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We present a promising coarse-graining strategy for linking micro- and mesoscales of soft matter systems. The approach is based on effective pairwise interaction potentials obtained from detailed atomistic molecular dynamics (MD)…
The Dynamic Monte Carlo (DMC) method is an established molecular simulation technique for the analysis of the dynamics in colloidal suspensions. An excellent alternative to Brownian Dynamics or Molecular Dynamics simulation, DMC is…
Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles density-functional methods were employed to calculate the…
Determinations of structure functions and parton distribution functions have been recently obtained using Monte Carlo methods and neural networks as universal, unbiased interpolants for the unknown functional dependence. In this work the…
We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO$_2$. We compare the detailed insight into elementary processes, steady-state surface coverages and catalytic activity to…
We perform excited-state variational Monte Carlo and diffusion Monte Carlo calculations using a simple and efficient wave function ansatz. This ansatz follows the recent variation-after-response formalism, accurately approximating a…
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wave functions and are capable of achieving very high accuracy. The…
The variational Monte Carlo method is applied to investigate the ground state energy of the lithium atom and its ions up to Z=10 in the presence of an external magnetic field regime with {\gamma}=0 ~ 100 a.u. Our calculations are based on…
We provide a pedagogical introduction to the two main variants of real-space quantum Monte Carlo methods for electronic-structure calculations: variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC). Assuming no prior knowledge on…
Quantum Monte Carlo (QMC) algorithms have long relied on Jastrow factors to incorporate dynamic correlation into trial wave functions. While Jastrow-type wave functions have been widely employed in real-space algorithms, they have seen…
We present the results of Phase I of an ongoing review of Monte Carlo tools relevant for low-energy hadronic cross sections. This includes a detailed comparison of Monte Carlo codes for electron-positron scattering into a muon pair, pion…
A compression algorithm is introduced for multi-determinant wave functions which can greatly reduce the number of determinants that need to be evaluated in quantum Monte Carlo calculations. We have devised an algorithm with three levels of…
We have begun a study of quantum ferroelectrics and paraelectrics. Simple 2D short-range lattice model hamiltonians are constructed, keeping in mind the phenomenology of real perovskite systems, like $SrTiO_{3}$ and $KTaO_{3}$. Pertinent…
Colloids have a striking relevance in a wide spectrum of industrial formulations, spanning from personal care products to protective paints. Their behaviour can be easily influenced by extremely weak forces, which disturb their…
Polaron and bipolaron formation in the Holstein-Hubbard model with harmonic confinement potential, relevant to quantum dot structures, is investigated in one to three dimensions by means of unbiased quantum Monte Carlo simulations. The…
We reformulate the projected imaginary-time evolution of Full Configuration Interaction Quantum Monte Carlo in terms of a Lagrangian minimization. This naturally leads to the admission of polynomial complex wavefunction parameterizations,…
We report diffusion Monte Carlo (DMC) calculations on MgO in the rock-salt and CsCl structures. The calculations are based on Hartree-Fock pseudopotentials, with the single-particle orbitals entering the correlated wave function being…
Nonstoichiometric ceria(CeO$_{2-\delta}$) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its…
Diffusion Monte Carlo (DMC) is one of the most accurate techniques available for calculating the electronic properties of molecules and materials, yet it often remains a challenge to economically compute forces using this technique. As a…
The critical properties of the 2D Ising and 3-state Potts models are investigated using Monte Carlo simulations. Special interest is given to measurement of 3-point correlation functions and associated universal objects, i.e. structure…