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The histogram reweighting technique, widely used to analyze Monte Carlo data, is shown to be applicable to dynamic properties obtained from Molecular Dynamics simulations. The theory presented here is based on the fact that the correlation…
A method for simulation of elastoplastic solids in multibody systems with nonsmooth and multidomain dynamics is developed. The solid is discretised into pseudo-particles using the meshfree moving least squares method. The particles carry…
Hybrid particle-field molecular dynamics combines standard molecular potentials with density-field models into a computationally efficient methodology that is well-adapted for the study of mesoscale soft matter systems. Here, we introduce a…
Surprisingly, there exists a quantum flux-side time-correlation function which has a non-zero short-time (t->0+) limit, and thus yields a rigorous quantum generalization of classical transition-state theory (TST). In this Part I of two…
In Part I [J. Chem. Phys. 138, 084108 (2013)] we derived a quantum transition-state theory by taking the t->0+ (short-time) limit of a new form of quantum flux-side time-correlation function containing a ring-polymer dividing surface. This…
This is our current research perspective on models providing insight into statistical mechanics. It is necessarily personal, emphasizing our own interest in simulation as it developed from the National Laboratories' work to the worldwide…
Topological phase transitions, which do not adhere to Landau's phenomenological model (i.e. a spontaneous symmetry breaking process and vanishing local order parameters) have been actively researched in condensed matter physics. Machine…
Biomolecular machines transduce between different forms of energy. These machines make directed progress and increase their speed by consuming free energy, typically in the form of nonequilibrium chemical concentrations. Machine dynamics…
The operation of a quantum heat engine in finite time generally faces a trade-off between efficiency and power. Using shortcuts to adiabaticity (STA), this trade off can be avoided to engineer thermal machines that operate at maximum…
We extend and successfully apply a recently proposed microstate nonequilibrium thermodynamics to study expansion/contraction processes. Here, the numbers of initial and final microstates are different so they cannot be connected by unique…
Incorporating computational fluid dynamics in the design process of jets, spacecraft, or gas turbine engines is often challenged by the required computational resources and simulation time, which depend on the chosen physics-based…
Modelling the sudden depressurisation of superheated liquids through nozzles is a challenge because the pressure drop causes rapid flash boiling of the liquid. The resulting jet usually demonstrates a wide range of structures, including…
The design of quantum control methods has been shown to greatly improve the performance of many evolving quantum technologies. To this end, the usage of adiabatic dynamics to drive quantum systems is seriously limited by the action of…
We present a procedure for enhanced sampling of molecular dynamics simulations through informed stochastic resetting. Many phenomena, such as protein folding and crystal nucleation, occur over time scales that are inaccessible in standard…
The RST model is augmented by the addition of a scalar field and a boundary term so that it is well-posed and local. Expressing the RST action in terms of the ADM formulation, the constraint structure can be analysed completely. It is shown…
Fast and accurate simulation of imaging through atmospheric turbulence is essential for developing turbulence mitigation algorithms. Recognizing the limitations of previous approaches, we introduce a new concept known as the phase-to-space…
The Differential Transformation (DT) method has demonstrated its potential in speeding up power system time-domain simulation by our previous work. This letter further derives DTs about a motor load model and proves that the nonlinear…
We show how thermodynamic properties of molecular models can be computed over a large, multidimensional parameter space by combining multistate reweighting analysis with a linear basis function approach. This approach reduces the…
Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential in this reduced space one is then able to sample efficiently…
We introduce the concept of stationary metastable states (SMS's) in the presence of another more stable state. The stationary nature allows us to study SMS's by using a restricted partition function formalism as advocated by Penrose and…