Related papers: Taming the sign problem in auxiliary field quantum…
Quantum Monte Carlo simulations of quantum many body systems are plagued by the Fermion sign problem. The computational complexity of simulating Fermions scales exponentially in the projection time $\beta$ and system size. The sign problem…
Calculations of the binding energy of the transition metal oxide molecules TiO and MnO are presented, using a recently developed phaseless auxiliary field quantum Monte Carlo approach. This method maps the interacting many-body problem onto…
A numerical method is presented for reproducing fermionic quantum gas microscope experiments in equilibrium. By employing nested componentwise direct sampling of fermion pseudo-density matrices, as they arise naturally in determinantal…
The bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correlated sampling technique. We investigate molecules with H, N,…
Quantum Monte Carlo method is applied to fractional quantum Hall systems. The use of the linear programming method enables us to avoid the negative-sign problem in the Quantum Monte Carlo calculations. The formulation of this method and the…
We propose and analyze a quasi-Monte Carlo (QMC) algorithm for efficient simulation of wave propagation modeled by the Helmholtz equation in a bounded region in which the refractive index is random and spatially heterogenous. Our focus is…
We introduce a Monte Carlo scheme for sampling bold-line diagrammatic series specifying an unknown function in terms of itself. The range of convergence of this bold(-line) diagrammatic Monte Carlo (BMC) is significantly broader than that…
The sign problem is a key challenge in computational physics, encapsulating our inability to properly understand many important quantum many-body phenomena in physics, chemistry and the material sciences. Despite its centrality, the…
In the study of strongly-correlated, many-electron systems, the Hubbard Kanamori (HK) model has emerged as one of the prototypes for transition metal oxide physics. The model is multi-band in nature and contains Hund's coupling terms, which…
State-of-the-art machine learning techniques promise to become a powerful tool in statistical mechanics via their capacity to distinguish different phases of matter in an automated way. Here we demonstrate that convolutional neural networks…
This review covers applications of quantum Monte Carlo methods to quantum mechanical problems in the study of electronic and atomic structure, as well as applications to statistical mechanical problems both of static and dynamic nature. The…
Frustrated spin systems generically suffer from the negative sign problem inherent to Monte Carlo methods. Since the severity of this problem is formulation dependent, optimization strategies can be put forward. We introduce a phase pinning…
We discuss the sign problem arising in Monte Carlo simulations of frustrated quantum spin systems. We show that for a class of ``semi-frustrated'' systems (Heisenberg models with ferromagnetic couplings $J_z(r) < 0$ along the $z$-axis and…
We investigate the phase diagram and the mechanism for the sign problem to appear in finite density QCD at strong coupling in a combined framework of the auxiliary field Monte-Carlo (AFMC) and the chiral angle fixing (CAF) methods. When…
It is shown that a class of separately frustration-free (SFF) Hamiltonians can be Monte Carlo simulated efficiently on a classical computing machine, because such an SFF Hamiltonian corresponds to a Gibbs wavefunction whose nodal structure…
We present a continuous-time Monte Carlo method for quantum impurity models, which combines a weak-coupling expansion with an auxiliary-field decomposition. The method is considerably more efficient than Hirsch-Fye and free of time…
Quantum Selected Configuration Interaction (QSCI) and an extended protocol known as Sample-based Quantum Diagonalization (SQD) have emerged as promising algorithms to solve the electronic Schr\"odinger equation with noisy quantum computers.…
The energy variance optimization algorithm over a fixed ensemble of configurations in variational Monte Carlo is formally identical to a problem of fitting data: we reexamine it from a statistical maximum-likelihood point of view. We detect…
In this paper, we propose a general analysis framework for inexact power iteration, which can be used to efficiently solve high dimensional eigenvalue problems arising from quantum many-body problems. Under the proposed framework, we…
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…