A variance-minimization scheme for optimizing Jastrow factors

Abstract

We describe a new scheme for optimizing many-electron trial wave functions by minimizing the unreweighted variance of the energy using stochastic integration and correlated-sampling techniques. The scheme is restricted to parameters that are linear in the exponent of a Jastrow correlation factor, which are the most important parameters in the wave functions we use. The scheme is highly efficient and allows us to investigate the parameter space more closely than has been possible before. We search for multiple minima of the variance in the parameter space and compare the wave functions obtained using reweighted and unreweighted variance minimization.

19 pages; 12 figures

References in corpus (1)

• Jastrow correlation factor for atoms, molecules, and solids

Cited by in corpus (75)

• Continuum variational and diffusion quantum Monte Carlo calculations
• Inhomogeneous backflow transformations in quantum Monte Carlo calculations
• Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene
• Finite-size errors in continuum quantum Monte Carlo calculations
• Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code
• Dissociation of high-pressure solid molecular hydrogen: Quantum Monte Carlo and anharmonic vibrational study
• 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
• Quantum Monte Carlo Study of a Positron in an Electron Gas
• Energies of the first row atoms from quantum Monte Carlo
• $\sigma$-SCF: A Direct Energy-targeting Method To Mean-field Excited States
• Dissociation energy of the water dimer from Quantum Monte Carlo calculations
• Quantum Monte Carlo study of the first-row atoms and ions
• Quantum Monte Carlo for Noncovalent Interactions: An Efficient Protocol Attaining Benchmark Accuracy
• Nature of the Metallization Transition in Solid Hydrogen
• Exciton-exciton interaction and biexciton formation in bilayer systems
• Quantum Monte Carlo Study of High Pressure Solid Molecular Hydrogen
• 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
• Ground state properties of the one-dimensional electron liquid
• van der Waals Interactions Between Thin Metallic Wires and Layers
• Diffusion quantum Monte Carlo and GW study of the electronic properties of monolayer and bulk hexagonal boron nitride
• 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
• Quasiparticle and excitonic gaps of one-dimensional carbon chains
• Diamond -> beta-tin phase transition in Si within diffusion quantum Monte Carlo
• Methods for calculating forces within quantum Monte Carlo simulations
• Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems
• Ultracold atoms at unitarity within quantum Monte Carlo
• Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods
• 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
• Quantum Monte Carlo calculation of the energy band and quasiparticle effective mass of the two-dimensional Fermi fluid
• A quantum Monte Carlo study of the ground state chromium dimer
• Total forces in the diffusion Monte Carlo method with nonlocal pseudopotentials
• Chemical accuracy from quantum Monte Carlo for the Benzene Dimer
• Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo
• New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study
• Stability of trions in coupled quantum wells modelled by two-dimensional bilayers
• A computational scheme to evaluate Hamaker constants of molecules with practical size and anisotropy
• Diffusion quantum Monte Carlo calculation of the quasiparticle effective mass of the two-dimensional homogeneous electron gas
• Quasiparticle Effective Mass of the Three-Dimensional Fermi Liquid by Quantum Monte Carlo
• An efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations
• Unconventional phase III of high-pressure solid hydrogen
• High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo
• Jastrow correlation factor for periodic systems
• Quantum Monte Carlo study of positron lifetimes in solids
• Direct evaluation of the force constant matrix in quantum Monte Carlo
• One-dimensional electron fluid at high density
• Point defect formation energies in graphene from diffusion quantum Monte Carlo and density functional theory
• Pseudopotential for the electron-electron interaction
• Benchmark Quantum Monte Carlo calculations of the ground-state kinetic, interaction, and total energy of the three-dimensional electron gas
• Quantum Monte Carlo study of the phase diagram of the two-dimensional uniform electron liquid
• Quantum Monte Carlo calculation of the Fermi liquid parameters of the two-dimensional homogeneous electron gas
• Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
• Charge-carrier complexes in monolayer semiconductors
• Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings
• Correlation energy of the paramagnetic electron gas at the thermodynamic limit
• Ground-state properties of electron-electron biwire systems
• Inconsistencies in ab initio evaluations of non-additive contributions of DNA stacking energies
• Adhesion and Reconstruction of Graphene/Hexagonal Boron Nitride Heterostructures: A Quantum Monte Carlo Study
• Striking the Right Balance of Encoding Electron Correlation in the Hamiltonian and the Wavefunction Ansatz
• Equation of state of atomic solid hydrogen by stochastic many-body wave function methods
• Quantum Monte Carlo study of three-dimensional Coulomb complexes: trions and biexcitons; hydrogen molecules and ions; helium hydride cations; and positronic and muonic complexes
• 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
• Diffusion Monte Carlo evaluation of disiloxane linearization barrier
• Phase diagram of the Kitaev-Hubbard model: ${\mathbb{Z}}_2$ slave-spin and QMC approaches
• Low-dimensional quantum systems
• Ab-initio Quantum Monte Carlo study of ultracold atomic mixtures