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

Quantum oscillations of metallic systems at low temperatures is one of the key rules to experimentally access their electronic properties, such as energy spectrum, scattering mechanisms, geometry of Fermi surface and many other features.…

A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…

The thermodynamic properties of nuclei are studied in a mean field model using a Skryme interaction. Properties of two component systems are investigated over the complete range of proton fraction from a system of pure neutrons to a system…

We present gyrokinetic simulations with the GENE code addressing the near-edge region of an L-mode plasma in the DIII-D tokamak. At radial position $\rho=0.80$, simulations with the ion temperature gradient increased by $40\%$ above the…

We demonstrate a new method of simulation of nonstationary quantum processes, considering the tunneling of two {\it interacting identical particles}, represented by wave packets. The used method of quantum molecular dynamics (WMD) is based…

Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…

This study describes computer simulations of carbonization and graphite formation, including the effects of hydrogen, nitrogen, oxygen, and sulfur. We introduce a novel technique to simulate carbonization, "Simulation of Thermal Emission of…

By making use of the generalized Landau level representation (GLLR) for the quasiparticle propagator, we study the effect of screening on the properties of the quantum Hall states with integer filling factors in graphene. The analysis is…

We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic system. By properly fitting the correlation function of the noise, one can vary the…

Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…

We study through a computer experiment, using the restricted path integral Monte Carlo method, a one-component fermion plasma on a sphere at finite, non-zero, temperature. We extract thermodynamic properties like the kinetic and internal…

We show that the centroid molecular dynamics (CMD) method provides a realistic way to calculate the thermal diffusivity $a=\lambda/\rho c_{\rm V}$ of a quantum mechanical liquid such as para-hydrogen. Once $a$ has been calculated, the…

Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQE) influence properties of these systems. In this work,…

Experimental investigations of the phase diagram of strongly interacting matter involve collisions of heavy ions at ultrarelativistic velocities. The medium created in such a collision is often of dimensions a few fermi, in particular in…

Physics students now have access to interactive molecular dynamics simulations that can model and animate the motions of hundreds of particles, such as noble gas atoms, that attract each other weakly at short distances but repel strongly…

The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…

Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…

We investigate the influence of quantum effects on the dielectric and piezoelectric properties of barium titanate in its (low-temperature) rhombohedral phase, and show the strongly anharmonic character of this system even at low…

Recently, Dammak and coworkers (H. Dammak, Y. Chalopin, M. Laroche, M. Hayoun, and J.J. Greffet. Quantumthermal bath for molecular dynamics simulation. Phys. Rev. Lett., 103:190601, 2009.) proposed that the quantum statistics of vibrations…

The building blocks of Nature, namely atoms and elementary particles, are described by quantum mechanics. This fundamental theory is the ground on which physicists have built their major mathematical models [1]. Today, the unique features…