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We propose a novel solid-fluid interaction method for coupling elastic solids with impulse flow maps. Our key idea is to unify the representation of fluid and solid components as particle flow maps with different lengths and dynamics. The…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research…
We report on a diffusion Monte Carlo investigation of model electron systems in low dimensions, which should be relevant to the physics of systems obtainable nowadays in semiconductor heterostructures. In particular, we present results for…
We present diffusion Monte Carlo (DMC) and path-integral Monte Carlo (PIMC) calculations of a one-dimensional Bose system with realistic interparticle interactions in a periodic external potential. Our main aim is to test the predictions of…
We present a new, biased Monte Carlo scheme for simulating complex, cyclic peptides. Backbone atoms are equilibrated with a biased rebridging scheme, and side-chain atoms are equilibrated with a look-ahead configurational bias Monte Carlo.…
We study structural and thermophysical properties of a one-dimensional classical fluid made of penetrable spheres interacting via an attractive square-well potential. Penetrability of the spheres is enforced by reducing from infinite to…
In this work, we suggest an easy-to-code higher-order finite volume semi-discrete scheme to analyze the nonlinear behavior of the electron-plasma oscillations by solving electron fluid equations numerically. The present method employs a…
The electron-electron pair distribution functions (PDF) of the 2-D electron fluid (2DEF) in the quantum regime (at T=0) are calculated using a classical-map-hyper-netted-chain (CHNC) scheme and compared with currently available Quantum…
Owing to their favorable scaling with dimensionality, Monte Carlo (MC) methods have become the tool of choice for numerical integration across the quantitative sciences. Almost invariably, efficient MC integration schemes are strictly…
The quantum Monte Carlo methods represent a powerful and broadly applicable computational tool for finding very accurate solutions of the stationary Schroedinger equation for atoms, molecules, solids and a variety of model systems. The…
We describe a simulation method for the accurate study of the equilibrium freezing properties of polydisperse fluids under the experimentally relevant condition of fixed polydispersity. The approach is based on the phase switch Monte Carlo…
We present a new multi-fluid, multi-temperature plasma solver with adaptive Cartesian mesh (ACM) based on a full-Newton (non-linear, implicit) scheme for collisional low-temperature plasma. The particle transport is described using the…
We describe collective-move Monte Carlo algorithms designed to approximate the overdamped dynamics of self-assembling nanoscale components equipped with strong, short-ranged and anisotropic interactions. Conventional Monte Carlo simulations…
A wide survey has been performed, concerning atomic binding energies and ionization energies used by well- known general purpose Monte Carlo codes and a few specialized electromagnetic models for track structure simulation. Validation…
We generalize a recently developed method for accelerated Monte Carlo calculation of path integrals to the physically relevant case of generic many-body systems. This is done by developing an analytic procedure for constructing a hierarchy…
A classical description of electron emission differential ionization cross sections for highly-charged high-velocity ions ($\sim$ 10 a.u.) impinging on water molecules is presented. We investigate the validity of the classical statistical…
Path integral Monte Carlo (PIMC) simulations have become an important tool for the investigation of the statistical mechanics of quantum systems. I discuss some of the history of applying the Monte Carlo method to non-relativistic quantum…
Artifacts arise in the simulations of electrolytes using periodic boundary conditions (PBC). We show the origin of these artifacts are the periodic image charges and the constraint of charge neutrality inside the simulation box, both of…
Using the Monte Carlo simulation method for bosonic reaction-diffusion systems introduced recently [S.-C. Park, Phys. Rev. E {\bf 72}, 036111 (2005)], one dimensional bosonic models are studied and compared to the corresponding Langevin…