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A method, apparatus and computer program for multiple time stepping simulation of a thermodynamic system using shadow hamiltonians
A method, apparatus and computer program for multiple time stepping simulation of a thermodynamic system using shadow hamiltonians
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机译：用于利用阴影哈密顿函数对热力学系统进行多次时间步进仿真的方法，装置和计算机程序
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摘要
A computer-implemented method of simulating behaviour of a thermodynamic system over time, the thermodynamic system having potential energy that can be split into more quickly varying parts and more slowly varying parts and having a state described by collective vectors of position and momentum at any given time, the method comprising a momentum refreshment process and a conservative dynamics process, whereinthe momentum refreshment process comprises carrying out an operation of mixing the collective momentum vector with a noise vector and carrying out an acceptance/rejection operation;the conservative dynamics process comprises applying a multiple time stepping conservative dynamics operation to a current state, in which operation calculations for forces corresponding to more slowly varying energy parts in the thermodynamic system undergo an averaging procedure and are carried out at a larger time step than calculations for forces corresponding to more quickly varying energy parts; and carrying out an acceptance/rejection operation; whereinthe acceptance/rejection operations are based on an approximation of the system energy expressed using shadow Hamiltonians and comprise accepting a current state or returning a replacement state.
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