Related papers: Benchmark Phaseless Auxiliary-Field Quantum Monte …
Highly size-asymmetrical fluid mixtures arise in a variety of physical contexts, notably in suspensions of colloidal particles to which much smaller particles have been added in the form of polymers or nanoparticles. Conventional schemes…
By the Wolff's cluster Monte Carlo simulations and numerical minimization within a mean field approach, we study the low temperature phase diagram of water, adopting a cell model that reproduces the known properties of water in its fluid…
Piecewise deterministic Markov process samplers are attractive alternatives to Metropolis--Hastings algorithms. A central design question is how to incorporate partial velocity refreshment to ensure ergodicity without injecting excessive…
Fixed-node diffusion Monte Carlo (FNDMC) is a stochastic quantum many-body method that has a great potential in electronic structure theory. We examine how FNDMC satisfies exact constraints, linearity and derivative discontinuity of total…
Many experimentally-accessible, finite-sized interacting quantum systems are most appropriately described by the canonical ensemble of statistical mechanics. Conventional numerical simulation methods either approximate them as being coupled…
We present a quantum Monte Carlo method which allows calculations on many-fermion systems at finite temperatures without any sign decay. This enables simulations of the grand-canonical ensemble at large system sizes and low temperatures.…
The convergence of full configuration interaction quantum Monte Carlo (FCIQMC) is accelerated using a quasi-Newton propagation (QN) which can also be applied to coupled cluster Monte Carlo (CCMC). The computational scaling of this optimised…
We calculate the ground-state energy of 4He, 8He, 16O, and 40Ca using the auxiliary field diffusion Monte Carlo method in the fixed phase approximation and the Argonne v6' interaction which includes a tensor force. Comparison of our light…
We extend the scope of full configuration interaction quantum Monte Carlo (FCIQMC) to be applied to coupled fermion-boson hamiltonians, alleviating the a priori truncation in boson occupation which is necessary for many other wave function…
High-quality excitation generators are crucial to the effectiveness of Coupled cluster Monte Carlo (CCMC) and full configuration interaction Quantum Monte Carlo (FCIQMC) calculations. The heat bath sampling of Holmes et al. [A. A. Holmes,…
We present a detailed study of the energetics of water clusters (H$_2$O)$_n$ with $n \le 6$, comparing diffusion Monte Carlo (DMC) and approximate density functional theory (DFT) with well converged coupled-cluster benchmarks. We use the…
Monte Carlo simulation provides a powerful tool for understanding and exploring thermodynamic phase equilibria in many-particle interacting systems. Among the most physically intuitive simulation methods is Gibbs ensemble Monte Carlo…
We apply diffusion quantum Monte Carlo (DMC) to a broad set of solids, benchmarking the method by comparing bulk structural properties (equilibrium volume and bulk modulus) to experiment and DFT based theories. The test set includes…
We have investigated decorrelation of samples in Quantum Monte Carlo (QMC) ground-state energy calculations for large Li and H$_{2}$O nanoclusters. Binning data as a way of eliminating statistical correlations, as is the common practice, is…
The use of an approximate reference state wave function |Phi_r> in electronic many-body methods can break the spin symmetry of Born-Oppenheimer spin-independent Hamiltonians. This can result in significant errors, especially when bonds are…
We describe CPMC-Lab, a Matlab program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to…
We marry tensor network states (TNS) and projector quantum Monte Carlo (PMC) to overcome the high computational scaling of TNS and the sign problem of PMC. Using TNS as trial wavefunctions provides a route to systematically improve the sign…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…
Quantum chemistry is one of the most promising applications of quantum computers in the near future. For noisy intermediate-scale quantum devices, the quantum-classical hybrid framework based on the variational quantum eigensolver (VQE) has…
Efficient continuous time quantum Monte Carlo (CT-QMC) algorithms that do not suffer from time discretization errors have become the state-of-the-art for most discrete quantum models. They have not been widely used yet for fermionic quantum…