Configuration Interaction Monte Carlo with Coupled Clusters Wave Functions

被引:1
|
作者
Roggero, Alessandro [1 ]
Mori, Paolo [2 ]
Mukherjee, Abhishek [3 ,4 ]
Pederiva, Francesco [2 ,5 ]
机构
[1] Univ Washington, Inst Nucl Theory, Seattle, WA 98195 USA
[2] Univ Trento, Dipartimento Fis, Trento, Italy
[3] ECT, Str Tabarelle 286, Trento, Italy
[4] ClusterVision BV, Nieuw Zeelandweg 15B, Amsterdam, Netherlands
[5] Ist Nazl Fis Nucl, TIFPA, Trento, Italy
来源
ELECTRON CORRELATION IN MOLECULES - AB INITIO BEYOND GAUSSIAN QUANTUM CHEMISTRY | 2016年 / 73卷
关键词
D O I
10.1016/bs.aiq.2015.09.003
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Quantum Monte Carlo algorithms in Fock space have gained popularity in the last few years. Here we review the Configuration Interaction Monte Carlo (CIMC) algorithm. CIMC provides a way to implement the imaginary time propagation projecting the ground state of a given Hamiltonian in a model Hilbert space that (1) makes use of an importance function, and in particular of the wave function computed in a Coupled Cluster calculation, and (2) exploits a continuous time algorithm to eliminate the approximations due to the use of a finite imaginary time step. Some results and discussions from the implementation in the three-dimensional electron gas and first row atoms are also presented.
引用
收藏
页码:315 / 332
页数:18
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