Related papers: Quantum effects in graphene monolayers: Path-integ…
The phase diagram of natural neon has been calculated for temperatures in the range 17-50 K and pressures between 0.01 and 2000 bar. The phase coexistence between solid, liquid, and gas phases has been determined by the calculation of the…
We investigate the melting phenomena of pristine, free-standing infinite and finite size graphene sheets via molecular dynamics simulation using AIREBO potential as implemented in the LAMMPS package. In our simulations, the temperature of…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…
It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…
Examination of thermal expansion of two-dimensional (2D) nanomaterials is a challenging theoretical task with either ab-initio or classical molecular dynamics simulations. In this regard, while ab-initio molecular dynamics (AIMD)…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
We study the quantum Hall effect in a monolayer graphene by using an approach based on thermodynamical properties. This can be done by considering a system of Dirac particles in an electromagnetic field and taking into account of the edges…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
Molecular hydrogen in the bulk of graphite has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of H_2 molecules adsorbed between graphite layers were analyzed in the temperature range from 300 to…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
We explore quantum-thermodynamic effects in a phosphorous (P)-doped graphene monolayer subjected to biaxial tensile strain. Introducing substitutional P atoms in the graphene lattice generates a tunable spin magnetic moment controlled by…
Thermal ripples of graphene are well understood at room temperature, but their quantum counterparts at low temperatures are still in need of a realistic quantitative description. Here we present atomistic path-integral Monte Carlo…
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electronic structure calculations. The development of quantum…
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…
A quantum molecular model for fermions is investigated which works with antisymmetrized many-body states composed of localized single-particle wave packets. The application to the description of atomic nuclei and collisions between them…
The recent advancement of quantum computer hardware offers the potential to simulate quantum many-body systems beyond the capability of its classical counterparts. However, most current works focus on simulating the ground-state properties…
Effects of nuclear dynamics on the energetics of polythiophene relevant for the performance of organic solar cells are studied for the first time. Nuclear motions change the expectation values of frontier orbital energies and the band gap…
An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD) [J. Chem.…
We investigate the in-plane oscillations of the relaxed shape graphene due to externally applied tensile edge stress along both the armchair and zigzag directions. We show that the total elastic energy density is enhanced with temperature…
Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…