Related papers: New angles on standard force fields: towards a gen…
Near-field force and energy exchange between two objects due to quantum electrodynamic fluctuations give rise to interesting phenomena such as Casimir and van der Waals forces, and thermal radiative transfer exceeding Planck's theory of…
The application of gate voltages in heavy metal/ferromagnet/Oxide multilayer stacks has been identified as one possible candidate to manipulate their anisotropy at will. However, this method has proven to show a wide variety of behaviours…
We study the contributions of off-resonant transitions to the dynamics of a system of N multilevel atoms sharing one excitation and interacting with the quantized vector electromagnetic field. The Rotating Wave Approximation significantly…
On the basis of macroscopic quantum electrodynamics and point-scattering techniques, we derive a closed expression for the Casimir-Polder force between a ground-state atom and a small magnetodielectric sphere in an arbitrary environment. In…
Within the framework of Einstein's General Relativity we study strange quark stars assuming an interacting equation-of-state. Taking into account the presence of anisotropies in a sphere made of ultra dense matter, we employ the formalism…
A continuum density-field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but…
We study the influence of surface anisotropy on the zero-temperature hysteretic properties of a small single-domain magnetic particle, and give an estimation of the anisotropy constant for which deviations from the Stoner-Wohlfarth model…
Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and molecular potential, to overcome the computational bottleneck of molecular dynamics simulation. Integrating both atomic force and energy in…
Entropy drives the phase behavior of colloids ranging from dense suspensions of hard spheres or rods to dilute suspensions of hard spheres and depletants. Entropic ordering of anisotropic shapes into complex crystals, liquid crystals, and…
We examine the anisotropic properties of the exchange stiffness constant, $\mathcal{A}$, for rare-earth permanent magnet, Nd$_2$Fe$_{14}$B, by connecting analyses with two different scales of length, i.e., Monte Carlo (MC) method with an…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
We benchmark three standard approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure…
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…
We report two fundamental inequalities in the Stoner-Wohlfarth model. Specifically, we investigate the theoretical limit for the initial magnetic susceptibility in a system described by the Stoner-Wohlfarth approach. We also find analytical…
We analize two anisotropic atom-atom models used to describe the crystalline alpha,beta and gamma phases of S8 crystals, the most stable compound of elemental sulfur in solid phases, at ambient pressure and T<=400 K. The calculations are…
Molecular dynamics (MD) simulates the time evolution of atomic systems governed by interatomic forces, and the fidelity of these simulations depends critically on the underlying force model. Classical force fields (CFFs) rely on fixed…
Macroscopic fields like electromagnetic, MHD, acoustic or gravitational waves are usually described by classical wave equations with possible additional damping terms and coherent sources. The aim of this paper is to develop a complete…
Non-resonant light interacting with diatomics via the polarizability anisotropy couples different rotational states and may lead to strong hybridization of the motion. The modification of shape resonances and low-energy scattering states…
This paper presents a proposal of a rather new type of effective interatomic interaction for molecular dynamics and similar applications. The model consists of atoms with prescribed geometric arrangement of active orbitals, represented by…
In this study, we apply, for the first time, the fully atomistic force field approach to modeling light-induced deformations of azo-polymers, thereby establishing a relationship between macroscopic parameters and the microscopic molecular…