Related papers: Ab-initio molecular dynamics for high-pressure liq…
We report on the development of a test-particle based kinetic Monte Carlo code for large systems and its application to simulate matter in the continuum regime. Our code combines advantages of the Direct Simulation Monte Carlo and the…
We have used the variational and diffusion quantum Monte Carlo methods to calculate the energy, pair correlation function, static structure factor, and momentum density of the ground state of the two-dimensional homogeneous electron gas. We…
We use effective kinetic theory to study the pre-equilibrium dynamics in heavy-ion collisions. We describe the evolution of linearized energy perturbations on top of out-of-equilibrium background to the energy-momentum tensor at a time when…
Motivated by the increasingly more important role of ab initio molecular dynamics models in material simulations, this work focuses on the definition of local stress, when the forces are determined from quantum-mechanical descriptions. Two…
A Monte Carlo method for dynamics simulation of all-atom protein models is introduced, to reach long times not accessible to conventional molecular dynamics. The considered degrees of freedom are the dihedrals at C$_\alpha$-atoms. Two Monte…
Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also…
We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to…
We present a path-integral Monte Carlo study of dissociation in dense hydrogen ($1.75 \leq r_s \leq 2.2$, with $r_s$ the Wigner sphere radius). As temperature is lowered from $10^5$ to 5000 K, a molecular hydrogen gas forms spontaneously…
We present results of the application of the anisotropic hydrodynamics (aHydro) framework to (2+1)-dimensional boost invariant systems. The necessary aHydro dynamical equations are derived by taking moments of the Boltzmann equation using a…
We present results and discuss methods for computing the melting temperature of dense molecular hydrogen using a machine learned model trained on quantum Monte Carlo data. In this newly trained model, we emphasize the importance of accurate…
Path integral Monte Carlo with Green's function analysis allows the sampling of quantum mechanical properties of molecules at finite temperature. While a high-precision computation of the energy of the Born-Oppenheimer surface from path…
Computational chemistry at the atomic level has largely branched into two major fields, one based on quantum mechanics and the other on molecular mechanics using classical force fields. Because of high computational costs, quantum…
We present a first principles molecular dynamics approach that is based on time-reversible ex- tended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field…
The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
Monte Carlo simulations at constant pressure are performed to study coexistence and interfacial properties of the liquid-solid transition in hard spheres and in colloid-polymer mixtures. The latter system is described as a one-component…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
We present a comparative study of the rotational characteristics of various molecule-doped 4He clusters using quantum Monte Carlo techniques. The theoretical conclusions obtained from both zero and finite temperature Monte Carlo studies…
The standard approach for path integral Monte Carlo simulations of open quantum systems is extended as an efficient tool to monitor the time evolution of coherences (off-diagonal elements of the reduced density matrix) also for strong…
Full $NVT$ quantum statistics of the H$_3^+$ ion is simulated at low densities using the path integral Monte Carlo approach. For the first time, the molecular total energy, partition function, free energy, entropy and heat capacity are…