Related papers: Constant-temperature molecular-dynamics algorithms…
Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential.…
In the companion paper [Ingebrigtsen et al., arXiv:1012.3447] an algorithm was developed for tracing out a geodesic curve on the constant-potential-energy hypersurface. Here simulations of this NVU dynamics are compared to results for four…
In ab initio molecular dynamics simulations of real-world problems, the simple Verlet method is still widely used for integrating the equations of motion, while more efficient algorithms are routinely used in classical molecular dynamics.…
Simulations of nano- to micro-meter scale fluidic systems under thermal gradients require consistent mesoscopic methods accounting for both hydrodynamic interactions and proper transport of energy. One such method is dissipative particle…
Although the reverse non-equilibrium molecular dynamics (RNEMD) simulation method has been widely employed, the range of applicability is yet to be discussed. In this study, for the first time, we systematically examine the method against…
A method for the calculation of elastic constants in the NVT ensamble, using molecular dynamics (MD) simulation with a realistic many-body embedded-atom-model (EAM) potential, is studied in detail. It is shown that in such NVT MD…
A new computational method for finite-temperature properties of strongly correlated electrons is proposed by extending the variational Monte Carlo method originally developed for the ground state. The method is based on the path integral in…
A new methodology is developed to integrate numerically the equations of motion for classical many-body systems in molecular dynamics simulations. Its distinguishable feature is the possibility to preserve, independently on the size of the…
We present a methodology to simulate the quantum thermodynamics of thermal machines which are built from an interacting working medium in contact with fermionic reservoirs at fixed temperature and chemical potential. Our method works at…
The physical behavior of glass-forming liquids presents complex features of both dynamic and thermodynamic nature. Some studies indicate the presence of thermodynamic anomalies and of crossovers in the dynamic properties, but their origin…
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method uses a variational principle [Valsson and Parrinello, Phys. Rev.…
Experiments are starting to probe collisions and chemical reactions between atoms and molecules at ultra-low temperatures. We have developed a new theoretical procedure for studying these collisions using the R-matrix method. Here this…
Descent extensions of the soft-wall model are used to accommodate two variants of Regge trajectories of vector meson excitations. At non-zero temperatures, various options for either sequential or instantaneous disappearance of vector…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
The code HARM\_COOL, a conservative scheme for relativistic magnetohydrodynamics, is being developed in our group and works with a tabulated equation of state of dense matter. This EOS can be chosen and used during dynamical simulation,…
New explicit velocity- and position-Verlet-like algorithms of the second order are proposed to integrate the equations of motion in many-body systems. The algorithms are derived on the basis of an extended decomposition scheme at the…
We present our ongoing work aimed at accelerating a particle-resolved direct numerical simulation model designed to study aerosol-cloud-turbulence interactions. The dynamical model consists of two main components - a set of fluid dynamics…
We reveal an interplay between temperature and radical concentration necessary to establish thermal mixing (TM) as an efficient dynamic nuclear polarization (DNP) mechanism. We conducted DNP experiments by hyperpolarizing widely used DNP…
Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…
Machine learning imitates the basic features of biological neural networks to efficiently perform tasks such as pattern recognition. This has been mostly achieved at a software level, and a strong effort is currently being made to mimic…