Efficient Reconstruction of CAS-CI-Type Wave Functions for a DMRG State Using Quantum Information Theory and a Genetic Algorithm

• Published in: Journal of chemical theory and computation Vol. 13; no. 10; pp. 4699 - 4710
• Main Authors: Luo, Zhen, Ma, Yingjin, Liu, Chungen, Ma, Haibo
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 10.10.2017
• Subjects: Configuration interaction; Genetic algorithms; Hilbert space; Information theory; Metal compounds; Molecular chains; Quantum phenomena; Quantum theory; Transition metal compounds; Wave functions
• ISSN: 1549-9618; 1549-9626; 1549-9626
• DOI: 10.1021/acs.jctc.7b00439

We improve the methodology to construct a complete active space-configuration interaction (CAS-CI) expansion for density-matrix renormalization group (DMRG) wave functions using a matrix-product state representation, inspired by the sampling-reconstructed CAS [SR-CAS; Boguslawski, K. ; J. Chem. Phys. 2011, 134, 224101 ] algorithm. In our scheme, the genetic algorithm, in which the “crossover” and “mutation” processes can be optimized based on quantum information theory, is employed when reconstructing a CAS-CI-type wave function in the Hilbert space. Analysis of results for ground and excited state wave functions of conjugated molecules, transition metal compounds, and a lanthanide complex illustrate that our scheme is very efficient for searching the most important CI expansions in large active spaces.