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Ab-initio quantum Monte Carlo (QMC) methods are a state-of-the-art computational approach to obtaining highly accurate many-body wave functions. Although QMC methods are widely used in physics and chemistry to compute ground-state energies,…
We introduce methodologies for highly scalable quantum Monte Carlo simulations of electron-phonon models, and report benchmark results for the Holstein model on the square lattice. The determinant quantum Monte Carlo (DQMC) method is a…
Monte Carlo simulations applied to the lattice formulation of quantum chromodynamics (QCD) enable a study of the theory from first principles, in a nonperturbative way. After over two decades of developments in the methodology for this…
A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice energies of the competing phases and a…
Quantum computing (QC) has the potential to revolutionise the future of scientific simulations. To harness the capabilities that QC offers, we can integrate it into hybrid quantum-classical simulations, which can boost the capabilities of…
We report results of fully non-perturbative, Path Integral Monte Carlo (PIMC) calculations for dilute neutron matter. The neutron-neutron interaction in the s channel is parameterized by the scattering length and the effective range. We…
Diffusion quantum Monte Carlo calculations with partial and full optimization of the guide function are carried out for the dissociation of the FeS molecule. For the first time, quantum Monte Carlo orbital optimization for transition metal…
We report variational and diffusion quantum Monte Carlo (VMC and DMC) studies of the binding curve of the ground-state chromium dimer. We employed various single determinant (SD) or multi-determinant (MD) wavefunctions multiplied by a…
The computational requirements and dynamics of Monte Carlo simulations of unquenched QCD incorporating the infrared quark eigenmodes (up to $\approx \Lambda_{QCD}$) exactly and UV modes via a loop representation are discussed. The accuracy…
Computation of ionic forces using quantum Monte Carlo methods has long been a challenge. We introduce a simple procedure, based on known properties of physical electronic densities, to make the variance of the Hellmann-Feynman estimator…
We consider the problem of estimating the probability of a large loss from a financial portfolio, where the future loss is expressed as a conditional expectation. Since the conditional expectation is intractable in most cases, one may…
It has become increasingly feasible to use quantum Monte Carlo (QMC) methods to study correlated fermion systems for realistic Hamiltonians. We give a summary of these techniques targeted at researchers in the field of correlated electrons,…
A paramount goal in the field of nuclear physics is to unify ab-initio treatments of bound and unbound states. The position-space quantum Monte Carlo (QMC) methods have a long history of successful bound state calculations in light systems…
We here apply the recently developed initiator density matrix quantum Monte Carlo (i-DMQMC) to a wide range of chemical environments using atoms and molecules in vacuum. i-DMQMC samples the exact density matrix of a Hamiltonian at finite…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…
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…
We study QCD with (2+1)-HISQ fermions at nonzero temperature and nonzero imaginary baryon chemical potential. Monte Carlo simulations are performed using the MILC code along the line of constant physics with a light to strange mass ratio of…
Quantum Monte Carlo (QMC) simulations of correlated electron systems provide unbiased information about system behavior at a quantum critical point (QCP) and can verify or disprove the existing theories of non-Fermi liquid (NFL) behavior at…
In this work, we test a recently developed method to enhance classical auxiliary-field quantum Monte Carlo (AFQMC) calculations with quantum computers against examples from chemistry and material science, representatives of classes of…
Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a…