Accelerated ab initio molecular dynamics with response equation extrapolation

Steele R.P.; Tully J.C.

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Accelerated ab initio molecular dynamics with response equation extrapolation

机译：通过响应方程外推加速从头算分子动力学

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Polynomial extrapolation of response ('z-vector') elements is shown to reduce the cost of correlated-wavefunction, classical ab initio molecular dynamics. Demonstrations with resolution-of-the-identity M?ller-Plesset perturbation theory (RI-MP2) show that the number of response equation iterations is reduced by a factor of 2-3, thereby enabling accelerated MP2 dynamics. Coupled with previously demonstrated Fock matrix extrapolation, the combined iterative SCF and z-vector calculations are reduced to a minority share of the total calculation. Though demonstrated for MP2, these methods can also be generalized to higher levels of electron correlation or excited state methods.

机译：响应（'z-向量'）元素的多项式外推显示降低了相关波函数，经典的从头算分子动力学的成本。身份分辨Müller-Plesset微扰理论（RI-MP2）的演示表明，响应方程的迭代次数减少了2-3倍，从而加快了MP2动力学。结合先前演示的Fock矩阵外推法，将组合的迭代SCF和z矢量计算减少到总计算的少数份额。尽管已针对MP2进行了演示，但这些方法也可以推广到更高水平的电子相关或激发态方法。

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《Chemical Physics Letters》 |2010年第3期|共5页
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Steele R.P.; Tully J.C.;
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Accelerated ab initio molecular dynamics with response equation extrapolation

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