相关论文: Second generation wave-function thermostat for ab-…
The population dynamics of molecules, cells, and organisms are governed by a number of unknown forces. In the last decade, population dynamics have predominantly been modeled with Wasserstein gradient flows. However, since gradient flows…
Establishing a description for confinement is not something simple. In order to try to understand a little about this phenomenon, we will explore the thermodynamics of models that try to describe it in terms of propagators with violation of…
We study dynamics of an artificial two-level atom in an open 1D space by measuring evolution of its coherent and incoherent emission. States of the atom -- a superconducting flux qubit coupled to a transmission line -- are fully controlled…
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electronic structure calculations. The development of quantum…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
It is proved that the class of stable interatomic potentials admits an exact representation in the form of a finite or infinite superposition of Yukawa potentials. An auxiliary scalar field is introduced to describe the dynamics of a system…
The context of the present paper is stochastic thermodynamics - an approach to nonequilibrium thermodynamics rooted within the broader framework of stochastic control. In contrast to the classical paradigm of Carnot engines, we herein…
Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett., ${\bf 100}$, 123004 (2008)] is formulated for general Hohenberg-Kohn density functional theory and compared to the extended Lagrangian framework of first principles…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
A class of Brownian dynamics algorithms for stochastic reaction-diffusion models which include reversible bimolecular reactions is presented and analyzed. The method is a generalization of the $\lambda$--$\newrho$ model for irreversible…
We present a novel theoretical formulation for performing quantum dynamics in terms of moments within the single-particle description. By expressing the quantum dynamics in terms of increasing orders of moments, instead of single-particle…
We develop an effective low-energy, long-wavelength theory of a bulk supersolid--a putative phase of matter with simultaneous crystallinity and Bose condensation. Using conservation laws and general symmetry arguments we derive an effective…
We propose an embedding of standard active particle models in terms of two-temperature processes. One temperature refers to an ambient thermal bath, and the other temperature effectively describes ``hot spots,'' i.e., systems with few…
Novel physical mechanism is proposed for explanation of temperature-independent transition reactions in molecular systems. The mechanism becomes effective in the case of conformation transitions between quasi-isoenergetic molecular states.…
We describe a novel coarse-grained simulation method for modelling the dynamics of globular macromolecules, such as proteins. The macromolecule is treated as a continuum that is subject to thermal fluctuations. The model includes a…
Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions…
Descriptions of molecular systems usually refer to two distinct theoretical frameworks. On the one hand the quantum pure state, i.e. the wavefunction, of an isolated system which is determined to calculate molecular properties and to…
According to classical Boltzmannian thermodynamics, the efficiency of a cyclic machine is strictly lower than one. Such a result is a straightforward consequence of the second principle of thermodynamics. Recent advances in the study of the…
We investigate corrector estimates for the solutions of a thermoelasticity problem posed in a highly heterogeneous two-phase medium and its corresponding two-scale thermoelasticity model which was derived in an earlier paper by two-scale…
There is an ever-growing need for predictive models for the elasto-viscoplastic deformation of solids. Our goal in this paper is to incorporate recently developed out-of-equilibrium statistical concepts into a thermodynamically consistent,…