相关论文: Exact-factorization-based surface-hopping without …

We use contour dynamics to derive equations of motion for infinite planar surface quasi-geostrophic (SQG) fronts, and show that it leads to the same result as a regularization procedure introduced previously by Hunter and Shu (2018).

We benchmark a set of quantum-chemistry methods, including multitrajectory Ehrenfest, fewest-switches surface-hopping, and multiconfigurational-Ehrenfest dynamics, against exact quantum-many-body techniques by studying real-time dynamics in…

Quantum technologies based on adiabatic techniques can be highly effective, but often at the cost of being very slow. Here we introduce a set of experimentally realistic, non-adiabatic protocols for spatial state preparation, which yield…

In this paper, we define new unfitted finite element methods for numerically approximating the solution of surface partial differential equations using bulk finite elements. The key idea is that the $n$-dimensional hypersurface, $\Gamma…

We consider marginally trapped surfaces in a spherically symmetric spacetime evolving due to the presence of a perfect fluid in D-dimensions and look at the various definitions of the surface gravity for these marginally trapped surfaces.…

In this work, we introduce the first unsupervised method that simultaneously predicts time-varying neural implicit surfaces and deformations between pairs of point clouds. We propose to model the point movement using an explicit velocity…

Quantization is a crucial technique for deploying deep learning models on resource-constrained devices, such as embedded FPGAs. Prior efforts mostly focus on quantizing matrix multiplications, leaving other layers like BatchNorm or…

One of the most efficient ways to produce unconditional simulations is with the spectral method using fast Fourier transform (FFT) [1]. But this approach is not applicable to arbitrary surfaces because no regular grid exists. However,…

Quantum subspace diagonalization (QSD) algorithms have emerged as a competitive family of algorithms that avoid many of the optimization pitfalls associated with parameterized quantum circuit algorithms. While the vast majority of the QSD…

A class of surface hopping algorithms is studied comparing two recent Landau-Zener (LZ) formulas for the probability of nonadiabatic transitions. One of the formulas requires a diabatic representation of the potential matrix while the other…

Quantum computers have emerged as a promising platform to simulate the strong electron correlation that is crucial to catalysis and photochemistry. However, owing to the choice of a trial wave function employed in the popular hybrid…

The present work proposes an approach for fluid-solid and contact interaction problems including thermo-mechanical coupling and reversible phase transitions. The solid field is assumed to consist of several arbitrarily-shaped, undeformable…

Simulating complex physical systems is crucial for understanding and predicting phenomena across diverse fields, such as fluid dynamics and heat transfer, as well as plasma physics and structural mechanics. Traditional approaches rely on…

The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…

We propose a method which combines the quantum-classical mapping approach to surface hopping (MASH) with the dissipative quantum dynamics of the Lindblad master equation. Like conventional surface-hopping methods, our approach is based on…

Simulating quantum dynamics is expected to be performed more easily on a quantum computer than on a classical computer. However, the currently available quantum devices lack the capability to implement fault-tolerant quantum algorithms for…

Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over…

Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source…

We introduce a surface finite element method for the numerical solution of Navier-Stokes equations on evolving surfaces with a prescribed deformation of the surface in normal direction. The method is based on approaches for the full surface…

We find and analyze the exact time-dependent potential energy surface driving the proton motion for a model of cavity-induced suppression of proton-coupled electron-transfer. We show how, in contrast to the polaritonic surfaces, its…