Related papers: Towards an effective potential for the monomer, di…
Simple models for spherical particles with a soft shell have been shown to self-assemble into numerous crystal phases and even quasicrystals. However, most of these models rely on a simple pairwise interaction, which is usually a valid…
We describe and test an implicit solvent all-atom potential for simulations of protein folding and aggregation. The potential is developed through studies of structural and thermodynamic properties of 17 peptides with diverse secondary…
We propose a very simple but realistic enough model which allows to include a large number of molecules in molecular dynamics MD simulations of these bilayers, but nevertheless taking into account molecular charge distributions, flexible…
Biomembranes and vesicles consisting of multiple phases can attain a multitude of shapes, undergoing complex shape transitions. We study a Cahn--Hilliard model on an evolving hypersurface coupled to Navier--Stokes equations on the surface…
Although aqueous electrolytes are among the most important solutions, the molecular simulation of their intertwined properties of chemical potentials, solubility and activity coefficients has remained a challenging problem, and has…
Equilibrium physical properties of the solid and liquid phases of parahydrogen, computed by first principle computer simulations, are compared for different choices of pairwise, spherically symmetric intermolecular potentials. The most…
We consider the problem of a single \down atom in the presence of a Fermi sea of \up atoms, in the vicinity of a Feshbach resonance. We calculate the chemical potential and the effective mass of the \down atom using two simple approaches: a…
Unlike the Coulomb potential that acts between all semiconductor carriers, the potential commonly used for BCS superconductors and cold atom gases acts between different fermion species only, these species differing by their spin or…
The most important factor for quantitative results in molecular dynamics simulation are well developed force fields and models. In the present work, the development of new models and the usage of force fields from the literature in large…
Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…
We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamic simulations performed with a simple pairwise interatomic potential of the Born-Mayer-Huggings form. Our results obtained under conditions…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
We study the $^6$He Borromean nucleus in coordinate representation within a three-body model with two-body potentials derived from cluster effective field theory (EFT). These potentials are originally developed in momentum space and Fourier…
The anisotropic potential energy surface of the (H$_2$)$_2$ dimer represents a challenging problem for many-body methods. Here, we determine the potential energy curves of five different dimer configurations (T, Z, X, H, L) using the…
Most widely used machine learned (ML) potentials for condensed phase applications rely on many-body permutationally invariant polynomial (PIP) or atom-centered neural networks (NN). However, these approaches often lack chemical…
A polarizable force-field (FF) model for short- and long-alkane chains and amide derivatives was constructed based solely on accurate quantum chemical (QC) calculations. First, the FF model accuracy was accessed by performing molecular…
It is well-known that type II two Higgs doublet models (2HDMs) can struggle to facilitate a strong first-order electroweak phase transition in the early universe whilst remaining theoretically appealing scenarios for many reasons. We…
We calculate the two, three, four, and five-body (state independent) effective potentials between the centers of mass (CM) of self avoiding walk polymers by Monte-Carlo simulations. For full overlap, these coarse-grained n-body interactions…
This article delves into the micro-macro modeling of polymeric fluids, considering various microscopic potential energies, including the classical Hookean potential, as well as newly proposed modified Morse and Elastic-plastic potentials.…
Hydrogen bonding in infinite HF and HCl bent (zigzag) chains is studied using the ab initio coupled-cluster singles and doubles (CCSD) correlation method. The correlation contribution to the binding energy is decomposed in terms of…