Related papers: Free energy methods in Coupled Electron Ion Monte …
A diffusion Monte Carlo simulation of superfluid $^4$He at zero temperature and pressures up to 275 bar is presented. Increasing the pressure beyond freezing ($\sim$ 25 bar), the liquid enters the overpressurized phase in a metastable…
We construct an effective low-energy Hamiltonian from the classical action via Monte Carlo with importance sampling. We use Monte Carlo (i) to compute matrix elements of the transition amplitude and (ii) to construct stochastically a basis.…
Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian…
We describe results of Monte Carlo simulations on a model that seems to have the necessary ingredients to describe a disordered type-II superconductor in a magnetic field. We compute the free energy cost to twist the direction of the phase…
We present a formalism of the transition matrix Monte Carlo method. A stochastic matrix in the space of energy can be estimated from Monte Carlo simulation. This matrix is used to compute the density of states, as well as to construct…
We here apply the recently developed initiator density matrix quantum Monte Carlo (i-DMQMC) to a wide range of chemical environments using atoms and molecules in vacuum. i-DMQMC samples the exact density matrix of a Hamiltonian at finite…
Accurate calculations of solvation free energies remain a central challenge in molecular simulations, often requiring extensive sampling and numerous alchemical intermediates to ensure sufficient overlap between phase-space distributions of…
We provide accurate Monte Carlo results for the free energy of interfaces with periodic boundary conditions in the 3D Ising model. We study a large range of inverse temperatures, allowing to control corrections to scaling. In addition to…
We apply well-established concepts of Langevin sampling to derive a new class of algorithms for the efficient computation of free energy differences of fluctuating particles embedded in a 'fast' membrane, i.e., a membrane that…
A new hybrid approach to air shower simulations is described. At highest energies, each particle is followed individually using the traditional Monte Carlo method; this initializes a system of cascade equations which are applicable for…
Understanding planetary interiors is directly linked to our ability of simulating exotic quantum mechanical systems such as hydrogen (H) and hydrogen-helium (H-He) mixtures at high pressures and temperatures. Equations of State (EOSs)…
Metal hydrides are promising candidates for hydrogen storage applications. From a materials discovery perspective, an accurate, efficient computational workflow is urgently required that can rapidly analyze/predict thermodynamic properties…
Modelling the inelastic scattering of electrons in water is fundamental, given their crucial role in biological damage. In Monte Carlo track-structure codes used to assess biological damage, the energy loss function, from which cross…
The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schroedinger equation in atoms, molecules, solids, and a variety of model systems. AFQMC has recently witnessed…
We derive exact, universal, closed-form quantum Monte Carlo estimators for finite-temperature energy susceptibility and fidelity susceptibility, applicable to essentially arbitrary Hamiltonians. Combined with recent advancements in Monte…
{\em Ab initio} techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid iron at high pressures and…
In this paper we present a new approach to control variates for improving computational efficiency of Ensemble Monte Carlo. We present the approach using simulation of paths of a time-dependent nonlinear stochastic equation. The core idea…
We suggest how to construct an effective low energy Hamiltonian via Monte Carlo starting from a given action. We test it by computing thermodynamical observables like average energy and specific heat for simple quantum systems.
The proposed method of the free energy calculation is based on the approximation of the energy distribution in the microcanonical ensemble by the Gaussian distribution. We hope that our approach will be effective for the systems with…
The interaction and exchange-correlation contributions to the ground-state energy of an arbitrary many-electron system can be obtained from a spherical average of the wavevector-dependent diagonal structure factor (SF). We model the…