An exactly size consistent geminal power via Jastrow factor networks in a local one particle basis

Abstract

The accurate but expensive product of geminals ansatz may be approximated by a geminal power, but this approach sacrifices size consistency. Here we show both analytically and numerically that a size consistent form very similar to the product of geminals can be recovered using a network of location specific Jastrow factors. Upon variational energy minimization, the network creates particle number projections that remove the charge fluctuations responsible for size inconsistency. This polynomial cost approach captures strong many-electron correlations, giving a maximum error of just 1.8 kcal/mol during the double-bond dissociation of H2O in an STO-3G atomic orbital basis.

Updated the original arXiv submission to include improvements resulting from journal peer review. 5 pages, 4 figures, 1 table

References in corpus (10)

• Weak binding between two aromatic rings: feeling the van der Waals attraction by quantum Monte Carlo methods
• Correlated geminal wave function for molecules: an efficient resonating valence bond approach
• Geminal wavefunctions with Jastrow correlation: a first application to atoms
• Projected Quasiparticle Theory for Molecular Electronic Structure
• Pfaffian pairing wave functions in electronic structure quantum Monte Carlo
• Optimizing large parameter sets in variational quantum Monte Carlo
• Approximating strongly correlated spin and fermion wavefunctions with correlator product states
• Pfaffian pairing and backflow wave functions for electronic structure quantum Monte Carlo methods
• Ground-State Properties of Quantum Many-Body Systems: Entangled-Plaquette States and Variational Monte Carlo
• Resonating valence bond wave function with molecular orbitals: Application to first-row molecules

Cited by in corpus (41)

• Efficient description of strongly correlated electrons with mean-field cost
• Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory
• A Jastrow-type decomposition in quantum chemistry for low-depth quantum circuits
• Linearized Coupled Cluster Correction on the Antisymmetric Product of 1 reference orbital Geminals
• The Jastrow antisymmetric geminal power in Hilbert space: theory, benchmarking, and application to a novel transition state
• Discovering correlated fermions using quantum Monte Carlo
• Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo
• Static and dynamical correlation in diradical molecules by Quantum Monte Carlo using the Jastrow Antisymmetrized Geminal Power ansatz
• Analysis of two-orbital correlations in wavefunctions restricted to electron-pair states
• A Jastrow factor coupled cluster theory for weak and strong electron correlation
• Molecular properties by Quantum Monte Carlo: an investigation on the role of the wave function ansatz and the basis set in the water molecule
• Correlating the Antisymmetrized Geminal Power Wave Function
• Geminal replacement models based on AGP
• Exploring non-linear correlators on AGP
• Efficient multireference perturbation theory without high-order reduced density matrices
• Fate of the open-shell singlet ground state in the experimentally accessible acenes: a quantum Monte Carlo study
• Multireference configuration interaction and perturbation theory without reduced density matrices
• Assessing the Accuracy of the Jastrow Antisymmetrized Geminal Power in the H4 Model System
• Density Matrices of Seniority-Zero Geminal Wavefunctions
• Symmetry projected Jastrow mean field wavefunction in variational Monte Carlo
• Auxiliary-field based trial wave functions in quantum Monte Carlo calculations
• Reduced Density Matrices / Static Correlation Functions of Richardson-Gaudin States Without Rapidities
• Variation After Response in Quantum Monte Carlo
• Robust formulation of Wick's theorem for computing matrix elements between Hartree-Fock-Bogoliubov wavefunctions
• An accelerated linear method for optimizing non-linear wavefunctions in variational Monte Carlo
• Efficient Two-Electron Ansatz for Benchmarking Quantum Chemistry on a Quantum Computer
• Properties of Reactive Oxygen Species by Quantum Monte Carlo
• Minimal matrix product states and generalizations of mean-field and geminal wavefunctions
• Configuration Interaction with Antisymmetrized Geminal Powers
• Reduced Scaling Hilbert Space Variational Monte Carlo
• Quantum embedding for molecules using auxiliary particles -- The ghost Gutzwiller Ansatz
• A transformed framework for dynamic correlation in multireference problems
• Variational identification of a fractional Chern insulator in an extended Bose-Hubbard model
• Antisymmetrized Geminal Powers with Larger Chemical Basis Sets
• Correlated pair ansatz with a binary tree structure
• Beyond single-reference fixed-node approximation in ab initio Diffusion Monte Carlo using antisymmetrized geminal power applied to systems with hundreds of electrons
• The New Resonating Valence Bond Method for Ab-Initio Electronic Simulations
• Fixed and partial-node approximations in Slater determinant space for molecules
• General correlated geminal ansatz for electronic structure calculations: exploiting Pfaffians in place of determinants
• Near-exact treatment of seniority-zero ground and excited states with a Richardson-Gaudin mean-field
• Transition density matrices of Richardson-Gaudin states