Related papers: Unbiasing Fermionic Auxiliary-Field Quantum Monte …
We present a method for calculating first-order response properties in phaseless auxiliary field quantum Monte Carlo (AFQMC) through the application of automatic differentiation (AD). Biases and statistical efficiency of the resulting…
To evaluate the effectiveness of machine learning in systems with competing interactions, we developed a self-learning quantum Monte Carlo (SLQMC) method to simulate the phase transition in the classical Holstein-spin-fermion model. In…
Quantum Monte Carlo methods are powerful techniques for studying strongly interacting Fermi systems. However, implementing these methods on computers with finite-precision arithmetic requires careful attention to numerical stability. In the…
We present a method to construct pseudo-BCS wave functions from the one-body density matrix. The resulting many-body wave function, which can be produced for any fermion systems, including those with purely repulsive interactions, has the…
We introduce a functional matrix product state (FMPS) based method for simulating the real-space representation of continuous-variable (CV) quantum computation. This approach efficiently simulates non-Gaussian CV systems by leveraging their…
Bond stretching mimics different levels of electron correlation and provides a challenging testbed for approximate many-body computational methods. Using the recently developed phaseless auxiliary-field quantum Monte Carlo (AF QMC) method,…
A generic method to investigate many-body continuous-variable systems is pedagogically presented. It is based on the notion of matrix product states (so-called MPS) and the algorithms thereof. The method is quite versatile and can be…
We demonstrate that the inclusion of a BCS importance function dramatically increases the efficiency of the auxiliary field method for strong pairing. We calculate the ground-state energy of an unpolarized fermi gas at unitarity with up to…
We outline how auxiliary-field quantum Monte Carlo (AFQMC) can leverage graphical processing units (GPUs) to accelerate the simulation of solid state sytems. By exploiting conservation of crystal momentum in the one- and two-electron…
The pressure-induced structural phase transition from diamond to beta-tin in silicon is an excellent test for theoretical total energy methods. The transition pressure provides a sensitive measure of small relative energy changes between…
We introduce QC-CBT-AFQMC, a hybrid algorithm that incorporates computational basis tomography (CBT) into the quantum-classical auxiliary-field quantum Monte Carlo (QC-AFQMC) method proposed by Huggins et al. [Nature 603, 416-420 (2022)],…
Hybrid light-matter polaritonic states have shown great promise for altering already known and enabling novel chemical reactions and controlling photophysical phenomena. This field has recently become one of the most prominent and active…
Spin-orbit coupling (SOC) is incorporated into the phaseless plane-wave-based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. This integration is implemented using optimized multiple-projector norm-conserving pseudopotentials, which…
We implement the phaseless auxiliary field quantum Monte Carlo method using the plane-wave based projector augmented wave method and explore the accuracy and the feasibility of applying our implementation to solids. We use a singular value…
We present a framework of an auxiliary field quantum Monte Carlo (QMC) method for multi-orbital Hubbard models. Our formulation can be applied to a Hamiltonian which includes terms for on-site Coulomb interaction for both intra- and…
The exact and phaseless variants of Auxiliary-Field Quantum Monte Carlo (AFQMC) have been shown to be capable of producing accurate ground-state energies for a wide variety of systems including those which exhibit substantial electron…
We describe the implementation of the frozen-orbital and downfolding approximations in the auxiliary-field quantum Monte Carlo (AFQMC) method. These approaches can provide significant computational savings compared to fully correlating all…
The recently developed auxiliary field diffusion Monte Carlo method is applied to compute the equation of state and the compressibility of neutron matter. By combining diffusion Monte Carlo for the spatial degrees of freedom and auxiliary…
We introduce a new numerical technique -- bosonic auxiliary-field Monte Carlo (bAFMC) -- which allows to calculate the thermal properties of large lattice-boson systems within a systematically improvable semiclassical approach, and which is…
Ground-state auxiliary-field quantum Monte Carlo (AFQMC) methods have become key numerical tools for studying quantum phases and phase transitions in interacting many-fermion systems. Despite the broad applicability, the efficiency of these…