Jastrow correlation factor for atoms, molecules, and solids

Abstract

A form of Jastrow factor is introduced for use in quantum Monte Carlo simulations of finite and periodic systems. Test data are presented for atoms, molecules, and solids, including both all-electron and pseudopotential atoms. We demonstrate that our Jastrow factor is able to retrieve a large fraction of the correlation energy.

References in corpus (2)

• Accuracy of Electronic Wave Functions in Quantum Monte Carlo: the Effect of High-Order Correlations
• Optimization of inhomogeneous electron correlation factors in periodic solids

Cited by in corpus (150)

• Continuum variational and diffusion quantum Monte Carlo calculations
• QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
• Inhomogeneous backflow transformations in quantum Monte Carlo calculations
• Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene
• The Finite Size Error in Many-body Simulations with long-Ranged Interactions
• Finite-size errors in continuum quantum Monte Carlo calculations
• Applications of quantum Monte Carlo methods in condensed systems
• Inhomogeneous phase formation on the border of itinerant ferromagnetism
• Phase Diagram of the Low-Density Two-Dimensional Homogeneous Electron Gas
• A variance-minimization scheme for optimizing Jastrow factors
• 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
• Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures
• Three-particle Complexes in Two-Dimensional Semiconductors
• Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas
• Strong electronic correlation in the Hydrogen chain: a variational Monte Carlo study
• Scheme for adding electron-nucleus cusps to Gaussian orbitals
• Quantum Monte Carlo Study of a Positron in an Electron Gas
• Energies of the first row atoms from quantum Monte Carlo
• Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules
• Excitons and biexcitons in symmetric electron-hole bilayers
• Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo
• Dissociation energy of the water dimer from Quantum Monte Carlo calculations
• Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters
• Similarity transformation of the electronic Schrödinger equation via Jastrow factorisation
• All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe
• Quantum Monte Carlo study of the first-row atoms and ions
• Static and dynamical correlation in diradical molecules by Quantum Monte Carlo using the Jastrow Antisymmetrized Geminal Power ansatz
• Framework for constructing generic Jastrow correlation factors
• Evidence from quantum Monte Carlo of large gap superfluidity and BCS-BEC crossover in double electron-hole layers
• Nature of the Metallization Transition in Solid Hydrogen
• Exciton-exciton interaction and biexciton formation in bilayer systems
• Ferromagnetic spin correlations in a few-fermion system
• Strategies for improving the efficiency of quantum Monte Carlo calculations
• Out-of-plane dielectric susceptibility of graphene in twistronic and Bernal bilayers
• Benchmarking the performance of Density Functional Theory and Point Charge Force Fields in their Description of sI Methane Hydrate against Diffusion Monte Carlo
• Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO${}_2$ polymorphs
• Quantum Monte Carlo calculations of energy gaps from first principles
• Localized interlayer complexes in heterobilayer transition metal dichalcogenides
• Heavy-tailed random error in quantum Monte Carlo
• Ground state properties of the one-dimensional electron liquid
• van der Waals Interactions Between Thin Metallic Wires and Layers
• Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange
• Diffusion quantum Monte Carlo and GW study of the electronic properties of monolayer and bulk hexagonal boron nitride
• A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe
• Quantum Monte Carlo study of the Ne atom and the Ne+ ion
• Quantum Monte Carlo study of the ground state of the two-dimensional Fermi fluid
• Quantum Monte Carlo, Density Functional Theory, and Pair Potential Studies of Solid Neon
• Methods for calculating forces within quantum Monte Carlo simulations
• Anomalous non-additive dispersion interactions in systems of three one-dimensional wires
• Diamond -> beta-tin phase transition in Si within diffusion quantum Monte Carlo
