Related papers: Orbital-dependent backflow wave functions for real…
Finding high-quality trial wave functions for quantum Monte Carlo calculations of light nuclei requires a strong intuition for modeling the interparticle correlations as well as large computational resources for exploring the space of…
Quantum Monte Carlo simulations are powerful and versatile tools for the quantum many-body problem. In addition to the usual calculations of energies and eigenstate observables, quantum Monte Carlo simulations can in principle be used to…
We report diffusion Monte Carlo (DMC) calculations on MgO in the rock-salt and CsCl structures. The calculations are based on Hartree-Fock pseudopotentials, with the single-particle orbitals entering the correlated wave function being…
We present a new method for investigating first-order phase transitions using Monte Carlo simulations. It relies on the multiple-histogram method and uses solely histograms of individual phases. In addition, we extend the method to include…
We justify and evaluate backflow-threebody wavefunctions for a two component system of electrons and protons. Based on the generalized Feynman-Kacs formula, many-body perturbation theory, and band structure calculations, we analyze the use…
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…
We discuss a projector Monte Carlo method for quantum spin models formulated in the valence bond basis, using the S=1/2 Heisenberg antiferromagnet as an example. Its singlet ground state can be projected out of an arbitrary basis state as…
We introduce a quantum Monte Carlo inspired reweighting scheme to accurately compute energies from optimally short quantum circuits. This effectively hybrid quantum-classical approach features both entanglement provided by a short quantum…
Monte Carlo evaluation is used to calculate heavy-ion elastic scattering including the center-of-mass correction and the Coulomb interaction.Angular distributions are presented for a number of nuclear pairs over a wide energy range using…
We present a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state…
We review a recent approach for the simulation of many-body interacting systems based on an efficient generalization of the Lanczos method for Quantum Monte Carlo simulations. This technique allows to perform systematic corrections to a…
A recently developed self-healing diffusion Monte Carlo algorithm [PRB 79, 195117] is extended to the calculation of excited states. The formalism is based on an excited-state fixed-node approximation and the mixed estimator of the…
Here we study the dynamics of many-body quantum systems using time dependent quantum Monte Carlo method where the evolution is described by ensembles of particles and guide waves. The exponential-time scaling inherent to the quantum…
In a recent Letter we introduced Hellmann-Feynman operator sampling in diffusion Monte Carlo calculations. Here we derive, by evaluating the second derivative of the total energy, an efficient method for the calculation of the static…
We present a simple and efficient wave function ansatz for the treatment of excited charge-transfer states in real-space quantum Monte Carlo methods. Using the recently-introduced variation-after-response method [J. Chem. Phys. 145, 081103…
We propose in this work a Monte Carlo method for three dimensional scalar radiative transfer equations with non-integrable, space-dependent scattering kernels. Such kernels typically account for long-range statistical features, and arise…
Quantum simulators offer great potential for investigating dynamical properties of quantum field theories. However, preparing accurate non-trivial initial states for these simulations is challenging. Classical Euclidean-time Monte-Carlo…
The wave-function Monte-Carlo method, also referred to as the use of "quantum-jump trajectories", allows efficient simulation of open systems by independently tracking the evolution of many pure-state "trajectories". This method is ideally…
Using trial wavefunctions prepared on quantum devices to reduce the bias of auxiliary-field quantum Monte Carlo (QC-AFQMC) has established itself as a promising hybrid approach to the simulation of strongly correlated many body systems.…
We present the extension of variational Monte Carlo (VMC) to the calculation of electronic excitation energies and oscillator strengths using time-dependent linear-response theory. By exploiting the analogy existing between the linear…