Related papers: Molecular Dynamics Simulations of Temperature Equi…
Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…
The predictive electrolyte model COSMO-RS-ES is refined to improve the description of systems at 25{\deg}C in which strong ion pairing is expected due to a low static permittivity of the liquid phase. Furthermore, the short-range ion energy…
Accurate prediction of electron temperature ($T_{\rm e}$) in non-equilibrium {plasma} flows is critical, yet hampered by inadequate models for electron heating from vibrationally excited states. Prior models often relied on ad-hoc scaling…
The low-temperature (up to about 100K) collisional (de)excitation cross sections are computed using the full coupled-channel (CC) quantum dynamics for both Li$_2$ and Li$_2^+$ molecular targets in collision with $^4$He. The interaction…
At the present paper we have computed non-ergodicity paramater from Molecular Dynamics (MD) Simulation data after the mode-coupling theory (MCT) for a glass transition. MCT of dense liquids marks the dynamic glass-transition through a…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
We introduce a method that ensures efficient computation of one-dimensional quantum systems with long-range interactions across all temperatures. Our algorithm operates within a quasi-polynomial runtime for inverse temperatures up to…
Equilibrium constants for Hydrogen and Helium isotopes as a function of density and temperature are measured in the framework of the study made by Qin et al. [Qin L et al 2012 Phys. Rev. Lett. 108 172701]. We review and comment on all…
We simulate high-pressure hydrogen in its liquid phase close to molecular dissociation using a machine-learned interatomic potential. The model is trained with density functional theory (DFT) forces and energies, with the…
The problem of successfully simulating ionic fluids at low temperature and low density states is well known in the simulation literature: using conventional methods, the system is not able to equilibrate rapidly due to the presence of…
In the replica-exchange molecular dynamics method, where constant-temperature molecular dynamics simulations are performed in each replica, one usually rescales the momentum of each particle after replica exchange. This rescaling method had…
We use molecular dynamics computer simulations to investigate a critical temperature T_c for a dynamical glass transition as proposed by the mode-coupling theory (MCT) of dense liquids in a glass forming Ni_{0.8}Zr_{0.2}-system. The…
We study nonideal mixing effects in the regime of warm dense matter (WDM) by computing the shock Hugoniot curves of BN, MgO, and MgSiO_3. First, we derive these curves from the equations of state (EOS) of the fully interacting systems,…
Equations of motion are derived for the normal and the anomalous single-electron density matrices of a Fermi liquid using a time dependent finite temperature generalized coherent state (GCS) variational ansatz for the many-body density…
We develop analytic approximations of thermodynamic functions of fully ionized nonideal electron-ion plasma mixtures. In the regime of strong Coulomb coupling, we use our previously developed analytic approximations for the free energy of…
The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper our aim is to establish whether the recently proposed TIP4P/2005 model is capable…
Simulating warm dense matter that undergoes a wide range of temperatures and densities is challenging. Predictive theoretical models, such as quantum-mechanics-based first-principles molecular dynamics (FPMD), require a huge amount of…
We use the full-density matrix (FDM) numerical renormalization group (NRG) method to calculate the equilibrium dynamical correlation function $C(\omega)$ of the spin operator $\sigma_z$ at finite temperature for the sub-Ohmic spin-boson…
We present a model for the rate of temperature relaxation between electrons and ions in plasmas. The model includes self-consistently the effects of particle screening, electron degeneracy and correlations between electrons and ions. We…
We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are build on our previously developed…