相关论文: The Tersoff potential for extreme environment
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
Topological insulators are states of matter distinguished by the presence of symmetry protected metallic boundary states. These edge modes have been characterised in terms of transport and spectroscopic measurements, but a thermodynamic…
A recently proposed normalization condition for the imaginary part of the self-energy of an unstable particle is shown to lead to a closed expression for the field renormalization constant Z. In turn, the exact expression for Z is…
The screened ion potential in non-ideal dense quantum plasmas is investigated by invoking the Singwi-Tosi-Land-Sj\"olander approximation for the electronic local field correction at densities $r_s\lesssim 2$ and degeneracy parameters…
The present manuscript gives a theoretical description of the first-order phase transition in a cell fluid model with a modified Morse potential and additional repulsive interaction. In the framework of the grand canonical ensemble, the…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
Transport of a Brownian particle moving in a periodic potential is investigated in the presence of symmetric unbiased external force. The viscous medium is alternately in contact with the two heat reservoirs. We present the analytical…
We present an efficient and robust semi-analytical formulation to compute the electric potential due to arbitrary-located point electrodes in three-dimensional cylindrically stratified media, where the radial thickness and the medium…
Compressible flow varies from ideal-gas behavior at high pressures where molecular interactions become important. Density is described through a cubic equation of state while enthalpy and sound speed are functions of both temperature and…
We show that dressing polar molecules with a far-off-resonant optical field leads to new types of intermolecular potentials, which undergo a crossover from the inverse-power to oscillating behavior depending on the intermolecular distance,…
The ability to control the magnetic state provides a powerful means to tune the underlying band topology, enabling transitions between distinct electronic phases and the emergence of novel quantum phenomena. In this work, we address the…
Thermal corrections, including relativistic effects, for the positronium atom are discussed. The theoretical description of thermal corrections is carried out within the framework of relativistic quantum electrodynamics. As a result,…
Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…
Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…
A potential function is presented for describing a system of flexible H$_2$O molecules based on the single center multipole expansion (SCME) of the electrostatic interaction. The model, referred to as SCME/f, includes the variation of the…
The optimized effective potential equations for atoms have been solved by parameterizing the potential. The expansion is tailored to fulfill the known asymptotic behavior of the effective potential at both short and long distances. Both…
There is a growing use of neural network classifiers as unbinned, high-dimensional (and variable-dimensional) reweighting functions. To date, the focus has been on marginal reweighting, where a subset of features are used for reweighting…
The elastic scattering of the $^{16}$O+$^{28}$Si system has been analyzed with a modified potential within the framework of the optical model over a wide energy range in the laboratory system from 29.0 to 142.5 MeV. This system has been…
A dynamical process that takes a random time to complete, e.g., a chemical reaction, may either be accelerated or hindered due to resetting. Tuning system parameters such as temperature, viscosity or concentration, can invert the effect of…
The recent discovery of topological insulator (TI) offers new opportunities for the development of thermoelectrics, because many TIs (like Bi$_2$Te$_3$) are excellent thermoelectric (TE) materials. In this review, we will first describe the…