引用本文:
黄宏新. 精确固定节面量子Monte Carlo差值法[J]. 物理化学学报,
2005, 21(06): 632-636.
doi:
10.3866/PKU.WHXB20050611
Citation: HUANG Hong-xin. Differential Accurate Fixed-node Quantum Monte Carlo Method[J]. Acta Physico-Chimica Sinica, 2005, 21(06): 632-636. doi: 10.3866/PKU.WHXB20050611
Citation: HUANG Hong-xin. Differential Accurate Fixed-node Quantum Monte Carlo Method[J]. Acta Physico-Chimica Sinica, 2005, 21(06): 632-636. doi: 10.3866/PKU.WHXB20050611
精确固定节面量子Monte Carlo差值法
摘要:
提出了精确固定节面量子Monte Carlo差值法, 这个新算法能够在精确固定节面量子Monte Carlo方法的基础上直接计算两个体系之间的能量差, 且使计算结果的统计误差达到10-5 hartree 数量级, 获得电子相关能90%以上. 我们把这个新算法应用于分子势能面的研究中, 使用一个“刚性移动”模型, 利用Jacobi变换使分子两个几何构型的能量计算具有很好的正相关性, 因而能得到准确的能量差值, 由此就可以得到精确的分子势能面.
English
Differential Accurate Fixed-node Quantum Monte Carlo Method
Abstract:
A novel quantum Monte Carlo(QMC) differential approach was proposed, which can be used to directly compute the energy difference between two systems on the basis of accurate fixednode QMC al rithm, allowing the statistical error in the order of 10-5 hartree and the electroncorrelation energy over 90% for the computation results. By using a “rigid move” model and Jacobi transformation, a od positive correlation between energies of two configurations for a molecule was obtained, and thus the acquisition of accurate energy differences and molecules’ potential energy surfaces for two investigated systems is feasible.
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