Related papers: Thermodynamic Integration for Dynamically Unstable…
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…
Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationally intensive problems such as the simulation of biomolecules, we propose to average over…
Thermoacoustic instabilities observed in turbulent combustion systems have disastrous consequences and are notoriously challenging to model, predict and control. Here, we introduce a mean-field model of thermoacoustic transitions, where the…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
We present a new formulation of the correlated electron-ion dynamics (CEID) scheme, which systematically improves Ehrenfest dynamics by including quantum fluctuations around the mean-field atomic trajectories. We show that the method can…
We extend the ab initio molecular dynamics (AIMD) method based on density functional theory to the nonequilibrium situation where an electronic current is present in the electronic system. The dynamics is treated using the semi-classical…
We develop a stochastic path-integral approach for predicting the superconducting transition temperatures of anharmonic solids. By defining generalized Bloch basis, we generalize the formalism of the stochastic path-integral approach, which…
Thermodynamic and flash equilibrium calculations are the cornerstones of simulation process calculations. The iterative approach, a widely used nonlinear problem-solving technique, relies on derivative calculations throughout the procedure…
We perform nonadiabatic simulations of warm dense aluminum based on the electron-force field (EFF) variant of wave-packet molecular dynamics. Comparison of the static ion-ion structure factor with density functional theory (DFT) is used to…
We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-time Transition-State Theory (TST) limit is identical to…
While there are several methods, e.g., anharmonic lattice dynamics and normal mode decomposition, to compute the modal lattice vibrational information in perfect crystals, the modal information of vibrations, e.g., vibrational relaxation…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
We investigate thermodynamic properties and instability conditions in intermediate energy heavy ion reactions. We define locally thermodynamic variables, i.e. density, pressure and temperature, directly from the phase space distribution of…
The usual formulation of thermodynamics is based on the additivity of macroscopic systems. However, there are numerous examples of macroscopic systems that are not additive, due to the long-range character of the interaction among the…
We present a new technique which allows the fully {\em ab initio} calculation of the chemical potential of a substitutional impurity in a high-temperature crystal, including harmonic and anharmonic lattice vibrations. The technique uses the…
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…
Fast prediction of the synthesizability conditions of materials remains challenging, even assuming synthesis under thermodynamic equilibrium. Approaches solely based on convex stability hulls neglect finite-temperature effects, while…
An innovative method is developed for accurate determination of thermodynamic properties as a function of temperature by revisiting the density functional theory (DFT) based quasiharmonic approach (QHA). The present methodology individually…
Solid-state cooling based on i-caloric effects may be an alternative to conventional vapor-compression refrigeration systems. The adiabatic temperature change ($\Delta T_{S}$) is one of the parameters that characterize the i-caloric…
Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT, atomic energies and electron densities in molecules are…