Framework for constructing generic Jastrow correlation factors

Abstract

We have developed a flexible framework for constructing Jastrow factors which allows for the introduction of terms involving arbitrary numbers of particles. The use of various three- and four-body Jastrow terms in quantum Monte Carlo calculations is investigated, including a four-body van der Waals-like term, and anisotropic terms. We have tested these Jastrow factors on one- and two-dimensional homogeneous electron gases, the Be, B, and O atoms, and the BeH, H${}_2$O, N${}_2$, and H${}_2$ molecules. Our optimized Jastrow factors retrieve more than 90% of the fixed-node diffusion Monte Carlo correlation energy in variational Monte Carlo for each system studied.

17 pages, 4 figures

References in corpus (14)

• Continuum variational and diffusion quantum Monte Carlo calculations
• Jastrow correlation factor for atoms, molecules, and solids
• Inhomogeneous backflow transformations in quantum Monte Carlo calculations
• Applications of quantum Monte Carlo methods in condensed systems
• Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules
• Phase Diagram of the Low-Density Two-Dimensional Homogeneous Electron Gas
• Size-consistent variational approaches to non-local pseudopotentials: standard and lattice regularized diffusion Monte Carlo methods revisited
• Scheme for adding electron-nucleus cusps to Gaussian orbitals
• Energies of the first row atoms from quantum Monte Carlo
• Computing the energy of a water molecule using MultiDeterminants: A simple, efficient algorithm
• Dissociation energy of the water dimer from Quantum Monte Carlo calculations
• Quantum Monte Carlo study of the first-row atoms and ions
• Ground state properties of the one-dimensional electron liquid
• van der Waals Interactions Between Thin Metallic Wires and Layers

Cited by in corpus (33)

• Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code
• Diffusion quantum Monte Carlo study of excitonic complexes in two-dimensional transition-metal dichalcogenides
• Binding energies of trions and biexcitons in two-dimensional semiconductors from diffusion quantum Monte Carlo calculations
• Three-particle Complexes in Two-Dimensional Semiconductors
• Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas
• Similarity transformation of the electronic Schrödinger equation via Jastrow factorisation
• Evidence from quantum Monte Carlo of large gap superfluidity and BCS-BEC crossover in double electron-hole layers
• Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO${}_2$ polymorphs
• Localized interlayer complexes in heterobilayer transition metal dichalcogenides
• A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: improving reproducibility and reducing the trial-wave-function bias
• Accurate nonrelativistic ground-state energies of 3d transition metal atoms
• Molecular properties by Quantum Monte Carlo: an investigation on the role of the wave function ansatz and the basis set in the water molecule
• A hybrid approach to excited-state-specific variational Monte Carlo and doubly excited states
• Optimizing Jastrow factors for the transcorrelated method
• Complementary First and Second Derivative Methods for Ansatz Optimization in Variational Monte Carlo
• Correlation energies of the high-density spin-polarized electron gas to meV accuracy
• xTC: An efficient treatment of three-body interactions in transcorrelated methods
• Stability of trions in coupled quantum wells modelled by two-dimensional bilayers
• Geminal embedding scheme for optimal atomic basis set construction in correlated calculations
• Trion formation in a two-dimensional hole-doped electron gas
• A tail-regression estimator for heavy-tailed distributions of known tail indices and its application to continuum quantum Monte Carlo data
• Jastrow correlation factor for periodic systems
• Compression algorithm for multi-determinant wave functions
• Correlation energy of the paramagnetic electron gas at the thermodynamic limit
• Three-electron coalescence points in two and three dimensions
• Self-Consistent Electron-Nucleus Cusp Correction for Molecular Orbitals
• Pseudopotentials for an ultracold dipolar gas
• Binding energies of excitonic complexes in type-II quantum rings from diffusion quantum Monte Carlo calculations
• Quantum Monte Carlo study of the quasiparticle effective mass of the two-dimensional uniform electron liquid
• Energetics of H${}_2$ clusters from density functional and coupled cluster theories
• Acceleration of the CASINO quantum Monte Carlo software using graphics processing units and OpenACC
• Assessing Orbital Optimization in Variational and Diffusion Monte Carlo
• Low-dimensional quantum systems