Combining the Transcorrelated Method with Full Configuration Interaction Quantum Monte Carlo: Application to the Homogeneous Electron Gas,Journal of Chemical Theory and Computation

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Combining the Transcorrelated Method with Full Configuration Interaction Quantum Monte Carlo: Application to the Homogeneous Electron Gas
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2018-02-12 00:00:00 , DOI: 10.1021/acs.jctc.7b01257
Hongjun Luo ₁ , Ali Alavi _{1,

2}

Affiliation

We suggest an efficient method to resolve electronic cusps in electronic structure calculations through the use of an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to two-body operators only, and its use incurs almost no additional computational overhead compared to that of the original Hamiltonian. We apply this method in combination with the full configuration interaction quantum Monte Carlo (FCIQMC) method to the homogeneous electron gas. As a projection technique, the non-Hermitian nature of the transcorrelated Hamiltonian does not cause complications or numerical difficulties for FCIQMC. The rate of convergence of the total energy to the complete basis set limit is improved from

, where M is the total number of orbital basis functions.

中文翻译：

将超相关方法与全构型相互作用量子蒙特卡罗方法相结合：在均相电子气中的应用

我们建议一种有效的方法，通过使用有效的互相关哈密顿量来解决电子结构计算中的电子尖峰。对于平面波基，这种有效的哈密顿量采用简单的形式，最多只能包含两体算子，与原始哈密顿量相比，其使用几乎不会产生额外的计算开销。我们将这种方法与全构型相互作用量子蒙特卡罗（FCIQMC）方法结合应用到均质电子气中。作为一种投影技术，互相关的哈密顿量的非赫米特性质不会对FCIQMC造成复杂性或数值上的困难。总能量到完全基准集极限的收敛速度从改善

到

，其中M 是轨道基函数的总数。

更新日期：2018-02-12

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