H. J. C. Berndsen and W. F. van Gunsteren, Molecular Dynamics Simulation of Statistical Mechanical Systems, North-Holland, Amsterdam, 1986. Home/Search Document Not in Database Summary Related Articles |
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Computing Partial Eigenvalue Sum in Electronic.. - Bai, Fahey, Golub.. (1997) (1 citation) (Correct)
....Newton s second law, M d 2 x dt 2 = Gamma U x ; 8) where M is the mass of the atom. A small damping term needs to be added to the above equation to drive the system to equilibrium (minimum energy) configuration. The equation can be numerically integrated using predictor corrector methods [30, 14, 3, 4]. Thus, the molecular dynamics simulations consist of the following steps: 1. Initialize coordinates x; 2. Predictor step; 3. Compute total energy U = U el U rep ; 4. Compute the forces; 5. Corrector step. Steps 2 through 5 are repeated (usually several hundred times) until all the forces are ....
H. J. C. Berndsen and W. F. van Gunsteren, Molecular Dynamics Simulation of Statistical Mechanical Systems, North-Holland, Amsterdam, 1986.
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