CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

Abstract
The density matrix renormalization group (DMRG) has become an indispensable numerical tool to find exact eigenstates of finite-size quantum systems with strong correlation. In the fields of condensed matter, nuclear structure and molecular electronic structure, it has significantly extended the system sizes that can be handled compared to full configuration interaction, without losing numerical accuracy. For quantum chemistry (QC), the most efficient implementations of DMRG require the incorp...

Title of program: CheMPS2
Catalogue Id: AESE_v1_0

Nature of problem
The many-body Hilbert space grows exponentially with the number of single-particle states. Exact diagonalization solvers can therefore only handle small systems, of up to 18 electrons in 18 orbitals. Interesting active spaces are often significantly larger.

Versions of this program held in the CPC repository in Mendeley Data
AESE_v1_0; CheMPS2; 10.1016/j.cpc.2014.01.019
AESE_v2_0; CheMPS2; 10.1016/j.cpc.2015.01.007

此程序源自贝尔法斯特女王大学（1969-2018年）所持有的CPC程序库。摘要部分阐述了密度矩阵重整化群（Density Matrix Renormalization Group，简称DMRG）作为求解有限尺寸强关联量子系统精确本征态的不可或缺的数值工具。在凝聚态物理、核结构和分子电子结构等领域，DMRG相较于全配置相互作用（Full Configuration Interaction），显著扩展了可处理系统的尺寸，同时保持了数值精度。在量子化学（Quantum Chemistry，简称QC）领域，DMRG的最有效实现需要结合多种因素，包括（此处省略部分内容）。程序名称：CheMPS2；目录编号：AESE_v1_0。问题性质描述了随着单粒子态数量的增加，多体希尔伯特空间呈指数级增长，因此精确对角化求解器只能处理小系统，最多18个电子在18个轨道中。有趣的活动空间通常远大于此。CPC存储库中Mendeley数据所持有的此程序版本包括：AESE_v1_0；CheMPS2；10.1016/j.cpc.2014.01.019；AESE_v2_0；CheMPS2；10.1016/j.cpc.2015.01.007。