相关论文: Accelerated sampling by infinite swapping of path …
The irreversible adsorption of polymers to a two-dimensional solid surface is studied. An operator formalism is introduced for chemisorption from a polydisperse solution of polymers which transforms the analysis of the adsorption process to…
The prominent collective character of long-range interacting quantum systems makes them promising candidates for quantum technological applications. Yet, lack of additivity overthrows the traditional picture for entanglement scaling and…
We consider the surface Stokes equation with Lagrange multiplier and approach it numerically. Using a Taylor-Hood surface finite element method, along with an appropriate estimate for the additional Lagrange multiplier, we derive a new…
This study focuses on solving the numerical challenges of imposing absorbing boundary conditions for dynamic simulations in the material point method (MPM). To attenuate elastic waves leaving the computational domain, the current work…
Strand displacement and tile assembly systems are designed to follow prescribed kinetic rules (i.e., exhibit a specific time-evolution). However, the expected behavior in the limit of infinite time--known as thermodynamic equilibrium--is…
Optimization tasks are crucial in statistical machine learning. Recently, there has been great interest in leveraging tools from dynamical systems to derive accelerated and robust optimization methods via suitable discretizations of…
Hamilton's equations of motion form a fundamental framework in various branches of physics, including astronomy, quantum mechanics, particle physics, and climate science. Classical numerical solvers are typically employed to compute the…
Symmetries represent a fundamental constraint for physical systems and relevant new phenomena often emerge as a consequence of their breaking. An important example is provided by space- and time-translational invariance in statistical…
This work develops a symplectic framework for quantum computing to be applied to classical Hamiltonian systems, exploiting the intrinsic geometric compatibility between unitary quantum evolution and symplectic phase-space dynamics in a…
We propose a surface hopping Gaussian beam method to numerically solve a class of high frequency linear transport systems in high spatial dimensions, based on asymptotic analysis. The stochastic surface hopping is combined with Gaussian…
We proposed a new technique to accelerate sampling methods for solving difficult optimization problems. Our method investigates the intrinsic connection between posterior distribution sampling and optimization with Langevin dynamics, and…
The physics of doping a Mott insulator is investigated in the presence of a solid-vacuum interface. Using the embedding approach for dynamical mean field theory we show that the change in surface spectral evolution in a doped Mott insulator…
Using a theoretical model we show that ideal ring polymers are stronger depletants than ideal linear polymers of equal radii of gyration, but not of equal hydrodynamic radii. The difference in the depletion-induced force profile is largely…
Bilevel Optimization has experienced significant advancements recently with the introduction of new efficient algorithms. Mirroring the success in single-level optimization, stochastic gradient-based algorithms are widely used in bilevel…
Atomistic modelling of phase transitions, chemical reactions, or other rare events that involve overcoming high free energy barriers usually entails prohibitively long simulation times. Introducing a bias potential as a function of an…
In this paper, we suggest a novel sampling method for Monte Carlo molecular simulations. In order to perform efficient sampling of molecular systems, it is advantageous to avoid extremely high energy configurations while also retaining the…
Background: Path integrals are a powerful tool for solving problems in quantum theory that are not amenable to a treatment by perturbation theory. Most path integral computations require an analytic continuation to imaginary time. While…
The entanglement properties of systems in which elastic and inelastic reactions occur in projectile-target interactions is studied. A new measure of entanglement, the scattering entropy, based on the unitarity of the $S-$matrix (probability…
Polymer chains undergoing a continuous adsorption-desorption transition are studied through extensive computer simulations. A three-dimensional self-avoiding walk lattice model of a polymer chain grafted onto a surface has been treated for…
On base of Hamiltonian formalism, we show that Hopf bifurcation arrives, in the course of the system evolution, at creation of revolving region of the phase plane being bounded by limit cycle. A revolving phase plane with a set of limit…