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We report a scalable Fortran implementation of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) and demonstrate its excellent performance and beneficial scaling with respect to system size. Furthermore, we investigate…
We formulate and characterize a new constraint for Auxiliary Field Quantum Monte Carlo (AFQMC) applicable for general fermionic systems, which allows for the accumulation of phase in the random walk but disallows walkers with a magnitude of…
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…
We present a new approach to the study of equilibrium properties in many-body quantum physics. Our method takes inspiration from Density Matrix Quantum Monte Carlo and incorporates new crucial features. First of all, the dynamics is…
We present an efficient low-rank updating algorithm for updating the trial wavefunctions used in Quantum Monte Carlo (QMC) simulations. The algorithm is based on low-rank updating of the Slater determinants. In particular, the computational…
We present a recently developed projector quantum Monte Carlo method for calculations of electronic structure in systems with spin-orbit interactions. The method solves for many-body eigenstates in the presence of spin-orbit using the…
In this study the determinant of the average quadratic error matrix is used as the measure of state estimation efficiency. This quantity is easily computable in some cases, so it gives us a reasonable tool to find optimal measurement setup…
The self-learning Metropolis-Hastings algorithm is a powerful Monte Carlo method that, with the help of machine learning, adaptively generates an easy-to-sample probability distribution for approximating a given hard-to-sample distribution.…
We present density response estimators for Monte Carlo simulations that are based on a reweighting procedure, where the samples of an unperturbed system are used to estimate the properties of a system perturbed by an external harmonic…
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…
We propose an efficient numerical method, which combines the advantages of recently developed tensor-network based methods and standard trial wave functions, to study the ground state properties of quantum many-body systems. In this…
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…
By performing a stochastic dynamic in a space of Slater determinants, the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has been able to obtain energies which are essentially free from systematic error to the basis set…
A quantum Monte Carlo method is presented for determining multi-determinantal Jastrow-Slater wave functions for which the energy is stationary with respect to the simultaneous optimization of orbitals and configuration interaction…
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.…
We present a formulation of the Constrained Path Monte Carlo (CPMC) method for fermions that uses trial wave-functions that include many-body effects. This new formulation allows us to implement a whole family of generalized mean-field…
Ab initio quantum Monte Carlo (QMC) is a state-of-the-art numerical approach for evaluating accurate expectation values of many-body wavefunctions. However, one of the major drawbacks that still hinders widespread QMC applications is the…
We present near-term quantum algorithms for auxiliary-field quantum Monte Carlo (AFQMC), viewed as imaginary-time projection for ground-state calculation as an ensemble of one-body propagators driven by stochastic fields $\Omega$. Starting…
Phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) has recently emerged as a promising method for the production of benchmark-level simulations of medium to large-sized molecules, due to its accuracy and favorable polynomial scaling…
A quantum Monte Carlo method is introduced to optimize excited state trial wavefunctions. The method is applied in a correlation function Monte Carlo calculation to compute ground and excited state energies of bosonic van der Waals clusters…