Diffusion Monte Carlo with lattice regularization

Abstract

We introduce an efficient lattice regularization scheme for quantum Monte Carlo calculations of realistic electronic systems. The kinetic term is discretized by a finite difference Laplacian with two mesh sizes, a and a', where a'/a is an irrational number so that the electronic coordinates are not defined on a particular lattice but on the continuous configuration space. The regularized Hamiltonian goes to the continuous limit for a -> 0 and provides several advantages. In particular, it allows the inclusion of non-local potentials in a consistent variational scheme, substantially improving the accuracy upon previous non-variational approaches.

4 pages, 2 figures

References in corpus (3)

• Correlated geminal wave function for molecules: an efficient resonating valence bond approach
• Green Function Monte Carlo with Stochastic Reconfiguration: an effective remedy for the sign problem disease
• Proof for an upper bound in fixed-node Monte Carlo for lattice fermions

Cited by in corpus (63)

• Continuum variational and diffusion quantum Monte Carlo calculations
• The nature and strength of inter-layer binding in graphite
• Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
• Weak binding between two aromatic rings: feeling the van der Waals attraction by quantum Monte Carlo methods
• Beyond the locality approximation in the standard diffusion Monte Carlo method
• Size-consistent variational approaches to non-local pseudopotentials: standard and lattice regularized diffusion Monte Carlo methods revisited
• Assessment of density functional theory for iron(II) molecules across the spin-crossover transition
• Algorithmic differentiation and the calculation of forces by quantum Monte Carlo
• Resonating valence bond wave function with molecular orbitals: Application to first-row molecules
• Strong electronic correlation in the Hydrogen chain: a variational Monte Carlo study
• Ground-state properties of the hydrogen chain: insulator-to-metal transition, dimerization, and magnetic phases
• Ground state properties of the one dimensional Coulomb gas
• Boosting the accuracy and speed of quantum Monte Carlo: size-consistency and time-step
• Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo
• The Shape of Full Configuration Interaction to Come
• TurboRVB: a many-body toolkit for {\it ab initio} electronic simulations by quantum Monte Carlo
• Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy
• Static and dynamical correlation in diradical molecules by Quantum Monte Carlo using the Jastrow Antisymmetrized Geminal Power ansatz
• Electronic Origin of the Volume Collapse in Cerium
• Toward Accurate Adsorption Energetics on Clay Surfaces
• Correlation effects in quasi one dimensional electron wires
• Molecular properties by Quantum Monte Carlo: an investigation on the role of the wave function ansatz and the basis set in the water molecule
• Distinct metallization and atomization transitions in dense liquid hydrogen
• A Projector Quantum Monte Carlo Method for non-linear wavefunctions
• The fate of the resonating valence bond in graphene
• Ab-initio calculations for the beta-tin diamond transition in Silicon: comparing theories with experiments
• Spin-Orbit Interactions in Electronic Structure Quantum Monte Carlo
• Transition metal oxides using quantum Monte Carlo
• Molecular hydrogen adsorbed on benzene: insights from a quantum Monte Carlo study
• The effect of quantization on the FCIQMC sign problem
• Systematically convergent method for accurate total energy calculations with localized atomic orbitals
• Fate of the open-shell singlet ground state in the experimentally accessible acenes: a quantum Monte Carlo study
• Molecular bonding with the RPAx: from weak dispersion forces to strong correlation
• Exact special twist method for quantum Monte Carlo simulations
• Atomic forces by quantum Monte Carlo: application to phonon dispersion calculation
• Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo
• Quantum Monte Carlo with Variable Spins
• All-electron quantum Monte Carlo with Jastrow single determinant Ansatz: application to the sodium dimer
• Geminal embedding scheme for optimal atomic basis set construction in correlated calculations
• Space-warp coordinate transformation for efficient ionic force calculations in quantum Monte Carlo
• The Resonating-Valence-Bond Ground State of Li Nanoclusters
• Speeding up the ab initio diffusion Monte Carlo by a smart lattice regularization
• Spin resolved energy parametrization of a quasi-one-dimensional electron gas
• Properties of Reactive Oxygen Species by Quantum Monte Carlo
• Principal deuterium Hugoniot via Quantum Monte Carlo and $\Delta$-learning
• Ground-state correlation energy of beryllium dimer by the Bethe-Salpeter equation
• van der Waals forces stabilize low-energy polymorphism in B2O3: Implications for the crystallization anomaly
• TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
• Grid-based diffusion Monte Carlo for fermions without the fixed-node approximation
• Towards chemical accuracy using the Jastrow correlated antisymmetrized geminal power ansatz
• Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory
• Fractional charge by fixed-node diffusion Monte Carlo
• Basis set incompleteness errors in fixed-node diffusion Monte Carlo calculations on non-covalent interactions
• Resonating Valence Bond Quantum Monte Carlo: Application to the ozone molecule
• Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
• High-pressure II-III phase transition in solid hydrogen: Insights from state-of-the-art ab initio calculations
• Deep learning quantum Monte Carlo for solids
• Comparison of local density functionals based on electron gas and finite systems
• Beyond single-reference fixed-node approximation in ab initio Diffusion Monte Carlo using antisymmetrized geminal power applied to systems with hundreds of electrons
• Assessing many-body methods on the potential energy surface of the (H${}_2$)${}_2$ hydrogen dimer
• Highly accurate ab-initio thermochemistry via real-space quantum Monte Carlo: Benzene
• Bridging the Gap between Deep Learning and Frustrated Quantum Spin System for Extreme-scale Simulations on New Generation of Sunway Supercomputer
• A Denser Hydrogen Inferred from First-Principles Simulations Challenges Jupiter's Interior Models