Related papers: New angles on standard force fields: towards a gen…
We suggest simple model of image formation in atomic force microscope (AFM) taking into account contact deformations of probe and sample during scanning. The model explains the possibility of AFM visualization of regular atomic or molecular…
Multipole representation is proposed for the anisotropic Coulomb interactions in solids. Any local interactions can be expressed as the product of two multipole operators, and the interaction parameters are systematically classified based…
A much-needed solution for the efficient modeling of strong coupling between matter and optical cavity modes is offered by mean-field mixed quantum--classical dynamics, where a classical cavity field interacts self-consistently with quantum…
Based on the mean-field approximation and the phase space analysis, we study the dynamics of an atom-molecule conversion system subject to particle loss. Starting from the many-body dynamics described by a master equation, an effective…
Classical molecular dynamics (MD) simulations enable modeling of materials and examination of microscopic details that are not accessible experimentally. The predictive capability of MD relies on the force field (FF) used to describe…
An economic modeling approach for cavity quantum electrodynamics is provided by mean-field dynamics, wherein the optical field is described classically while a self-consistent interaction with quantum emitters is incorporated through the…
Directional solidification of water-based solutions has emerged as a versatile technique for templating hierarchical porous materials. However, the underlying mechanisms of pattern formation remain incompletely understood. In this work, we…
Level density $\rho$ is derived for a finite system with strongly interacting nucleons at a given energy E, neutron N and proton Z particle numbers, projection of the angular momentum M, and other integrals of motion, within the…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
Electromagnetic metasurface design based on far-field constraints without the complete knowledge of the fields on both sides of the metasurface is typically a time consuming and iterative process, which relies heavily on heuristics and ad…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
Fast and accurate molecular force field (FF) parameterization is still an unsolved problem. Accurate FFs are not generally available for all molecules, like novel druglike molecules. While methods based on quantum mechanics (QM) exist to…
Ab initio simulations of a range of interferometric experiments are used to identify a strong dependence on multiphoton phase shifts in above-threshold ionization. A simple rule of thumb for interaction phase shifts is derived to explain…
We present a generic transfer matrix approach for the description of the interaction of atoms possessing multiple ground state and excited state sublevels with light fields. This model allows us to treat multi-level atoms as classical…
Macroscopic models of nucleation provide powerful tools for understanding activated phase transition processes. These models do not provide atomistic insights and can thus sometime lack material-specific descriptions. Here we provide a…
Most atomic nuclei exhibit ellipsoidal shapes characterized by quadrupole deformation $\beta_2$ and triaxiality $\gamma$, and sometimes even a pear-like octupole deformation $\beta_3$. The STAR experiment introduced a new…
A Self Consistent Field Theory description of equilibrium, but non uniform, configurations adopted by semi flexible liquid crystal molecules is presented. Two cases are considered, isotropic-nematic phase boundaries, and topological defects…
In magnetized plasma, the magnetic field confines particles around field lines. The ratio between the intensity of the parallel and perpendicular viscosity or heat conduction may reach the order of $10^{12}$. When the magnetic fields have…
Understanding nucleation from aqueous solutions is of fundamental importance in a multitude of fields, ranging from materials science to biophysics. The complex solvent-mediated interactions in aqueous solutions hamper the development of a…
The influence of uniaxial single-ion anisotropy -DSz^2 on the magnetic and thermal properties of Heisenberg antiferromagnets (AFMs) is investigated. The uniaxial anisotropy is treated exactly and the Heisenberg interactions are treated…