相关论文: Barrierless Electronic Relaxation in Solution: An …
The paper presents analytical or semi-analytical solutions for the formation and evolution of localized plastic zone in a uniaxially loaded bar with variable cross-sectional area. A variationally based formulation of explicit gradient…
A general formalism for the treatment of density fluctuations in Coulomb plasmas is presented and applied to the treatment of temperature relaxation in multi-component quantum plasmas when the separate components (electrons and ions) relax…
We analyze an iterative coupling of mixed and discontinuous Galerkin methods for numerical modelling of coupled flow and mechanical deformation in porous media. The iteration is based on an optimized fixed-stress split along with a…
We characterize equilibrium properties and relaxation dynamics of a two-dimensional lattice containing, at each site, two particles connected by a double-well potential (dumbbell). Dumbbells are oriented in the orthogonal direction with…
We consider a chain of free electrons with periodically switched dimerization and study the entanglement entropy of a segment with the remainder of the system. We show that it evolves in a stepwise manner towards a value proportional to the…
Optimization is finding the best solution, which mathematically amounts to locating the global minimum of some cost function. Optimization is traditionally automated with digital or quantum computers, each having their limitations and none…
We consider a particle in a one-dimensional box of length $L$ with a Maxwell bath at one end and a reflecting wall at the other end. Using a renewal approach, as well as directly solving the master equation, we show that the system exhibits…
The closed analytical expression for the Uehling potential is derived. The Uehling potential describes the lowest-order correction on vacuum polarisation in atomic and muon-atomic systems. We also derive the analytical formula for the…
Local-nonlocal coupling approaches provide a means to combine the computational efficiency of local models and the accuracy of nonlocal models. This paper studies the continuous and discrete formulations of three existing approaches for the…
We describe a procedure to solve an up to $2N$ problem where the particles are separated topologically in $N$ groups with at most two particles in each. Arbitrary interactions are allowed between the (two) particles within one group. All…
Recent computational investigations in polymeric and non-polymeric binary mixtures have reported anomalous relaxation features when both components exhibit very different mobilities. Anomalous relaxation is characterized by sublinear power…
The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
It is shown that the bipolaron ground state is described by a delocalized wave function. For a two-parameter wave function, the lowest variation estimate of the ground state energy in the strong coupling limit is found to be $E=- 0,414125…
This paper introduces a discrete relaxation for the class of combinatorial optimization problems which can be described by a set partitioning formulation under packing constraints. We present two combinatorial relaxations based on computing…
We consider a strongly heterogeneous medium saturated by an incompressible viscous fluid as it appears in geomechanical modeling. This poroelasticity problem suffers from rapidly oscillating material parameters, which calls for a thorough…
Kramers problem for a dimer in a bistable piecewise linear potential is studied in the presence of correlated noise processes. The distribution of first passage times from one minima to the basin of attraction of the other minima is found…
The non-relativistic Schrodinger equation with the linear and Coulomb potentials is solved numerically in configuration space using the relaxation method. The numerical method presented in this paper is a plain explicit Schrodinger solver…
In many realizations of beyond the Standard Model theories, new massive particles are introduced, leading to a multi-scale system with widely separated energy scales. In this setting the Coleman-Weinberg effective potential, which describes…
We simulate a densely jammed, athermal assembly of repulsive soft particles immersed in a solvent. Starting from an initial condition corresponding to a quench from a high temperature, we find non-trivial slow dynamics driven by a gradual…
Aqueous solutions of rare gases are studied by computer simulation employing a polarizable potential for both water and solutes. The use of a polarizable potential allows to study the systems from ambient to supercritical conditions for…