Related papers: The application of the M"obius inversion formula t…
The calculation of chemical potential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemical potential is calculated by periodically attempting to…
We present a Monte Carlo method for the direct evaluation of the difference between the free energies of two crystal structures. The method is built on a lattice-switch transformation that maps a configuration of one structure onto a…
We calculate single atom heating rates in a far detuned optical lattice, in connection with recent experiments. We first derive a master equation, including a realistic atomic internal structure and a quantum treatment of the atomic motion…
The discrete energy spectra of composite inverse power-law binding potentials of the form $V(r;\alpha,\beta,n)=-\alpha/r^2+\beta/r^n$ with $n>2$ are studied {\it analytically}. In particular, using a functional matching procedure for the…
The lattice fluid model of the system with short range and long range Coulomb interactions is suggested. In the framework of the collective variables method, the screening of the Coulomb interactions in the bulk is considered. It is shown…
We consider the prospects for quantum simulation of condensed matter models exhibiting strong electron-phonon coupling using a hybrid platform of trapped laser-cooled ions interacting with an ultracold atomic gas. This system naturally…
We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calculations include both core and valence electrons in order to…
We measure the conductivity of neutral fermions in a cubic optical lattice. Using in-situ fluorescence microscopy, we observe the alternating current resultant from a single-frequency uniform force applied by displacement of a weak harmonic…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
In the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic configurations with arbitrary composition and structure, with an accuracy often…
The quasi-nonlocal quasicontinuum method (QNL) is a consistent hybrid coupling method for atomistic and continuum models. Embedded atom models are empirical many-body potentials that are widely used for FCC metals such as copper and…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
The numerical computation of chemical potential in dense, non-homogeneous fluids is a key problem in the study of confined fluids thermodynamics. To this day several methods have been proposed, however there is still need for a robust…
It is shown that the Newton-Sabatier procedure for inverting the fixed-energy phase shifts for a potential is not an inversion method but a parameter-fitting procedure. Theoretically there is no guarantee that this procedure is applicable…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
We propose a scheme to implement quantum gates on any pair of trapped ions immersed in a large linear crystal, using interaction mediated by the transverse phonon modes. Compared with the conventional approaches based on the longitudinal…
We study the process of squeezing of an ensemble of cold atoms in a pulsed optical lattice. The problem is treated both classically and quantum-mechanically under various thermal conditions. We show that a dramatic compression of the atomic…
We present development of a genetic algorithm for fitting potential energy curves of diatomic molecules to experimental data. Our approach does not involve any functional form for fitting, which makes it a general fitting procedure. In…
This work extends the results of [Garde and Hyv\"onen, Math. Comp. 91:1925-1953] on series reversion for Calder\'on's problem to the case of realistic electrode measurements, with both the internal admittivity of the investigated body and…
Adaptive precision molecular dynamics simulations have developed along energy- and force-coupling approaches, which allow for a continuous transition between different particle descriptions or interaction potentials. Most approaches…