Related papers: Quantum effects in structural and elastic properti…
We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…
The effect of pressure on structural and thermodynamic properties of ice Ih has been studied by means of path-integral molecular dynamics simulations at temperatures between 50 and 300 K. Interatomic interactions were modeled by using the…
This study presents a unified description of the thermodynamics of ideal quantum gases under nanoscale confinement using a Quantum Phase Space (QPS) formalism. We show that the statistical momentum variances B_ll capture quantum degeneracy:…
A thermal model of kinetic friction is assigned to a classical loaded particle moving on a fluctuating smooth surface. A sinusoidal wave resembles surface fluctuations with a relaxation time. The Hamiltonian is approximated to the mean…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
Quantum effects on the atom delocalization in amorphous silicon have been studied by path-integral Monte Carlo simulations from 30 to 800 K. The quantum delocalization is appreciable vs. topological disorder, as seen from structural…
The quantum entanglement phenomenon was demonstrated to operate on a bipartite entangled system composed of two single layers of graphene embedded in an electrolytic medium (which did not permit the transport of electrons) and subjected to…
This article is a continuation of our previous studies of the frictional anisotropy of metal nanoparticles on the surface of a graphene substrate for other temperature conditions. The friction force acting on palladium nanoparticles on a…
We report the effects of reducing surface asperity size at the nanometer scale on metallic surfaces by plasma-assisted surface modification processes using simulations and experiments. Molecular dynamics (MD) simulations were conducted by…
Nuclear quantum effects (NQEs) on the structures and transport properties of dense liquid hydrogen at densities of 10-100 g/cm3 and temperatures of 0.1-1 eV are fully assessed using \textit{ab initio} path-integral molecular dynamics…
Various condensed phases of water, spanning from the liquid state to multiple ice phases, have been systematically investigated under extreme conditions of pressure and temperature to delineate their stability boundaries. This study focuses…
We study the electronic and magnetic properties of multilayer quantum dots (MQDs) of graphite in the nearest-neighbor approximation of tight-binding model. We calculate the electronic density of states and orbital susceptibility of the…
Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and…
The formation of metallic nanofilaments bridging two electrodes across an insulator is a mechanism for resistive switching. Examples of such phenomena include atomic synapses, which constitute a distinct class of memristive devices whose…
Thermodynamic properties of graphene bilayers are studied by path-integral molecular dynamics (PIMD) simulations, considering quantization of vibrational modes and anharmonic effects. Bilayer graphene has been studied at temperatures…
Quantum effects in material systems are often pronounced at low energies and become insignificant at high temperatures. We find that, perhaps counterintuitively, certain quantum effects may follow the opposite route and become sharp when…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
In this Letter, we analyze the quantum dynamics of the perceptron model: a particle is constrained on a $N$-dimensional sphere, with $N\to \infty$, and subjected to a set of randomly placed hard-wall potentials. This model has several…
We study the structural and thermodynamic properties of bilayer graphene, a prototype two-layer membrane, by means of Monte Carlo simulations based on the empirical bond order potential LCBOPII. We present the temperature dependence of…