• Uniform electron gases
• Systematic DFT+U and Quantum Monte Carlo benchmark of magnetic two-dimensional (2D) CrX${}_3$ (X = I, Br, Cl, F)
• Ultracold atoms at unitarity within quantum Monte Carlo
• Quantum Monte Carlo, time-dependent density functional theory, and density functional theory calculations of diamondoid excitation energies and Stokes shifts
• Low-density Phase Diagram of the Three-Dimensional Electron Gas
• Trail-Needs pseudopotentials in quantum Monte Carlo calculations with plane-wave/blip basis sets
• A hybrid approach to excited-state-specific variational Monte Carlo and doubly excited states
• Optimizing Jastrow factors for the transcorrelated method
• Quantum Monte Carlo calculation of the energy band and quasiparticle effective mass of the two-dimensional Fermi fluid
• Correlation energies of the high-density spin-polarized electron gas to meV accuracy
• On the accuracy of the HSE hybrid functional to describe many-electron interactions and charge localization in semiconductors
• DeepQMC: an open-source software suite for variational optimization of deep-learning molecular wave functions
• A quantum Monte Carlo study of the ground state chromium dimer
• Atomic forces by quantum Monte Carlo: application to phonon dispersion calculation
• Total forces in the diffusion Monte Carlo method with nonlocal pseudopotentials
• Polaron spectroscopy of a bilayer excitonic insulator
• Chemical accuracy from quantum Monte Carlo for the Benzene Dimer
• A computational scheme to evaluate Hamaker constants of molecules with practical size and anisotropy
• New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study
• xTC: An efficient treatment of three-body interactions in transcorrelated methods
• Stability of trions in coupled quantum wells modelled by two-dimensional bilayers
• Effective-range dependence of resonant Fermi gases
• Convergence to the fixed-node limit in deep variational Monte Carlo
• Comparing many-body approaches against the helium atom exact solution
• Geminal embedding scheme for optimal atomic basis set construction in correlated calculations
• Diffusion quantum Monte Carlo calculation of the quasiparticle effective mass of the two-dimensional homogeneous electron gas
• Trion formation in a two-dimensional hole-doped electron gas
• Quasiparticle Effective Mass of the Three-Dimensional Fermi Liquid by Quantum Monte Carlo
• An accelerated linear method for optimizing non-linear wavefunctions in variational Monte Carlo
• The intrinsic ferromagnetism of two-dimensional (2D) MnO${}_2$ revisited: A many-body Quantum Monte Carlo and DFT+U study
• A tail-regression estimator for heavy-tailed distributions of known tail indices and its application to continuum quantum Monte Carlo data
• Quantum Monte Carlo calculation of the zero-temperature phase diagram of the two-component fermionic hard-core gas in two dimensions
• Alternative sampling for variational quantum Monte Carlo
• Structural, Electronic and Magnetic Properties of Bulk and Epitaxial LaCoO${}_3$ through Diffusion Monte Carlo
• Transcorrelated coupled cluster methods. II. Molecular systems
• Spin-orbit-coupled quantum memory of a double quantum dot
• Framework for solvation in quantum Monte Carlo
• Itinerant ferromagnetism with finite ranged interactions
• Properties of Reactive Oxygen Species by Quantum Monte Carlo
• Spectroscopic data for the LiH molecule from pseudopotential quantum Monte Carlo calculations
• Quantum Monte Carlo Compton profiles of solid and liquid lithium
• Jastrow correlation factor for periodic systems
• High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo
• Quantum Monte Carlo study of positron lifetimes in solids
• One-dimensional electron fluid at high density
• Point defect formation energies in graphene from diffusion quantum Monte Carlo and density functional theory
• Calculation of the energies of the multideterminant states of the nitrogen vacancy center in diamond with quantum Monte Carlo
• Benchmark Quantum Monte Carlo calculations of the ground-state kinetic, interaction, and total energy of the three-dimensional electron gas
• Quantum Monte Carlo calculation of the Fermi liquid parameters of the two-dimensional homogeneous electron gas
• Pseudopotential for the electron-electron interaction
