Related papers: Generalized Lanczos Algorithm for Variational Quan…
The dissociation energies of four transition metal dimers are determined using diffusion Monte Carlo. The Jastrow, CI, and molecular orbital parameters of the wave function are both partially and fully optimized with respect to the…
We formulate a general, arbitrary-order stochastic response formalism within the Full Configuration Interaction Quantum Monte Carlo framework. This modified stochastic dynamic allows for the exact response properties of correlated…
A simple technique is proposed for numerically determining equilibrium ion distribution functions belonging to free energies of the Poisson-Boltzmann type. The central idea is to perform a conventional Monte-Carlo simulation using the free…
We present a comparison between a number of recently introduced low-memory wave function optimization methods for variational Monte Carlo in which we find that first and second derivative methods possess strongly complementary relative…
We present a lattice Monte Carlo algorithm based on the one originally proposed by Maggs and Rossetto for simulating electrostatic interactions in inhomogeneous dielectric media. The original algorithm is known to produce attractive…
Variational minimization of tensor network states enables the exploration of low energy states of lattice gauge theories. However, the exact numerical evaluation of high-dimensional tensor network states remains challenging in general. In…
A simple and stable method for computing accurate expectation values of observable with Variational Monte Carlo (VMC) or Diffusion Monte Carlo (DMC) algorithms is presented. The basic idea consists in replacing the usual ``bare'' estimator…
A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real…
We present a variational Monte Carlo (VMC) formulation for the universal equations of state at the Van der Waals length scale [B. Gao, J. Phys. B \textbf{37}, L227 (2004)] for $N$ Bose atoms in a trap. The theory illustrates both how such…
We develop a Monte Carlo wave function algorithm for the quantum linear Boltzmann equation, a Markovian master equation describing the quantum motion of a test particle interacting with the particles of an environmental background gas. The…
The Lanczos algorithm for matrix tridiagonalisation suffers from strong numerical instability in finite precision arithmetic when applied to evaluate matrix eigenvalues. The mechanism by which this instability arises is well documented in…
Stochastic approximation methods play a central role in maximum likelihood estimation problems involving intractable likelihood functions, such as marginal likelihoods arising in problems with missing or incomplete data, and in parametric…
The Lasso is a prominent algorithm for variable selection. However, its instability in the presence of correlated variables in the high-dimensional setting is well-documented. Although previous research has attempted to address this issue…
Variational quantum algorithms stand at the forefront of simulations on near-term and future fault-tolerant quantum devices. While most variational quantum algorithms involve only continuous optimization variables, the representational…
We present a systematically-improvable approach to core excitations in variational Monte Carlo. Building on recent work in excited-state-specific Monte Carlo, we show how a straightforward protocol, starting from a quantum chemistry guess,…
We extend the Longstaff-Schwartz algorithm for approximately solving optimal stopping problems on high-dimensional state spaces. We reformulate the optimal stopping problem for Markov processes in discrete time as a generalized statistical…
We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calculations include both core and valence electrons in order to…
A technique for reducing the number of integrals in a Monte Carlo calculation is introduced. For integrations relying on classical or mean-field trajectories with local weighting functions, it is possible to integrate analytically at least…
We review our new method, which might be the most direct and efficient way for approaching the continuum physics from Hamiltonian lattice gauge theory. It consists of solving the eigenvalue equation with a truncation scheme preserving the…
Neural network parametrizations have increasingly been used to represent the ground and excited states in variational Monte Carlo (VMC) with promising results. However, traditional VMC methods only optimize the wave function in regions of…