Related papers: A Dipole Polarizable Potential for Reduced and Dop…
The current capacity of computers makes it possible to perform simulations of small systems with portable, explicit-solvent potentials achieving high degree of accuracy. However, simplified models must be employed to exploit the behaviour…
Long range dipolar effects in 1D systems either in free or inhomogeneous space are the basis of the state preparation protocol here proposed. Under the presence of an external time-dependent magnetic field, dipole-dipole interactions in the…
The non-relativistic static and dynamic dipole polarizabilities of hydrogen atom experiencing a cylindrical confinement are investigated. Two methods based on B-Splines are used for the computations of the energies and wavefunctions. The…
Application of Genetic Algorithm (GA) for determination of parameters of an analytical representation of diatomic molecule potential is presented. GA can be used for finding potential characteristics of an electronic energy state which can…
In this paper, we first derive a theoretical basis for spherical conformal parameterizations between a simply connected closed surface $\mathcal{S}$ and a unit sphere $\mathbb{S}^2$ by minimizing the Dirichlet energy on…
Dipolar interactions govern the structure and dynamics of many soft-matter systems, from molecular to colloids assemblies. When dipole moments are induced by an external field, mutual interactions lead to a many-body magnetization response…
A neuroevolution potential (NEP) for the ternary $\alpha$-Fe--C--H system was developed based on a database generated from spin-polarized density functional theory (DFT) calculations, achieving empirical potential efficiency with DFT…
Direct Preference Optimization (DPO) is a simple and efficient framework that has attracted substantial attention. However, it often struggles to meet its primary objectives -- increasing the generation probability of chosen responses while…
Modern multi-core systems have a large number of design parameters, most of which are discrete-valued, and this number is likely to keep increasing as chip complexity rises. Further, the accurate evaluation of a potential design choice is…
The rapid development of experimental techniques to produce ultracold alkali molecules opens the ways to manipulate them and to control their dynamics using external electric fields. A prerequisite quantity for such studies is the knowledge…
A number of simple pair interaction potentials of the carbon dioxide molecule are investigated and found to underestimate the magnitude of the second virial coefficient in the temperature interval 220 K to 448 K by up to 20%. Also the third…
We use numerical optimization to study the properties of (1) the class of one-dimensional potential energy functions and (2) systems of point charges in two-dimensions that yield the largest hyperpolarizabilities, which we find to be within…
In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We…
The electrical polarization switching on stoichiometric GaFeO$_{3}$ single crystal was measured, and a new model of atomic displacements responsible for the polarization reverse was proposed. The widely adapted mechanism of polarization…
Post-training alignment of diffusion models relies on simplified signals, such as scalar rewards or binary preferences. This limits alignment with complex human expertise, which is hierarchical and fine-grained. To address this, we first…
A molecular dynamics (MD) simulation is used to quantitatively analyze the induced membrane potential for an applied external field varied between 0.4 V/nm to 2.0 V/nm. The change in the electrostatic potential in the DPPC is directly…
In this letter, it is shown that the existing scaling theories for chemically doped transistors cannot be applied to the novel class of electrically doped 2D transistors and the concept of equivalent oxide thickness (EOT) is not applicable…
We present an improved version of the Stillinger--David polarization potential of the intermolecular interaction in water. A clear algorithm of construction of a function describing the oxygen-hydrogen interaction in water molecules is…
A new classical interaction potential for water simulations is presented. Water is modeled as a fully dissociable set of atoms with a point dipole, determined self-consistently, on every oxygen atom. The oxygen polarizability is not fixed…
We review the experimental knowledge on the dipole polarizability (DP) of nuclei and its relation to the neutron skin thickness and properties of the neutron-rich matter equation of state (EOS). The discussion focuses on recent experiments…