Related papers: Ab initio atom-atom potentials using CamCASP: Theo…
We describe and test an implicit solvent all-atom potential for simulations of protein folding and aggregation. The potential is developed through studies of structural and thermodynamic properties of 17 peptides with diverse secondary…
We present a program called potfit which generates an effective atomic interaction potential by matching it to a set of reference data computed in first-principles calculations. It thus allows to perform large-scale atomistic simulations of…
We report on the realization and characterisation of optical potentials for ultracold atoms using a superluminescent diode. The light emitted by this class of diodes is characterised by high spatial coherence but low temporal coherence. On…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…
Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…
We derive Casimir-Polder and van der Waals potentials of one or two atoms with diamagnetic properties in an arbitrary environment of magnetoelectric bodies. The calculations are based on macroscopic quantum electrodynamics and leading-order…
Recent experimental breakthroughs in trapping, cooling and controlling ultracold gases of polar molecules, magnetic and Rydberg atoms have paved the way toward the investigation of highly tunable quantum systems, where anisotropic,…
We propose a new approach to excite ion-pair states of ultracold dimers. The central idea is a two-step process where first long-range Rydberg molecules are formed by photoassociation, which are then driven by stimulated emission towards…
Machine learning interatomic potentials (MLIPs) have substantially advanced atomistic simulations in materials science and chemistry by balancing accuracy and computational efficiency. While leading MLIPs rely on representing atomic…
The versatility of quantum gas experiments greatly benefits from the ability to apply variable potentials. Here we describe a method which allows the preparation of potential structures for microcavity photons via spatially selective…
We introduce atomicrex, an open-source code for constructing interatomic potentials as well as more general types of atomic-scale models. Such effective models are required to simulate extended materials structures comprising many thousands…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
We evaluate the Casimir-Polder potential between two atoms in the presence of an infinite perfectly conducting plate and at nonzero temperature. In order to calculate the potential, we use a method based on equal-time spatial correlations…
This paper gives a systematic method for constructing an N-body potential, approximating the true potential, that accurately captures meso-scale behavior of the chemical or biological system using pairwise potentials coming from…
We revisit the topic of a dipolar condensate with the recently derived more rigorous pseudo-potential for dipole-dipole interaction [A. Derevianko, Phys. Rev. A {\bf 67}, 033607 (2003)]. Based on the highly successful variational technique,…
While recent advances have established efficient quantum algorithms for preparing Gibbs states of finite-dimensional systems, comparable complexity results for bosonic and other infinite-dimensional models remain unexplored. We introduce…
Atom-centered electric multipole moments can be extremely useful in chemistry as they enable the systematic mapping of a complex electrostatic problem to a simpler model. However, since they do not correspond to physical observables, there…
We discuss in detail properties of trapped atomic condensates with anisotropic dipole interactions. A practical procedure for constructing anisotropic low energy pseudo potentials is proposed and justified by the agreement with results of…
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…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…