相关论文: Dimer Metadynamics
We introduce multistate metadynamics for automatic exploration of conical intersection seams between adiabatic Born-Oppenheimer potential energy surfaces in molecular systems. By choosing the energy gap between the electronic states as a…
We combine theoretical and experimental efforts to propose a method for studying energy fluctuations, in particular, to obtain the related bi-stochastic matrix of transition probabilities by means of simple measurements at the end of a…
Replica exchange (REX) is one of the most widely used enhanced sampling methodologies, yet its efficiency is limited by the requirement for a large number of intermediate temperature replicas. Here we present Generative Replica Exchange…
A novel electromagnetic energy squeezing mechanism is proposed based on the special properties of permeability-near-zero metamaterials. Nearly no energy stream can enter a conventional dielectric region positioned inside a…
We discuss multi-dimensional generalizations of multicanonical algorithm, simulated tempering, and replica-exchange method. We generalize the original potential energy function $E_0$ by adding any physical quantity $V$ of interest as a new…
Vitrimers are polymer networks that, thanks to covalent bond exchange, combine desirable properties of thermoplastic and thermosets, such as flowability and insolubility. For this reason, vitrimers are considered to be good candidates for a…
Uncovering new mechanisms for rectification of stochastic fluctuations has been a longstanding problem in non-equilibrium statistical mechanics. Here, using a model parity violating metamaterial that is allowed to interact with a bath of…
The thermodynamic properties of two-component Fermi gases with divergent scattering length is investigated and the transition temperature for the emergence of a stable dimeric gas is obtained by a simple theoretical model where the unique…
Many important quantities in quantum information science, such as entropy and entanglement, are non-linear functions of the density matrix and cannot be expressed as operator observables. Standard open-system approaches evolve only a single…
The computer simulation of many molecular processes is complicated by long time scales caused by rare transitions between long-lived states. Here, we propose a new approach to simulate such rare events, which combines transition path…
Path sampling approaches have become invaluable tools to explore the mechanisms and dynamics of so-called rare events that are characterized by transitions between metastable states separated by sizeable free energy barriers. Their…
Fermionic cold atoms in optical traps provide viable quantum simulators of correlation effects in electronic systems. For dressed Rydberg atoms in two-dimensional traps with out-of-plane dipole moments, a realistic model of the pairwise…
I give an overview of rare event simulation techniques to generate dynamical pathways across high free energy barriers. The methods on which I will concentrate are the reactive flux approach, transition path sampling, (replica-exchange)…
We consider conformation dynamics of a chain-like three-body bead-spring model, in which three point masses are connected in series by two springs and the conformation is defined by the bending angle between the two springs. Previous…
Itinerant ferromagnetism, i.e. spontaneous polarization of non-localized particles, is expected to occur for strong repulsive interactions in a spin-1/2 Fermi system. However, this state has proven notoriously hard to find experimentally,…
The Dirac exchange interaction is derived from recent quantum kinetic theory for collisionless plasmas. For this purpose, the kinetic equation is written in the semiclassical and long wavelength approximations. The validity of the model for…
Metadynamics is an established sampling method aimed at reconstructing the free-energy surface relative to a set of appropriately chosen collective variables. In standard metadynamics the free-energy surface is filled by the addition of…
In the replica-exchange molecular dynamics method, where constant-temperature molecular dynamics simulations are performed in each replica, one usually rescales the momentum of each particle after replica exchange. This rescaling method had…
The efficient resolution of Bayesian inverse problems remains challenging due to the high computational cost of traditional sampling methods. In this paper, we propose a novel framework that integrates Conditional Flow Matching (CFM) with a…
We discuss the transition strength between the disordered ground state and the basic low-lying triplet excitation for the Heisenberg chain with alternating exchange based on series expansions in the interdimer interaction up to tenth order.…