Journal
COMPUTING IN SCIENCE & ENGINEERING
Volume 5, Issue 4, Pages 36-44Publisher
IEEE COMPUTER SOC
DOI: 10.1109/MCISE.2003.1208640
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With today's improved computers, scientists can obtain the potential energy gradient for. a classical trajectory by solving the time-independent Schrodinger 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.
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