Related papers: Equilibrium-nonequilibrium ring-polymer molecular …
We develop a novel method of replica-exchange molecular dynamics (REMD) simulation, mass-scaling REMD (MSREMD) method, which improves trajectory accuracy at high temperatures, and thereby contributes to numerical stability. In addition, the…
Using molecular dynamics simulations, we determine the linear and nonlinear viscoelastic properties of a model polymer melt in the unentangled regime. Several approaches are compared for the computation of linear moduli, including…
Nuclear magnetic resonance (NMR) spectroscopy provides detailed information pertaining to dynamic processes through line-shape changes, which have been traditionally limited to equilibrium conditions. However, there is a wealth of…
We discuss the design of state-of-the-art numerical methods for molecular dynamics, focusing on the demands of soft matter simulation, where the purposes include sampling and dynamics calculations both in and out of equilibrium. We discuss…
Out-of-equilibrium quantum many-body systems exhibit rapid correlation buildup that underlies many emerging phenomena. Exact wave-function methods to describe this scale exponentially with particle number; simpler mean-field approaches…
Ab-initio molecular dynamics (AIMD) is a powerful tool to simulate physical movements of molecules for investigating properties of materials. While AIMD is successful in some applications, circumventing its high computational costs is…
Nuclear quantum effects (NQEs) are often central to a predictive understanding of chemical reactions and rates. While their incorporation in gas-phase reactions is well established, studies involving condensed matter often neglect or…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
Mass-conserving reaction-diffusion (MCRD) systems are widely used to model phase separation and pattern formation in cell polarity, biomolecular condensates, and ecological systems. Numerical simulations and formal asymptotic analysis…
A hybrid approach to nonequilibrium dynamics of quantum impurity systems is presented. The numerical renormalization group serves as a means to generate a suitable low-energy Hamiltonian, allowing for an accurate evaluation of the real-time…
We derive general formulas for photon and dilepton production rates from an arbitrary non-equilibrated medium from first principles in quantum field theory. At lowest order in the electromagnetic coupling constant, these relate the rates to…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…
The Lindblad equation determines the time evolution of the density operator of open quantum systems. While valid for any system size, its use is, in practice, restricted to prototype/surrogate models with the aim of tackling specific…
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…
We devise an efficient scheme to determine vibrational properties from Path Integral Molecular Dynamics (PIMD) simulations. The method is based on zero-time Kubo-transformed correlation functions and captures the anharmonicity of the…
Using a real-time path integral approach we develop an algorithm to calculate multi-time correlation functions of open few-level quantum systems that is applicable to highly nonequilibrium dynamics. The calculational scheme fully keeps the…
The quantum thermal average plays a central role in describing the thermodynamic properties of a quantum system. Path integral molecular dynamics (PIMD) is a prevailing approach for computing quantum thermal averages by approximating the…
Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of Raman spectra are important because they elucidate the…