Related papers: An efficient localized basis set for quantum Monte…
Quantum computing and quantum Monte Carlo (QMC) are respectively the state-of-the-art quantum and classical computing methods for understanding many-body quantum systems. Here, we propose a hybrid quantum-classical algorithm that integrates…
Many strongly correlated states, such as those arising in the fractional quantum Hall effect and spin liquids, are described by wave functions obtained by dividing particles into multiple clusters, constructing a readily evaluable wave…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Monte Carlo (QMC) with single-reference trial functions to…
We introduce a novel many body method which combines two powerful many body techniques, viz., quantum Monte Carlo and coupled cluster theory. Coupled cluster wave functions are introduced as importance functions in a Monte Carlo method…
The computational demand posed by applying multi-Slater determinant trials in phaseless auxiliary-field quantum Monte Carlo methods (MSD-AFQMC) is particularly significant for molecules exhibiting strong correlations. Here, we propose using…
Quantum Monte Carlo (QMC) methods are essential for the numerical study of large-scale quantum many-body systems, yet their utility has been significantly hampered by the difficulty in computing key quantities such as off-diagonal operators…
We develop a quantum Monte Carlo method for many fermions that allows the use of any one-particle basis. It projects out the ground state by random walks in the space of Slater determinants. An approximate approach is formulated to control…
Quantum Monte Carlo methods have proven to predict atomic and bulk properties of light and non-light elements with high accuracy. Here we report on the first variational quantum Monte Carlo (VMC) calculations for solid surfaces. Taking the…
We study several aspects of the recently introduced fixed-phase spin-orbit diffusion Monte Carlo (FPSODMC) method, in particular, its relation to the fixed-node method and its potential use as a general approach for electronic structure…
Recent developments in selected configuration interaction methods have led to increased interest in using multi-Slater trial wave functions in various quantum Monte Carlo (QMC) methods. Here we present an algorithm for calculating the local…
Using a common technique for approximating distributions [generalized functions], we are able to use standard Monte Carlo methods to compute QFT quantities in Minkowski spacetime, under phase transitions, or when dealing with coalescing…
Monte Carlo (MC) simulations are the standard tool for describing jet-like multi-particle final states. To apply them to the simulation of medium-modified jets in heavy ion collisions, a probabilistic implementation of medium-induced…
Kinetic equations model the position-velocity distribution of particles subject to transport and collision effects. Under a diffusive scaling, these combined effects converge to a diffusion equation for the position density in the limit of…
The projective quantum Monte Carlo (PQMC) algorithms are among the most powerful computational techniques to simulate the ground state properties of quantum many-body systems. However, they are efficient only if a sufficiently accurate…
We present high-accuracy correlated calculations of small Si$_x$H$_y$ molecular systems both in the ground and excited states. We employ quantum Monte Carlo (QMC) together with a variety of many-body wave function approaches based on basis…
We derive an automatic procedure for generating a set of highly localized, non-orthogonal orbitals for linear scaling quantum Monte Carlo calculations. We demonstrate the advantage of these orbitals in calculations of the total energy of…
We propose a new scheme to implement the self-consistent optimization of the trial wave-function in constrained path auxiliary field Quantum Monte Carlo (CP-AFQMC) in the framewok of natural orbitals. In this scheme, a new trial…
We present a simple, robust and highly efficient method for optimizing all parameters of many-body wave functions in quantum Monte Carlo calculations, applicable to continuum systems and lattice models. Based on a strong zero-variance…
We present a simple and efficient method to optimize within energy minimization the determinantal component of the many-body wave functions commonly used in quantum Monte Carlo calculations. The approach obtains the optimal wave function as…