Related papers: A Bell-Evans-Polanyi principle for molecular dynam…
Topological band theory has transformed our understanding of crystalline materials by classifying the connectivity and crossings of electronic energy levels. Extending these concepts to molecular systems has therefore attracted significant…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
Microscopic theory of Brownian motion of a particle of mass $M$ in a bath of molecules of mass $m\ll M$ is considered beyond lowest order in the mass ratio $m/M$. The corresponding Langevin equation contains nonlinear corrections to the…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Through an appropriate election of the molecular orbital basis, we show analytically that the molecular dissociation occurring in a Heyrovsky reaction can be interpreted as a Quantum Dynamical Phase Transition, i.e., an analytical…
We establish a theoretical framework for exploring the quantum dynamics of finite ultracold bosonic ensembles based on the Born-Bogoliubov-Green-Kirkwood-Yvon (BBGKY) hierarchy of equations of motion for few-particle reduced density…
The proposal that the interaction between a macroscopic body and its environment plays a crucial role in producing the correct classical limit in the Bohm interpretation of quantum mechanics is investigated, in the context of a model of…
We present a generalization of Jarzynski's Equality, applicable to quantum systems, relating discretized mechanical work and free-energy changes. The theory is based on a step-wise pulling protocol. We find that work distribution functions…
Optimization methods have been broadly applied to two classes of objects viz. (i) modeling and description of data and (ii) the determination of the stationary points of functions. Here, a theoretical basis is developed that optimizes an…
The minimum energy path (MEP) is the most probable transition path that connects two equilibrium states of a potential energy landscape. It has been widely used to study transition mechanisms as well as transition rates in the fields of…
A plausible mechanism of self-regulation in technological chains of the kind wherein input resources are converted into common final product through sequences of processing links having uniform kinetic properties is discussed. A bottleneck…
We introduce a scheme for deriving an optimally-parametrised Langevin dynamics of few collective variables from data generated in molecular dynamics simulations. The drift and the position-dependent diffusion profiles governing the Langevin…
Molecular dynamics (MD) is a widely-used tool for simulating the molecular and materials properties. It is a common wisdom that molecular dynamics simulations should obey physical laws and, hence, lots of effort is put into ensuring that…
To describe non-equilibrium transport processes in a quantum device with infinite baths, we propose to formulate the problems as a reduced-order problem. Starting with the Liouville-von Neumann equation for the density-matrix, the…
Particles of low velocity, travelling without dissipation in a superfluid, can interact and emit sound when they collide. We propose a minimal model in which the equations of motion of the particles, including a short-range repulsive force,…
Microorganisms often perform chemotaxis, (i.e., sensing and moving toward a region with a higher concentration of an attractive chemical) by changing the rate of tumbling for random walk. We studied several models with internal adaptive…
Reduced equations that describe low-frequency plasma dynamics play an important role in our understanding of plasma behavior over long time scales. One of the oldest paradigms for reduced plasma dynamics involves the ponderomotive…
Understanding the organization of reaction fluxes in cellular metabolism from the stoichiometry and the topology of the underlying biochemical network is a central issue in systems biology. In this task, it is important to devise reasonable…
Two different solutions of the linearized Vlasov equation for finite systems, characterized by fixed and moving-surface boundary conditions, are discussed in a unified perspective. A condition determining the eigenfrequencies of collective…