The Newton–Raphson method for finding the stationary point(s) Rsp of a potential energy surface V is based on a Taylor-series expansion around a guess, R0. Similarly, the velocity Verlet algorithm for integrating molecular dynamics trajectories [xt, vt] is based on a Taylor-series expansion around the initial conditions, [x0, v0]. Both of these methods rely strictly on local information about the system. How many derivatives do we need to compute in order to apply them?
The Newton–Raphson method for finding the stationary point(s) Rsp of a potential energy surface V is based on a Taylor-series expansion around a guess, R0. Similarly, the velocity Verlet algorithm for integrating molecular dynamics trajectories [xt, vt] is based on a Taylor-series expansion around the initial conditions, [x0, v0]. Both of these methods rely strictly on local information about the system. How many derivatives do we need to compute in order to apply them?
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The Newton–Raphson method for finding the stationary point(s) Rsp of a potential energy surface V is based on a Taylor-series expansion around a guess, R0. Similarly, the velocity Verlet algorithm for integrating molecular dynamics trajectories [xt, vt] is based on a Taylor-series expansion around the initial conditions, [x0, v0]. Both of these methods rely strictly on local information about the system. How many derivatives do we need to compute in order to apply them?
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