Related papers: Ab initio atom-atom potentials using CamCASP: Theo…
The goal of the present work is to obtain accurate potential energy surfaces (PES) for high-dimensional molecular systems with a small number of ${\it ab}$ ${\it initio}$ calculations in a system-agnostic way. We use probabilistic modeling…
We show that the Casimir-Polder potential of a particle in an energy eigenstate at nonretarded distance from a well-conducting body of arbitrary shape is independent of the environment temperature. This is true even when the thermal photon…
Availability of affordable and widely applicable interatomic potentials is the key needed to unlock the riches of modern materials modelling. Artificial neural network based approaches for generating potentials are promising; however neural…
Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
We present an analytical many-body formalism for systems of spherical particles carrying arbitrary free charge distributions and interacting in a polarizable electrolyte solution, that we model within the linearized Poisson--Boltzmann…
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…
We investigate the use of invariant polynomials in the construction of data-driven interatomic potentials for material systems. The "atomic body-ordered permutation-invariant polynomials" (aPIPs) comprise a systematic basis and are…
We show how two level atoms can be used to build microscopic models for mirrors and beamsplitters. The mirrors can have arbitrary shape allowing closed cavities to be built. It is possible to build networks or mirrors and beamsplitters and…
We present an object-oriented Python library for computation of properties of highly-excited Rydberg states of alkali atoms. These include single-body effects such as dipole matrix elements, excited-state lifetimes (radiative and black-body…
Open many-body quantum systems have attracted renewed interest in the context of quantum information science and quantum transport with biological clusters and ultracold atomic gases. The physical relevance in many-particle bosonic systems…
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…
Large-scale computer simulations of chemical atoms are used in a wide range of applications, including batteries, drugs, and more. However, there is a problem with efficiency as it takes a long time due to the large amount of calculation.…
The motion of two attractively interacting atoms in an optical lattice is investigated in the presence of a scattering potential. The initial wavefunction can be prepared by using tightly bound exact two-particle eigenfunction for vanishing…
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…
Given that the physical properties of polymeric liquids extend on a wide range of lengthscales, it is computationally convenient to represent them by coarse-grained (CG) descriptions at various granularities to investigate local and global…
This article proposes a new way to construct computationally efficient `wrappers' around fine scale, microscopic, detailed descriptions of dynamical systems, such as molecular dynamics, to make predictions at the macroscale `continuum'…
We apply a recently developed optimization scheme to obtain effective potentials for alkali and alkaline-earth aluminosilicate glasses that contains lithium, sodium, potassium, or calcium as modifiers. As input data for the optimization, we…
A simple model for atom optical elements for Bose condensate of trapped, dilute alkali atomns is proposed and numerical simulations are presented to illustrate its characteristics. We demonstrate ways of focusing and splitting the…
The obtention of ultracold samples of dipolar molecules is a current challenge which requires an accurate knowledge of their electronic properties to guide the ongoing experiments. In this paper, we systematically investigate the ground…