Related papers: Emulating isomerization with two-dimensional Coulo…

The spatial suppression of order parameter fluctuations in a critical media produces Critical Casimir forces acting on confining surfaces. This scenario is realized in a critical binary mixture near the demixing transition point that…

We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of densities and temperatures spanned during…

The heat capacity and isomer distributions of the 38 atom Lennard-Jones cluster have been calculated in the canonical ensemble using parallel tempering Monte Carlo methods. A distinct region of temperature is identified that corresponds to…

Coulomb explosion imaging (CEI) is a powerful experimental technique that maps a molecule's geometric structure onto the momenta of ionic molecular fragments produced by rapid multiple ionization. Here, we apply CEI induced by pulses from…

Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of full shells. The original embedded atom method (EAM) was compared to the more…

We propose a quantum computation architecture of double-dot molecules, where the qubit is encoded in the molecule two-electron spin states. By arranging the two dots inside each molecule perpendicular to the qubit scaling line, the…

Preserving quantum coherence with the increase of a system's size and complexity is a major challenge. Molecules, with their diverse sizes and complexities and many degrees of freedom, are an excellent platform for studying the transition…

A mesoscopic system of a few particles exhibits behaviors that strongly differ from those of a macroscopic system. While in a macroscopic system phase transitions are universal, a change in the state of a mesoscopic system depends on its…

Four decades after Richard Feynman's famous remark, we have reached a stage at which nature can be simulated quantum mechanically. Quantum simulation is among the most promising applications of quantum computing. However, like many quantum…

This paper describes an algorithm for selecting parameter values (e.g. temperature values) at which to measure equilibrium properties with Parallel Tempering Monte Carlo simulation. Simple approaches to choosing parameter values can lead to…

Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…

Modern experiments with cold molecular ions have reached a high degree of complexity requiring frequent sample preparation, state initialization and protocol execution while demanding precise control over multiple devices and laser sources.…

We propose an algorithm for molecular dynamics or Monte Carlo simulations that uses an interpolation procedure to estimate potential energy values from energies and gradients evaluated previously at points of a simplicial mesh. We chose an…

This research demonstrates that Ising machines can effectively solve optimal elemental configuration searches in crystals, with Au-Cu alloys serving as an example. The energy function is derived using the cluster expansion method in the…

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…

Using the Lindemann criterion, we analyzed the quantum and thermal melting of electronic/excitonic crystals recently discovered in two-dimensional (2D) semiconductor moir\'e patterns. We show that the finite 2D screening of the atomically…

Coulomb interactions play an essential role in atomically-thin materials. On one hand, they are strong and long-ranged in layered systems due to the lack of environmental screening. On the other hand, they can be efficiently tuned by means…

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…

We calculate the zero temperature electrostatic properties of charged one and two dimensional arrays of rings, in the classical and quantum limits. Each ring is assumed to be an ideal ring of negligible width, with exactly one electron on…

In conventional molecular simulation, metastable structures often survive over considerable computational time, resulting in difficulties in simulating equilibrium states. In order to overcome this difficulty, here we propose a newly…