Minimal matrix product states and generalizations of mean-field and geminal wavefunctions

Abstract

Simple wavefunctions of low computational cost but which can achieve qualitative accuracy across the whole potential energy surface (PES) are of relevance to many areas of electronic structure as well as to applications to dynamics. Here, we explore a class of simple wavefunctions, the minimal matrix product state (MMPS), that generalizes many simple wavefunctions in common use, such as projected mean-field wavefunctions, geminal wavefunctions, and generalized valence bond states. By examining the performance of MMPSs for PESs of some prototypical systems, we find that they yield good qualitative behavior across the whole PES, often significantly improving on the aforementioned ansätze.

References in corpus (11)

• The density-matrix renormalization group in the age of matrix product states
• The Density Matrix Renormalization Group in Chemistry and Molecular Physics: Recent Developments and New Challenges
• A spin-adapted Density Matrix Renormalization Group algorithm for quantum chemistry
• Variational quantum Monte Carlo simulations with tensor-network states
• Multi-reference perturbation theory with Cholesky decomposition for the density matrix renormalization group
• An exactly size consistent geminal power via Jastrow factor networks in a local one particle basis
• Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices
• Targeted Excited State Algorithms
• Projected Hartree Fock Theory as a Polynomial Similarity Transformation Theory of Single Excitations
• Symmetry projected Jastrow mean field wavefunction in variational Monte Carlo
• The multi-configurational time-dependent Hartree approach in optimized second quantization: imaginary time propagation and particle number conservation