Thermal Gaussian molecular dynamics for quantum dynamics simulations of many-body systems: application to liquid para-hydrogen.
Thermal Gaussian molecular dynamics for quantum dynamics simulations of many-body systems: application to liquid para-hydrogen.
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用于多体系统量子动力学模拟的热高斯分子动力学：在液态仲氢中的应用。
DOI：
10.1063/1.3585648
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
V. Mandelshtam
中科院分区：
文献类型：
--
作者：
I. Georgescu;Jason T. Deckman;Laura Fredrickson;V. Mandelshtam
最近介绍了一种模拟量子多体系统动力学的新方法--热高斯分子动力学（TGMD）[I]。Georgescu和V.A. Mandelshtam，Phys. Rev. B 82，094305（2010）]。与质心分子动力学（CMD）一样，TGMD将N体量子系统映射到N体经典系统。在变分高斯波包近似下计算了相应的有效哈密顿量和有效力。TGMD对高温极限是精确的，对短时间是精确的，并且保持量子正则分布。对于调和势和任何形式的算符，它提供了精确的时间相关函数C（AB）（t），至少对于B的情况，位置x和动量p算符的线性组合。虽然概念上类似于CMD和其他量子分子动力学方法，但TGMD的最大优势是其计算效率。我们介绍了多体实现，并证明了它的基准问题计算的速度时间自相关函数的液体仲氢，使用系统的N = 2592个粒子。
A new method, here called thermal Gaussian molecular dynamics (TGMD), for simulating the dynamics of quantum many-body systems has recently been introduced [I. Georgescu and V. A. Mandelshtam, Phys. Rev. B 82, 094305 (2010)]. As in the centroid molecular dynamics (CMD), in TGMD the N-body quantum system is mapped to an N-body classical system. The associated both effective Hamiltonian and effective force are computed within the variational Gaussian wave-packet approximation. The TGMD is exact for the high-temperature limit, accurate for short times, and preserves the quantum canonical distribution. For a harmonic potential and any form of operator Â, it provides exact time correlation functions C(AB)(t) at least for the case of B, a linear combination of the position, x, and momentum, p, operators. While conceptually similar to CMD and other quantum molecular dynamics approaches, the great advantage of TGMD is its computational efficiency. We introduce the many-body implementation and demonstrate it on the benchmark problem of calculating the velocity time auto-correlation function for liquid para-hydrogen, using a system of up to N = 2592 particles.
使用复杂时间对积传播器的液态仲氢的对称相关函数
DOI：
--
发表时间：
2006
期刊：
Journal of Chemical Physics 125
影响因子：
--
作者：
鈴木隼人;西山洋;斉藤信雄;井上泰宣;M. Shiga;J.Liu;A.Nakayama
通讯作者：
A.Nakayama