密度矩阵重整化群
特征向量
计算机科学
矩阵乘积状态
灵活性(工程)
从头算
矩阵乘法
基质(化学分析)
电子结构
算法
计算科学
理论计算机科学
统计物理学
量子
物理
数学
量子力学
材料科学
统计
复合材料
作者
Huanchen Zhai,Henrik R. Larsson,Seunghoon Lee,Zhi‐Hao Cui,Tianyu Zhu,Chong Sun,Linqing Peng,Ruojing Peng,Ke Liao,Johannes Tölle,Junjie Yang,Shuoxue Li,Garnet Kin‐Lic Chan
摘要
block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, time-dependent, response, and finite-temperature algorithms. In addition, it carries special optimizations for ab initio electronic structure Hamiltonians and implements many quantum chemistry extensions to the density matrix renormalization group, such as dynamical correlation theories. The code is designed with an emphasis on flexibility, extensibility, and efficiency and to support integration with external numerical packages. Here, we explain the design principles and currently supported features and present numerical examples in a range of applications.
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