Related papers: Higher Order Auxiliary Field Quantum Monte Carlo M…
We explore a novel and straightforward solution to the sign problem that has plagued the Auxiliary-field Monte Carlo (AFMC) method applied to many-body systems for more than a decade. We present a solution to the sign problem that has…
Semiconductor artificial graphene nanostructures where Hubbard model parameter $U/t$ can be of the order of 100, provide a highly controllable platform to study strongly correlated quantum many-particle phases. We use accurate variational…
Quantum Monte Carlo methods are powerful numerical tools to accurately solve the Schr\"odinger equation for nuclear systems, a necessary step to describe the structure and reactions of nuclei and nucleonic matter starting from realistic…
Quantum Monte Carlo (QMC) is commonly used in simulations for Quantum Annealing (QA), but QMC as a heuristic approach has great difficulty in that it takes much time to find minimum energy. It mainly depends on the existence of a trotter…
Phaseless auxiliary-field quantum Monte Carlo (AFQMC) has in several cases been found to perform well on strongly correlated systems. Here, we benchmark the method for three iron-sulfur clusters ([2Fe-2S], [4Fe-4S], and the FeMo cofactor)…
We propose to combine the Trotter decomposition and a series expansion of the partition function for Hund's exchange coupling in a quantum Monte Carlo (QMC) algorithm for multiorbital systems that preserves spin and orbital rotational…
Quantum Monte Carlo methods have recently been employed to study properties of nuclei and infinite matter using local chiral effective field theory interactions. In this work, we present a detailed description of the auxiliary field…
Continuous-time determinantal algorithm is proposed for the quantum Monte Carlo simulation of the interacting fermions. The scheme does not invoke Hubbard-Stratonovich transformation. The fermionic action is divided into two parts. One of…
An $S=1/2$ ferromagnetic (F) - antiferromagnetic (AF) random alternating Heisenberg quantum spin chain model is investigated in connection to its realization compound: (CH$_3$)$_2$CHNH$_3$Cu(Cl$_x$Br$_{1-x}$)$_3$. The exchange interaction…
Solving the ground state of quantum many-body systems remains a fundamental challenge in physics and chemistry. Recent advancements in quantum hardware have opened new avenues for addressing this challenge. Inspired by the quantum-enhanced…
We calculate the magnetic moments of light nuclei ($A < 20$) using the auxiliary field diffusion Monte Carlo method and local two- and three-nucleon forces with electromagnetic currents from chiral effective field theory. For all nuclei…
We present a unified theory of the variational Monte Carlo (VMC) and determinant quantum Monte Carlo (DQMC) methods using a novel density matrix formulation of VMC. We introduce an efficient algorithm for VMC to compute correlation…
In cavity quantum materials, entangling strongly correlated electrons with quantum light provides a unique opportunity to explore novel quantum phases and phase transitions absent in conventional solid-state materials. In this study, we…
We introduce an efficient approach to implement correlated many-body trial wave functions in auxiliary-field quantum Monte Carlo (AFQMC). To control the sign/phase problem in AFQMC, a constraint is derived from an exact gauge condition but…
Generalized rules for building and flipping clusters in the quantum Monte Carlo loop algorithm are presented for the XXZ-model in a uniform magnetic field along the Z-axis. As is demonstrated for the Heisenberg antiferromagnet it is…
Ground state properties of multi-orbital Hubbard models are investigated by the auxiliary field quantum Monte Carlo method. A Monte Carlo technique generalized to the multi-orbital systems is introduced and examined in detail. The algorithm…
We study the ground-state phase transitions of quasi-one-dimensional quantum Heisenberg antiferromagnets by the quantum Monte Carlo method with the continuous-time loop algorithm and finite-size scaling. For a model which consists of S=1…
Force-gradient decomposition methods are used to improve the energy preservation of symplectic schemes applied to Hamiltonian systems. If the potential is composed of different parts with strongly varying dynamics, this multirate potential…
We address the computation of ground-state properties of chemical systems and realistic materials within the auxiliary-field quantum Monte Carlo method. The phase constraint to control the fermion phase problem requires the random walks in…
Quantum Monte Carlo (QMC) methods are powerful approaches for solving electronic structure problems. Although they often provide high-accuracy solutions, the precision of most QMC methods is ultimately limited by a trial wave function that…