Related papers: Interatomic potentials: Achievements and challenge…
A semi-empirical formalism is presented for deriving interatomic potentials for materials such as caesium or cerium which exhibit volume collapse phase transitions. It is based on the Finnis-Sinclair second moment tight binding approach,…
Machine learning (ML) has become widely used in the development of interatomic potentials for molecular dynamics simulations. However, most ML potentials are still much slower than classical interatomic potentials and are usually trained…
In a spatially periodic temperature profile, directed transport of an overdamped Brownian particle can be induced along a periodic potential. With a load force applied to the particle, this setup can perform as a heat engine. For a given…
Large-scale atomistic simulations of materials heavily rely on interatomic potentials, which predict the system energy and atomic forces. One of the recent developments in the field is constructing interatomic potentials by machine-learning…
A controversy exists among literature reports of constraints on elastic constants. In particular, it has been reported that embedded atom method (EAM) potentials generally impose three constraints on elastic constants of crystals that are…
A simple model of inelastic hard-rods subject to a one-dimensional array of identical wells is introduced. The energy loss due to inelastic collisions is balanced by the work supplied by an external stochastic heat-bath. We explore the…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
The microstructure of the Ti-Al binary system is an area of great interest as it affects material properties and plasticity. Phase transformations induce microstructural changes; therefore, accurately modeling the phase transformations of…
An approximate analytical solution to the fluctuation potential problem in the modified Poisson-Boltzmann theory of electrolyte solutions in the restricted primitive model is presented. The solution is valid for all inter-ionic distances,…
We critically examine the applicability of the effective potential within dynamical situations and find, in short, that the answer is negative. An important caveat of the use of an effective potential in dynamical equations of motion is an…
By adopting a perspective informed by contemporary liquid state theory, we consider how to train an artificial neural network potential to describe inhomogeneous, disordered systems. We find that neural network potentials based on local…
Considering interatomic potential $U({\mathbf q})$ where ${\mathbf q} = [{\mathbf q}_1, {\mathbf q}_2, \dots, {\mathbf q}_N] \in {\mathbb R}^{3N}$ is a vector describing positions, $\mathbf{q}_i \in {\mathbb R}^3$, it is shown that $U$ can…
Our exact theory for continuous harmonic perturbation of a one dimensional model atom by parametric variations of its potential is generalized for the cases when a) the atom is exposed to short pulses of an external harmonic electric field…
Matrix elements of potential energy are examined in detail. We consider a model problem - a particle in a central potential. The most popular forms of central potential are taken up, namely, square-well potential, Gaussian, Yukawa and…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
Quantum lattice models describe a wide array of physical systems, and are a canonical way to numerically solve the Schrodinger equation. Here we prove the potential inversion theorem, which says that wavefunction probability in these models…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
We derive and describe a very accurate variational scheme for the ground state of the system of a few ultra-cold bosons confined in one-dimensional traps of arbitrary shapes. It is based on assumption that all inter-particle correlations…
The boundary element method (BEM) enables solving three-dimensional electromagnetic problems using a two-dimensional surface mesh, making it appealing for applications ranging from electrical interconnect analysis to the design of…