相关论文: Exact-factorization-based surface-hopping without …
The capability of fewest-switches surface hopping (FSSH) to describe non-adiabatic dynamics of small and medium sized molecules under explicit excitation with external fields is evaluated. Different parameters in FSSH and combinations…
Quantum simulation is a cornerstone application for quantum computing, yet standard methods face a trade-off between circuit depth and accuracy: Trotterization depth scales with the number of Hamiltonian terms $L$, while sampling-based…
This paper puts forth a new formulation and algorithm for the elastic matching problem on unparametrized curves and surfaces. Our approach combines the frameworks of square root normal fields and varifold fidelity metrics into a novel…
This paper addresses the analysis and numerical assessment of a computational method for solving the Cahn--Hilliard equation defined on a surface. The proposed approach combines the stabilized trace finite element method for spatial…
In this paper we present a new Eulerian finite element method for the discretization of scalar partial differential equations on evolving surfaces. In this method we use the restriction of standard space-time finite element spaces on a…
The decomposition of electronic and nuclear motion presented in~[A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)] yields a time-dependent potential that drives the nuclear motion and fully accounts for the…
We study the exact nuclear time-dependent potential energy surface (TDPES) for laser-induced electron localization with a view to eventually developing a mixed quantum-classical dynamics method for strong-field processes. The TDPES is…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
Coarse-grained modeling of dynamics on vicinal surfaces concentrates on the diffusion of adatoms on terraces with boundary conditions at sharp steps, as first studied by Burton, Cabrera and Frank (BCF). Recent electromigration experiments…
We derive regularized contour dynamics equations for the motion of infinite sharp fronts in the two-dimensional incompressible Euler, surface quasi-geostrophic (SQG), and generalized surface quasi-geostrophic (gSQG) equations. We derive a…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
The potential flow of two-dimensional ideal incompressible fluid with a free surface is studied. Using the theory of conformal mappings and Hamiltonian formalism allows us to derive exact equations of surface evolution. Simple form of the…
When modeling scientific and industrial problems, geometries are typically modeled by explicit boundary representations obtained from computer-aided design software. Unfitted (also known as embedded or immersed) finite element methods offer…
We report the development of programs for on-the-fly surface hopping dynamics simulations in the gas and condensed phases on the potential energy surfaces computed by multistate multireference perturbation theory (XMS-CASPT2) with full…
We present a fast trajectory optimization algorithm for the soft capture of uncooperative tumbling space objects. Our algorithm generates safe, dynamically feasible, and minimum-fuel trajectories for a six-degree-of-freedom servicing…
We present a fast and robust calibration method for stochastic volatility models that admit Fourier-analytic transform-based pricing via characteristic functions. The design is structure-preserving: we keep the original pricing transform…
For the the quintic quasitopological action which has no well-defined variational principle, we introduced a surface term that for a spacetime with flat boundaries make the action well-defined. Moreover, we investigated the numerical…
Systems in contact with an environment provide a ubiquitous challenge in quantum dynamics. Many fascinating phenomena can arise if the coupling is strong, leading to non-Markovian dynamics of the system, or collective, where the environment…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…