first principles ("first principle" is a common error)...
Besides the quantum mechanical ab initio and atomistic force field simulations,
the coarse-grained and continuum-like descriptions are important simulation
methods. The simulations at different levels can be performed to study the
chemical events occurring on different scales, spanning ~10 orders of
magnitude in the space and time domains, i.e., from nanoscale to macroscale,
and from femto- or picosecond to second, respectively.
【 在 liuchao (望舒) 的大作中提到: 】
: jmchen 发送至 我
: 显示详细信息 14:43 (11 分钟前)
: Ab initio计算主要是相对于经验力场的一种方法。
: ...................
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FROM 76.114.110.*