相关论文: Structural Feature in Dynamical Processes Accelera…
The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are…
Isomorphs are curves in the thermodynamic phase diagram of invariant excess entropy, structure, and dynamics, while pseudoisomorphs are curves of invariant structure and dynamics, but not of the excess entropy. The latter curves have been…
Direct access to transition state energies at low computational cost unlocks the possibility of accelerating catalyst discovery. We show that the top performing graph neural network potential trained on the OC20 dataset, a related but…
We study a one-dimensional quasiperiodic tight-binding model with simultaneous off-diagonal (hopping) and diagonal (onsite) modulations. Using the inverse participation ratio and the wave-packet centroid, we construct…
The random-phase approximation (RPA) as an approach for computing the electronic correlation energy is reviewed. After a brief account of its basic concept and historical development, the paper is devoted to the theoretical formulations of…
In this paper we investigate the relationship between the mixing times of the Glauber dynamics of a statistical mechanical system with its thermodynamic equilibrium structure. For this we consider the mean-field Blume-Capel model, one of…
There is a vast amount of literature concerning the appropriateness of various perturbation parameters for the standard quasi-steady state approximation in the Michaelis-Menten reaction mechanism, and also concerning the relevance of these…
We consider problems of dynamic viscoelasticity taking into account the coupling of elastic and thermal fields. Efficient approximate models are developed and computational results on thermomechanical behaviour of shape-memory-alloy…
Transition path sampling is a rare-event method that estimates state-to-state timecorrelation functions in many-body systems from samples of short trajectories. In this framework, it is proposed to bias the importance function using the…
Bridging functionalities in periodic mesoporous organosilicas (PMOs) enable new functionalities for a wide range of applications. Bridge cleavage is frequently observed during anneals required to form porous structures, yet the mechanism of…
Spontaneous structural rearrangements play a central role in the organization and function of complex biomolecular systems. In principle, physics-based computer simulations like Molecular Dynamics (MD) enable us to investigate these…
We develop a mean-field theory for the totally asymmetric simple exclusion process (TASEP) with open boundaries, in order to investigate the so-called dynamical transition. The latter phenomenon appears as a singularity in the relaxation…
This work is devoted to the investigation of the most probable transition time between metastable states for stochastic dynamical systems. Such a system is modeled by a stochastic differential equation with non-vanishing Brownian noise, and…
In equilibrium, the physical properties of matter are set by the interactions between the constituents. In contrast, the energy input of the individual components controls the behavior of synthetic or living active matter. Great progress…
This paper presents a state representation framework for Markov decision processes (MDPs) that can be learned solely from state trajectories, requiring neither reward signals nor the actions executed by the agent. We propose learning the…
We consider the asymmetric simple exclusion processes (ASEP) on a ring constrained to produce an atypically large flux, or an extreme activity. Using quantum free fermion techniques we find the time-dependent conditional transition…
We consider the application of Kramers theory to the microscopic calculation of rates of conformational transitions of macromolecules. The main difficulty in such an approach is to locate the transition state in a huge configuration space.…
Despite significant progress in static protein structure collection and prediction, the dynamic behavior of proteins, one of their most vital characteristics, has been largely overlooked in prior research. This oversight can be attributed…
Quantum Gibbs state sampling algorithms generally suffer from either scaling exponentially with system size or requiring specific knowledge of spectral properties \textit{a priori}. Also, these algorithms require a large overhead of bath or…
Adiabatic evolutions find widespread utility in applications to quantum state engineering, geometric quantum computation, and quantum simulation. Although offering robustness to experimental imperfections, adiabatic processes are…