Szenes Kalman, Glaser Nina, Erakovic Mihael, Barandun Valentin, Mörchen Maximilian, Feldmann Robin, Battaglia Stefano, Baiardi Alberto, Reiher Markus
Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 Zurich, Switzerland.
J Phys Chem A. 2025 Aug 14;129(32):7549-7574. doi: 10.1021/acs.jpca.5c02970. Epub 2025 Aug 1.
QCMaquis is a quantum chemistry software package for general molecular structure calculations in a matrix product state/matrix product operator formalism of the density matrix renormalization group (DMRG). It supports a wide range of features for electronic structure, multicomponent (pre-Born-Oppenheimer), anharmonic vibrational structure, and vibronic calculations. In addition to the ground and excited state solvers, QCMaquis allows for time propagation of matrix product states based on the tangent-space formulation of time-dependent DMRG. The latest developments include transcorrelated electronic structure calculations, very recent vibrational and vibronic models, and a convenient Python wrapper, facilitating the interface with external libraries. This paper reviews all the new features of QCMaquis and demonstrates them with new results.
QCMaquis是一款量子化学软件包，用于在密度矩阵重整化群（DMRG）的矩阵乘积态/矩阵乘积算符形式体系中进行一般分子结构计算。它支持电子结构、多组分（前玻恩-奥本海默）、非谐振动结构和振转计算等广泛的功能。除了基态和激发态求解器外，QCMaquis还允许基于含时DMRG的切空间公式对矩阵乘积态进行时间演化。最新进展包括转相关电子结构计算、最新的振动和振转模型，以及一个方便的Python包装器，便于与外部库进行接口。本文回顾了QCMaquis的所有新功能并用新结果进行了展示。
