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We report a computer simulation study of a model gel-former obtained by modifying the three-body interactions of the Stillinger-Weber potential for silicon. This modification reduces the average coordination number and consequently shifts…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
The high entropy alloy containing refractory metals Mo-Nb-Ta-W has a body centered cubic structure, which is not surprising given the complete mutual solubility in BCC solid solutions of all pairs of the constituent elements. However, first…
We describe the results of object kinetic Monte Carlo (OKMC) simulations of the annealing of primary cascade damage in bulk tungsten using a comprehensive database of cascades obtained from molecular dynamics [1] as a function of primary…
In recent years the advance of chemical synthesis has made it possible to obtain \textquotedblleft naked\textquotedblright clusters of different transition metals. It is well known that cluster experiments allow studying the fundamental…
Path-Integral-Monte-Carlo simulation has been used to calculate the properties of a two-dimensional (2D) interacting Bose system. The bosons interact with hard-core potentials and are confined to a harmonic trap. Results for the density…
We present quantum calculations of the rotational energy levels and spectroscopic rotational constants of the linear OCS molecule in variable size clusters of 4He, using spectral evolution quantum Monte Carlo methods that allow excited…
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…
Certain point defects in solids can efficiently be used as qubits for applications in quantum technology. They have spin states that are initializable, readable, robust, and can be manipulated optically. New theoretical methods are needed…
(Abridged) We present evidence that low-mass starless cores, the simplest units of star formation, are systematically differentiated in their chemical composition. Molecules including CO and CS almost vanish near the core centers, where the…
Electronic structure of the manganese oxide solid is studied by the quantum Monte Carlo (QMC) methods. The trial wavefunctions are built using orbitals from unrestricted Hartree-Fock and Density Functional Theory, and the electron-electron…
We present results of Monte-Carlo simulations for finite 2D single and bilayer systems. Strong Coulomb correlations lead to arrangement of particles in configurations resembling a crystal lattice. For binary layers, there exists a…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
The present study investigates the impact of engine position on contrail formation and near-field evolution in a realistic three-dimensional aircraft configuration. Detailed numerical simulations are conducted using a Reynolds-Averaged…
We developed a Monte Carlo event generator for production of nucleon configurations in complex nuclei consistently including effects of Nucleon-Nucleon (NN) correlations. Our approach is based on the Metropolis search for configurations…
A system of ${N_{osc}}$ charged oscillators interacting with the electromagnetic field, spatially confined in a 3D lattice of sub-wavelength dimension, can condense into a superradiant coherent state if appropriate density and frequency…
A new Monte Carlo method for computing thermodynamical properties of very large polyelectrolytes is presented. It is based on a renormalization group relating the original polymer to a smaller system, where in addition to the naively…
We carry out Monte Carlo simulations to investigate the effect of molecular shape on liquid-crystal order. In our approach, each model mesogen consists of several soft spheres bonded rigidly together. The arrangement of the spheres may be…
A first-order liquid-liquid phase transition in high-pressure hydrogen between molecular and atomic fluid phases has been predicted in computer simulations using ab initio molecular dynamics approaches. However, experiments indicate that…
A Monte Carlo model has been developed to study the degradation of <1000 eV electrons in an atmosphere of CO2, which is one of the most abundant species in Mars' and Venus' atmospheres. The e-CO2 cross sections are presented in an assembled…