon, "Direct Dynamics Simulations," Computing in Science and Engineering, vol. 5, no. 4, pp. 36-44, July-Aug. 2003, doi:10.1109/MCISE.2003.1208640
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