Related papers: An Interaction Potential for Atomic Simulations of…
We present a theory for rigorous quantum scattering calculations of probabilities for chemical reactions of atoms with diatomic molecules in the presence of an external electric field. The approach is based on the fully uncoupled basis set…
We introduce a general framework to describe the stationary state of two driven systems exchanging particles or mass through a contact, in a slow exchange limit. The definition of chemical potentials for the systems in contact requires that…
Quantum molecular dynamic (QMD) simulations are introduced to study the thermophysical properties of liquid deuterium under shock compression. The principal Hugoniot is determined from the equation of states, where contributions from…
Using Kohn-Sham density functional theory (KS-DFT), we have studied the interaction between various polyaromatic hydrocarbon molecules. The systems range from mono-cyclic benzene up to hexabenzocoronene (hbc). For several conventional…
The dynamical nucleus-nucleus potentials for some fusion reactions are investigated by using the improved quantum molecular dynamics (ImQMD) model with different sets of parameters in which the corresponding incompressibility coefficient of…
We have performed fully atomistic classical molecular dynamics (MD) simulations to calculate the effective interaction between two polyamidoamine (PAMAM) dendrimers. Using the umbrella sampling (US) technique, we have obtained the potential…
The formalism of two coupled Dirac equations within constraint instant form dynamics is used to study the nucleon-nucleon interaction. The salient features and the final Schroedinger type equation is given. Explicitly energy dependent…
Strange particles produced in S-Au/W/Pb 200 A GeV and Pb-Pb 158 A GeV reactions are described invoking final hadronic phase space in thermal equilibrium, but allowing chemical non-equilibrium. Several sets of statistical freeze-out…
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…
We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo…
The precise regulation of chemical decompositions in energetic materials, whether towards rapid ignition or stable endurance, requires atomic-scale principles governing reactivity, which remain elusive yet. Herein, we resolve this challenge…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
In-medium effects are introduced in the microscopic description of the effective nucleon-nucleon (NN) interaction potential entitled DDR3Y in terms of the density-dependent nucleon-meson couplings within the Relativistic-Hartree-Bogoliubov…
We introduce a model to study the collisions of two ultracold diatomic molecules in one dimension interacting via pairwise potentials. We present results for this system, and argue that it offers lessons for real molecular collisions in…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
A solvable molecular collision model that predicts Aharonov-Bohm (AB) like scattering in the adiabatic approximation is introduced. For it, we propagate coupled channel wave packets without resorting to a Born-Oppenheimer (BO)…
Using a recently obtained (general) formula for the interaction energy between an excited and a ground-state atom (Sherkunov Y 2007 Phys. Rev. A 75 012705), we consider the interaction energy between two such atoms near the interface…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…
We use functional, Fr\'echet, derivatives to quantify how thermodynamic outputs of a molecular dynamics (MD) simulation depend on the potential used to compute atomic interactions. Our approach quantifies the sensitivity of the quantities…