Related papers: Car-Parrinello Molecular Dynamics With A Sinusoida…
Modeling the chemical, electric, and thermal transport as well as phase transitions and the accompanying mesoscale microstructure evolution within a material in an electronic device setting involves the solution of partial differential…
For charged systems in heterogeneous dielectric media, a key obstacle for molecular dynamics (MD) simulations is the need to solve the Poisson equation in the media. This obstacle can be bypassed using MD methods that treat the local…
The path integral approach to quantum mechanics requires a substantial generalisation to describe the dynamics of systems confined to bounded domains. Non-local boundary conditions can be introduced in Feynman's approach by means of…
Classical intermolecular potentials typically require an extensive parametrization procedure for any new compound considered. To do away with prior parametrization, we propose a combination of physics-based potentials with machine learning…
A general variational approach for computing the rovibrational dynamics of polyatomic molecules in the presence of external electric fields is presented. Highly accurate, full-dimensional variational calculations provide a basis of…
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…
This work is motivated by the frequent occurrence of boundary value problems with various boundary conditions in the modeling of some problems in engineering and physical science. Here we propose a new technique to force the positive…
Molecular Dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size…
We introduce and analyze a system of two coupled partial differential equations with external noise. The equations are constructed to model transitions of monovalent metallic nanowires with non-axisymmetric intermediate or end states, but…
We investigate the dynamics of a charged particle confined to move on a toroidal helix while being driven by an external time-dependent electric field. The underlying phase space is analyzed for linearly and circularly polarized fields. For…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
We solve the Schr\"odinger equation with a position-dependent mass (PDM) charged particle interacted via the superposition of the Morse and Coulomb potentials and exposed to external magnetic and Aharonov-Bohm (AB) flux fields. The…
We solve a Kolmogorov-type hypoelliptic parabolic partial differential equation with a "side" boundary condition (in the direction of the weak H\"ormander condition). We construct an approximate boundary potential which captures the effect…
In this paper, we propose two approaches to apply boundary conditions for bond-based peridynamic models. There has been in recent years a renewed interest in the class of so-called non-local models, which include peridynamic models, for the…
The electrostatic potential in the neighborhood of a biomolecule can be computed thanks to the non-linear divergence-form elliptic Poisson-Boltzmann PDE. Dedicated Monte-Carlo methods have been developed to solve its linearized version (see…
We present a theoretical model of spin transitions in stacks of molecular layers. Our model captures the already established physics of these systems (thermal hysteretic transitions and crossovers) and suggests a way towards in situ control…
Ehrenfest and Car-Parrinello molecular dynamics are computational alternatives to approximate Born-Oppenheimer molecular dynamics without solving the electron eigenvalue problem at each time-step. A non-trivial issue is to choose the…
We present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab-initio simulations. Depending on the system a gain in efficiency of one to two orders of…
Based on a novel concept of multiplicative multiscale decomposition, we have derived a multiscale micromorphic molecular dynamics (MMMD)to extent the (Andersen)-Parrinello-Rahman molecular dynamics to mesoscale and macroscale. The…
We discuss the mechanism by which the inclusion of multielectron polarization improves the solution of the time-dependent Schr\"{o}dinger equation (TDSE) for the oriented CO molecule in a strong external laser pulse within the…