相关论文: Barrierless Electronic Relaxation in Solution: An …

Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum…

We unravel the existence and nonequilibrium response of one-dimensional harmonically trapped droplet configurations in the presence of a central potential barrier or well. For fixed negative chemical potentials, it is shown that droplets…

We set up and study a coupled problem on stationary non-isothermal flow of electrorheological fluids. The problem consist in finding functions of velocity, pressure and temperature which satisfy the motion equations, the condition of…

We extend the convergence analysis for methods solving PDE-constrained optimal control problems containing both discrete and continuous control decisions based on relaxation and rounding strategies to the class of first order semilinear…

We consider the time-varying actuator placement in continuous time, where the goal is to maximize the trace of the controllability Grammian. A natural relaxation of the problem is to allow the binary $\{0,1\}$ variable indicating whether an…

We consider the non--equilibrium dynamics of a chain of classical rotators coupled at its edges to an external reservoir at zero temperature. We find that the energy is released in a strongly discontinuous fashion, with sudden jumps…

In this paper we study two different ways of coupling a local operator with a nonlocal one in such a way that the resulting equation is related to an energy functional. In the first strategy the coupling is given via source terms in the…

Many combinatorial optimization problems can be reformulated as finding the ground state of the Ising model. Existing Ising solvers are mostly inspired by simulated annealing. Although annealing techniques offer scalability, they lack…

Solutions of bilevel optimization problems tend to suffer from instability under changes to problem data. In the optimistic setting, we construct a lifted formulation that exhibits desirable stability properties under mild assumptions that…

Motivated by anomalously large conductivity anisotropy in layered materials, we propose a simple model of randomly spaced potential barriers (mimicking stacking faults) with isotropic impurities in between the barriers. We solve this model…

Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…

We perform a numerical simulation of energy relaxation in three-dimensional electron glasses in the strongly localized regime at finite temperatures. We consider systems with no interactions, with long-range Coulomb interactions and with…

We generalize stochastic resonance to the nonadiabatic limit by treating the double-well potential using two quadratic potentials. We use a singular perturbation method to determine an approximate analytical solution for the probability…

In this paper we consider a distributed optimization scenario in which a set of agents has to solve a convex optimization problem with separable cost function, local constraint sets and a coupling inequality constraint. We propose a novel…

We present a theory for the equilibrium structure of polyelectrolyte solutions. The main element is a simple, new optimization scheme that allows theories such as the random phase approximation (RPA) to handle the harsh repulsive forces…

We consider optimal control problems for partial differential equations where the controls take binary values but vary over the time horizon, they can thus be seen as dynamic switches. The switching patterns may be subject to combinatorial…

We study numerically stabilization against ionization of a fully correlated two-electron model atom in an intense laser pulse. We concentrate on two frequency regimes: very high frequency, where the photon energy exceeds both, the…

We examine the two-dimensional Euler equations including the local energy (in)equality as a differential inclusion and show that the associated relaxation essentially reduces to the known relaxation for the Euler equations considered…

Delocalization problem for a two-dimensional non-interacting electron system is studied under a random magnetic field. With the presence of a random magnetic field, the Hall conductance carried by each eigenstate can become nonzero and…

Ultracold dipolar particles pinned in optical lattices or tweezers provide an excellent platform for studying out-of-equilibrium quantum magnetism with dipole-mediated couplings. Starting with an initial state with spins of opposite…