相关论文: Exact-factorization-based surface-hopping without …
We propose an 'automatic' approach to analyze the results of the on-the-fly trajectory surface hopping simulation on the multi-channel nonadiabatic photoisomerization dynamics by considering the trajectory similarity and the configuration…
Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn-Sham equations. Recently, deep…
This paper presents an optimal motion planning framework to generate versatile energy-optimal quadrupedal jumping motions automatically (e.g., flips, spin). The jumping motions via the centroidal dynamics are formulated as a 12-dimensional…
The state-of-the-art researches indicate that analytic algorithms are promising in handling complex floorplanning scenarios. However, it is challenging to generate compact floorplans with excellent wirelength optimization effect due to the…
We present theoretical results on the convergence of \emph{non-convex} accelerated gradient descent in matrix factorization models with $\ell_2$-norm loss. The purpose of this work is to study the effects of acceleration in non-convex…
This paper introduces a framework for simulating finite dimensional representations of (jump) diffusion sample paths over finite intervals, without discretisation error (exactly), in such a way that the sample path can be restored at any…
The National Science Foundation has identified a new thrust area in Quantum, Molecular and High Performance Modeling and Simulation for Devices and Systems (QMHP) in its core program. The main purpose of this thrust area is to capture…
Reliable trajectory-based nonadiabatic quantum dynamics methods at the atomic level are critical for understanding many important processes in real systems. The paper reports latest progress of nonadiabatic field (NaF), a conceptually novel…
We present a framework for efficient extraction of the viscosity solutions of nonlinear Hamilton-Jacobi equations with convex Hamiltonians. These viscosity solutions play a central role in areas such as front propagation, mean-field games,…
The standard smoothed particle hydrodynamics (SPH) method suffers from tensile instability, resulting in particle clumping and void regions under negative pressure conditions. In this study, we extend the transport-velocity formulation of…
We introduce a novel method to bootstrap crossing equations in Conformal Field Theory and apply it to finite temperature theories on $S^1\times \mathbb{R}^{d-1}$. The proposed approach does not rely on positivity constraints and does not…
We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a…
The use of adaptive spatial resolution to simulate flows of practical interest using Smoothed Particle Hydrodynamics (SPH) is of considerable importance. Recently, Muta and Ramachandran [1] have proposed an efficient adaptive SPH method…
The dynamics of membranes, shells and capsules in fluid flow has become an active research area in computational physics and computational biology. The small thickness of these elastic materials enables their efficient approximation as a…
Finding shape correspondences can be formulated as an NP-hard quadratic assignment problem (QAP) that becomes infeasible for shapes with high sampling density. A promising research direction is to tackle such quadratic optimization problems…
We present a new time-stepping criterion for N-body simulations that is based on the true dynamical time of a particle. This allows us to follow the orbits of particles correctly in all environments since it has better adaptivity than…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
Ab initio methods for electronic structure of molecules have reached a satisfactory accuracy for calculation of static properties, but remain too expensive for quantum dynamical calculations. We propose an efficient semiclassical method for…
Structure-based coarse graining of molecular systems offers a systematic route to reproduce the many-body potential of mean force. Unfortunately, common strategies are inherently limited by the molecular mechanics force field employed.…
This paper is concerned with the inverse scattering problem of time-harmonic elastic waves by an unbounded rigid rough surface. A direct imaging method is developed to reconstruct the unbounded rough surface from the elastic scattered…