• Theoretical S1 <- S0 absorption energies of the anionic forms of oxyluciferin by Variational Monte Carlo and Many Body Green's Function Theory
• A pathway towards high throughput Quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) $Ga{S}_{x}S{e}_{1-x}$
• Quantum Monte Carlo study of the phase diagram of the two-dimensional uniform electron liquid
• Nematic metal in a multi-valley electron gas: Variational Monte Carlo analysis and application to AlAs
• High-fidelity pseudopotentials for the contact interaction
• Quantum Monte Carlo study of the two-dimensional ferromagnet
• Orbital optimisation in xTC transcorrelated methods
• Optical recombination of biexcitons in semiconductors
• Electron correlation and confinement effects in quasi-one-dimensional quantum wires at high density
• The Role of High-Order Electron Correlation Effects in a Model System for Non-valence Correlation-bound Anions
• Compression algorithm for multi-determinant wave functions
• Optimum and efficient sampling for variational quantum Monte Carlo
• Ground-state properties of electron-electron biwire systems
• Efficient Solutions of Fermionic Systems using Artificial Neural Networks
• Three-electron coalescence points in two and three dimensions
• Adhesion and Reconstruction of Graphene/Hexagonal Boron Nitride Heterostructures: A Quantum Monte Carlo Study
• Symmetry-broken local-density approximation for one-dimensional systems
• Quantum Monte Carlo and density functional theory study of strain and magnetism in 2D 1T-VSe${}_2$ with charge density wave states
• Transcorrelated Theory with Pseudopotentials
• Defect energetics of cubic hafnia from quantum Monte Carlo simulations
• Excited-State Wigner Crystals in One Dimension
• Time-dependent linear-response variational Monte Carlo
• Self-Consistent Electron-Nucleus Cusp Correction for Molecular Orbitals
• Quantum Monte Carlo study of Doppler broadening of positron annihilation radiation in semiconductors and insulators
• Quantum Monte Carlo study of three-dimensional Coulomb complexes: trions and biexcitons; hydrogen molecules and ions; helium hydride cations; and positronic and muonic complexes
• Binding energies of excitonic complexes in type-II quantum rings from diffusion quantum Monte Carlo calculations
• Quantum Monte Carlo activation barrier for hydrogen dissociation on copper to unprecedented accuracy
• Construction of energy density functional for arbitrary spin polarization using functional renormalization group
• Diffusion Monte Carlo study of a spin-imbalanced two-dimensional Fermi gas with attractive interactions
• Charge Density Waves in a Quantum Plasma
• Wire width and density dependence of the crossover in the peak of the static structure factor from $2k_{\text{F}}$ $\to$ $4k_{\text{F}}$ in one-dimensional paramagnetic electron gases
• Quantum Monte Carlo study of the quasiparticle effective mass of the two-dimensional uniform electron liquid
• Fully self-consistent optimization of the Jastrow-Slater-type wave function using a similarity-transformed Hamiltonian
• Energetics of H${}_2$ clusters from density functional and coupled cluster theories
• Fermions with long and finite range interactions on a quantum ring
• Propagation of light in cold emitter ensembles with quantum position correlations due to static long-range dipolar interactions
• Diffusion Monte Carlo evaluation of disiloxane linearization barrier
• Correlation energy of the spin-polarized electron liquid by quantum Monte Carlo
• Partial separability of the Schroedinger equation combined with a Jastrow factor
• Quantum Monte Carlo study of low-dimensional Fermi fluids of dipolar atoms
• Diffusion Monte Carlo study of a valley degenerate electron gas and application to quantum dots
• Electronic quantum wires in extended quasiparticle picture
• Assessing Orbital Optimization in Variational and Diffusion Monte Carlo
• Low-dimensional quantum systems
• Quantum Monte Carlo method for metal catalysis: case study of hydrogen production on Pt(111)
• Acceleration of the CASINO quantum Monte Carlo software using graphics processing units and OpenACC
• Assessing the accuracy of compound formation energies with quantum Monte Carlo
• The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations