相关论文: Quantum effects in graphene monolayers: Path-integ…

This thesis uses Path Integrals and Green's Functions to study Gravity, Quantum Field Theory and Statistical Mechanics, particularly with respect to: finite temperature quantum systems of different spin in gravitational fields; finite…

A Spectral Neighbor Analysis (SNAP) machine learning interatomic potential (MLIP) has been developed for simulations of carbon at extreme pressures (up to 5 TPa) and temperatures (up to 20,000 K). This was achieved using a large database of…

The decay rate for a particle in a metastable cubic potential is investigated in the quantum regime by the Euclidean path integral method in semiclassical approximation. The imaginary time formalism allows one to monitor the system as a…

In this paper we study the dissipative effects and decoherence induced on a particle moving at constant speed in front of a dielectric plate in quantum vacuum, developing a Closed-Time-Path (CTP) integral formulation in order to account for…

We reveal the hydrogen isotope effect of three chemical reactions, i.e, the reflection, the absorption and the penetration ratios, by classical molecular dynamics simulation with a modified Brenner's reactive empirical bond order (REBO)…

Memory effects can lead to history-dependent behavior of a system, and they are ubiquitous in our daily life and have broad applications. Here we explore possibilities of generating memory effects in simple isolated quantum systems. By…

Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…

Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking with quantum…

Thermal and mechanical properties of two-dimensional nanomaterials are commonly studied by calculating force constants using the density functional theory (DFT) and classical molecular dynamics (MD) simulations. Although DFT simulations…

Graphene is of great scientific interest due to a variety of unique properties such as ballistic transport, spin selectivity, the quantum hall effect, and other quantum properties. Nanopatterning and atomic scale modifications of graphene…

The electromagnetic effect is studied on the short wavelength branch of the ion temperature gradient mode in the linear regime for the first time using a global gyrokinetic model. The short wavelength ion temperature gradient mode growth…

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 beam energy dependence of equilibration process and space-time characteristics of participant and spectator matter. For this, we simulated the semi-central collisions of $^{40}Ca+ ^{40}Ca$ at incident energies of 400, 600 and…

Recently, there has been much interest in simulating quantum field theory effects of matter and gauge fields. In a recent work [Phys. Rev. Lett. 107, 275301 (2011)] a method for simulating compact Quantum Electrodynamics (cQED) using…

DL_POLY Quantum 2.1 is introduced here as a highly modular, sustainable, and scalable general-purpose molecular dynamics (MD) simulation software for large-scale long-time MD simulations of condensed phase and interfacial systems with the…

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…

Based on the constituent quasiparticle model of the quark-gluon plasma (QGP), color quantum path-integral Monte-Carlo (PIMC) calculations of the thermodynamic properties of the QGP are performed. We extend our previous zero chemical…

Thermodynamic and transport properties of nuclear fireball created in the central region of heavy-ion collisions below 400 MeV/nucleon are investigated within the isospin-dependent quantum molecular dynamic (IQMD) model. These properties…

Atomistic simulations using an EAM potential are carried out to investigate the first stages of plasticity in aluminum slabs, in particular the effect of both temperature and step geometry on the nucleation of dislocations from surface…

In this paper, we explore (2+1)D quantum electrodynamics (QED) at finite density on a quantum computer, including two fermion flavors. Our method employs an efficient gauge-invariant ansatz together with a quantum circuit structure that…