相关论文: Path-integral molecular dynamics simulation of 3C-…
We propose a model for the description of strongly interacting quarks and gluon quasiparticles at $T=(1-3)T_c$, as a classical and nonrelativistic colored Coulomb gas. The sign and strength of the inter-particle interactions are fixed by…
Non-covalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However, accurately capturing these interactions is a complex quantum many-body problem,…
The equation of state of symmetric nuclear matter is addressed starting both from a realistic interaction derived from nucleon-nucleon scattering processes and from a low-momentum effective potential. The approach is based on finite…
We describe a finite inhomogeneous three dimensional system of classical particles which interact through short and (or) long range interactions by means of a simple analytic spin model. The thermodynamic properties of the system are worked…
By classical and path-integral molecular dynamics simulations, we study the pressure-temperature ($P$-$T$) phase diagram of LaH$_{10}$ to clarify the impact of temperature and atomic zero-point motions. We calculate the XRD pattern and…
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…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
We theoretically study the nonequilibrium thermoelectric transport properties of a strongly-correlated molecule (or quantum dot) embedded in a tunnel junction. Assuming that the coupling of the molecule to the contacts is asymmetric, we…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
Interaction non-additivity in the chemical context means that binding of certain atom to a reference atom cannot be fully predicted from the interactions of these two atoms with other atoms. This constitutes one of key phenomena determining…
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting…
We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene and fulvene. We attempt to provide benchmarks of the SQC…
This study employs advanced phase-field modeling to investigate Si-based qubit MOSFETs, integrating electrostatics and quantum mechanical effects. We adopt a comprehensive modeling approach, utilizing full-wave treatment of the Schrodinger…
A classical dynamical model that treats break-up stochastically is presented for low energy reactions of weakly-bound nuclei. The three-dimensional model allows a consistent calculation of breakup, incomplete and complete fusion cross…
The three-body dynamics of the ionization of the atomic hydrogen by 30 keV antiproton impact has been investigated by calculation of fully differential cross sections (FDCS) using the classical trajectory Monte Carlo (CTMC) method. The…
Time-resolved photoemission spectroscopy provides a unique and direct way to explore the real-time nonequilibrium dynamics of electrons and holes. The formal theory of the spectral function evolution requires inclusion of electronic…
Atomistic spin dynamics (ASD) is a standard tool to model the magnetization dynamics of a variety of materials. The fundamental dynamical model underlying ASD is entirely classical. In this paper, we present two approaches to effectively…
We introduce a general setup for the analog quantum simulation of the dynamics of open quantum systems based on semiconductor quantum dots electrically connected to a chain of quantum $RLC$ electronic circuits. The dots are chosen to be in…
The metal-insulator transition (MIT) in rare-earth nickelates exemplifies the intricate interplay between electronic correlations and lattice dynamics in quantum materials. This work focuses on SmNiO$_3$ as a prototypical system, employing…
We present calculations of free energy barriers and diffusivities as functions of temperature for the diffusion of hydrogen in bcc-Fe. This is a fully quantum mechanical approach since the total energy landscape is computed using a new self…