Related papers: Testing the quasicentroid molecular dynamics metho…
Collisional and radiative dynamics of a plasma is exposed by so-called Collisional Radiative Models [1] that simplify the chemical kinetics by quasi-steady state assignment on certain types of particles. The assignment is conventionally…
Coarse-grained molecular dynamics (CGMD) is a technique developed as a concurrent multiscale model that couples conventional molecular dynamics (MD) to a more coarse-grained description of the periphery. The coarse-grained regions are…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
Plasmonics has attracted much attention not only because it has useful properties such as strong field enhancement, but also because it reveals the quantum nature of matter. To handle quantum plasmonics effects, ab initio packages or…
Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to model conductive electrodes at specified potential difference,…
We quantitatively analyze the dynamics of the quantum phase distribution associated with the reduced density matrix of a system, as the system evolves under the influence of its environment with an energy-preserving quantum nondemolition…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
We present a data-efficient, multiscale framework for predicting the density profiles of confined fluids at the nanoscale. While accurate density estimates require prohibitively long timescales that are inaccessible by ab initio molecular…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
In plasma edge simulations, the behavior of neutral particles is often described by a Boltzmann--BGK equation. Solving this kinetic equation and estimating the moments of its solution are essential tasks, typically carried out using Monte…
In this work, we propose an effective finite-range Gogny-type interaction that can be directly used in the quantum molecular dynamics (QMD) like model. Two methods for determining the parameters of the effective interaction are discussed.…
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a…
Conventional molecular dynamics (MD) simulation approaches, such as $\textit{ab initio}$ MD (AIMD) and empirical force field MD (EFFMD), face significant trade-offs between physical accuracy and computational efficiency. This work presents…
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…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
Semiclassical approximations for quantum dynamic simulations in complex chemical systems range from rigorously accurate methods that are computationally expensive to methods that exhibit near-classical scaling with system size but are…
Thermodynamic properties of a strongly coupled quark-gluon plasma (QGP) of constituent quasiparticles are studied by a color path-integral Monte Carlo simulations (CPIMC). For our simulations we have presented QGP partition function in the…
An exact real time quantum dynamics preaveraged over imaginary time path integral is formulated for general condensed phase equilibrium ensemble. This formulation results in the well-known centroid dynamics approach upon filtering of…
Quantum Chromodynamics (QCD), the gauge field theory of the Strong Interaction, has specific features, asymptotic freedom and confinement, which determine the behaviour of quarks and gluons in particle reactions at high and at low energy…
Non-Markovian quantum state diffusion (NMQSD) is a non-relativistic but otherwise exact theory which expresses the reduced density matrix of an arbitrary subsystem, interacting linearly with an uncoupled harmonic oscillator bath, as an…