Related papers: Ehrenfest dynamics accelerated with SPEED
We present a clear and rigorous derivation of the Ewald-like method for calculation of the electrostatic energy of the systems infinitely periodic in two-dimensions and of finite size in the third dimension (slabs) which is significantly…
There is extensive literature on accelerating first-order optimization methods in a Euclidean setting. Under which conditions such acceleration is feasible in Riemannian optimization problems is an active area of research. Motivated by the…
Event cameras detect changes in per-pixel intensity to generate asynchronous `event streams'. They offer great potential for accurate semantic map retrieval in real-time autonomous systems owing to their much higher temporal resolution and…
Quantum dot (QD) solids are promising optoelectronic materials; further advancing their device functionality depends on understanding their energy transport mechanisms. The commonly invoked near-field F\"orster resonance energy transfer…
Multideterminant calculations have been performed on model systems to emphasize the role of many-body effects in the general description of charge quantization experiments. We show numerically and derive analytically that a closed-shell…
Inelastic collisions and elementary chemical reactions proceeding through the formation and subsequent decay of an intermediate collision complex, with an associated deep well on the potential energy surface, pose a challenge for accurate…
Solar flares involve complex processes that are coupled and span a wide range of temporal, spatial, and energy scales. Modeling such processes self-consistently has been a challenge in the past. Here we present results from simulations that…
A new numerical method is presented to efficiently simulate the inelastic hard sphere (IHS) model for granular media, when fluid and frozen regions coexist in the presence of gravity. The IHS model is extended by allowing particles to…
The temperature dependence of the transport properties of the metallic phase of a frustrated Hubbard model on the hypercubic lattice at half-filling are calculated. Dynamical mean-field theory, which maps the Hubbard model onto a single…
The Phase-Field Method (PFM) is employed to simulate two-phase flows with the fully-coupled Cahn-Hilliard-Navier-Stokes (CHNS) equations governing the temporal evolution. The methodology minimizes the total energy functional, accounting for…
The Ehrenfest equation is derived rigorously for the case when an 'effective' volume V* = AV of the strained solids is a continuous function of the temperature. The Ehrenfest equation for strained solids is generalized to an arbitrary…
Stochastic unravelings allow to efficiently simulate open system dynamics, yet their application has traditionally been restricted to master equations that preserve both Hermiticity and trace. In this work, we introduce a general framework…
With the aim of describing real-time electron dynamics, we introduce an adiabatic approximation for the equation of motion of the one-body reduced-density matrix (one-matrix). The eigenvalues of the one-matrix, which represent the…
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular systems with two coupled electronic states. Employing a quantum-mechanically exact mapping of the two-level problem to a spin-1/2 coherent state, we…
Electronic friction-Langevin dynamics (EF-LD) provides an efficient framework for capturing nonadiabatic effects at solid surfaces, with particular relevance to electrochemistry and molecular electronics. In this work, we investigate…
We present an alternative representation for the anisotropic Eliashberg equations of superconductivity, whose numerical solution yields an efficiency gain of several orders of magnitude with respect to the conventional representation in…
We propose a hybrid quantum-classical framework to solve the elastic scattering phase shift of two well-bound nuclei in an uncoupled channel. Within this framework, we develop a many-body formalism in which the continuum scattering states…
The challenge to fully exploit the potential of existing and upcoming scientific instruments like large single-dish radio telescopes is to process the collected massive data effectively and efficiently. As a "quasi 2D stencil computation"…
We develop a discrete optimal transport framework for analyzing simulated annealing algorithms on finite state spaces. Building on the discrete Wasserstein metric introduced by Maas (J. Funct. Anal., 2011), we define a generalized discrete…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…