相关论文: Accelerating Stochastic Quantum Chemistry

In this article, we present a method for computing accurate and scalable nuclear forces within the phaseless auxiliary-field quantum Monte Carlo (AFQMC) framework. Our approach leverages automatic differentiation of the energy functional to…

In recent years, the combination of precise quantum Monte Carlo (QMC) methods with realistic nuclear interactions and consistent electroweak currents, in particular those constructed within effective field theories (EFTs), has lead to new…

We develop a strong-coupling perturbation scheme for a generic Hubbard model around a half-filled particle-hole-symmetric reference system, which is free from the fermionic sign problem. The approach is based on the lattice determinantal…

We show that the quasiparticle effective mass $M^*$ diverges as a function of the system's density $x$, $M^*\propto 1/(x-x_{FC})$, when a system approaches the critical point $x_{FC}$ at which the fermion condensation quantum phase…

We present a force-biased Monte Carlo (FMC) method for structural modeling of transition metal clusters of Fe, Ni, and Cu with 5 to 60 atoms. By employing the Finnis-Sinclair potential for Fe and the Sutton-Chen potential for Ni and Cu, the…

We propose using the wave function generated by the quantum selected configuration interaction (QSCI) method as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). In the QSCI framework, electronic…

The real-space variation quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) are used to calculate the quasiparticle energy bands and the quasiparticle effective mass of the paramagnetic and ferromagnetic two-dimensional…

The hybrid Monte Carlo (HMC) algorithm is arguably the most efficient sampling method for general probability distributions of continuous variables. Together with exact Fourier acceleration (EFA) the HMC becomes equivalent to direct…

Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…

A massively parallel kinetic Monte Carlo (kMC) approach is proposed for simulating ionic migration in a crystal system by introducing the atomic fragmentation scheme (fragment kMC). The fragment kMC method achieved a reasonable parallel…

Uniform neutron matter is approximated by a cubic box containing a finite number of neutrons, with periodic boundary conditions. We report variational and Green's function Monte Carlo calculations of the ground state of fourteen neutrons in…

Quantum Monte Carlo (QMC) techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave…

Quantum Monte Carlo (QMC) techniques are used to provide an approximation-free investigation of the phases of the one-dimensional attractive Hubbard Hamiltonian in the presence of population imbalance. The temperature at which the…

Recently developed neural network-based \emph{ab-initio} solutions (Pfau et. al arxiv:1909.02487v2) for finding ground states of fermionic systems can generate state-of-the-art results on a broad class of systems. In this work, we improve…

The Hybrid Monte Carlo (HMC) algorithm currently is the favorite scheme to simulate quantum chromodynamics including dynamical fermions. In this talk-which is intended for a non-expert audience--I want to bring together methodical and…

The exact and phaseless variants of Auxiliary-Field Quantum Monte Carlo (AFQMC) have been shown to be capable of producing accurate ground-state energies for a wide variety of systems including those which exhibit substantial electron…

We establish a physically meaningful representation of a quantum energy density for use in Quantum Monte Carlo calculations. The energy density operator, defined in terms of Hamiltonian components and density operators, returns the correct…

The uniform electron gas (UEG) at finite temperature is of key relevance for many applications in the warm dense matter regime, e.g. dense plasmas and laser excited solids. Also, the quality of density functional theory calculations…

Quantum Monte Carlo (QMC) methods can very accurately compute ground state properties of quantum systems. We applied these methods to a system of boson hard spheres to get exact, infinite system size results for the ground state at several…

The auxiliary-field quantum Monte Carlo (AFMC) method is a powerful and widely used technique for ground-state and finite-temperature simulations of quantum many-body systems. We introduce several algorithmic improvements for…