相关论文: Exact-factorization-based surface-hopping without …
We study two fully discrete evolving surface finite element schemes for the Cahn-Hilliard equation on an evolving surface, given a smooth potential with polynomial growth. In particular we establish optimal order error bounds for a (fully…
We analyze a mixed quantum-classical algorithm recently derived from the exact factorization equations [Min, Agostini, Gross, PRL {\bf 115}, 073001 (2015)] to show the role of the different terms in the algorithm in bringing about…
In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of the electronic states: besides position and momentum, each…
We present a novel shape-approximating anisotropic re-meshing algorithm as a geometric generalization of the adaptive moving mesh method. Conventional moving mesh methods reduce the interpolation error of a mesh that discretizes a given…
We introduce an event-driven simulation scheme for overdamped dynamics of frictionless hard spheres subjected to external forces, neglecting hydrodynamic interactions. Our event-driven approach is based on an exact equation of motion which…
We present a method for the efficient processing of contact and collision in volumetric elastic models simulated using the Projective Dynamics paradigm. Our approach enables interactive simulation of tetrahedral meshes with more than half a…
In fluid dynamical simulations in astrophysics, large deformations are common and surface tracking is sometimes necessary. Smoothed Particle Hydrodynamics (SPH) method has been used in many of such simulations. Recently, however, it has…
In this paper, we present a surface remeshing method with high approximation quality based on Principal Component Analysis. Given a triangular mesh and a user assigned polygon/vertex budget, traditional methods usually require the extra…
Current trends in the computer graphics community propose leveraging the massive parallel computational power of GPUs to accelerate physically based simulations. Collision detection and solving is a fundamental part of this process. It is…
We propose an approximate method for evaluating the importance of non-Born-Oppenheimer effects on the quantum dynamics of nuclei. The method uses a generalization of the dephasing representation (DR) of quantum fidelity to several diabatic…
Non-negative matrix factorization (NMF) is a fundamental non-convex optimization problem with numerous applications in Machine Learning (music analysis, document clustering, speech-source separation etc). Despite having received extensive…
We introduce Scale Factorized-Quantum Field Theory (SF-QFT), a framework performing path-integral factorization of ultraviolet and infrared momentum modes at a physical scale $Q^*$ before perturbative expansion through Effective Dynamical…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
Recent work has dramatically reduced the gate complexity required to quantum simulate chemistry by using linear combinations of unitaries based methods to exploit structure in the plane wave basis Coulomb operator. Here, we show that one…
We propose to measure nonadiabaticity of molecular quantum dynamics rigorously with the quantum fidelity between the Born-Oppenheimer and fully nonadiabatic dynamics. It is shown that this measure of nonadiabaticity applies in situations…
Localized features such as singularities, sharp gradients, discontinuities, and moving sources require adaptive finite element discretizations. Conventional refinement strategies introduce significant computational overhead through…
Derivative boundary conditions introduce challenges for mesh-free discretizations of PDEs on surfaces, especially when the domain is represented by randomly sampled point clouds. The recently developed two-step tangent-space RBF-generated…
The computational efficiency of stochastic simulation algorithms is notoriously limited by the kinetic trapping of the simulated trajectories within low energy basins. Here we present a new method that overcomes kinetic trapping while still…
Integer factorization is a computational problem of fundamental importance in cybersecurity and secure communications, as its difficulty form the basis of modern public-key cryptography. While Shor's algorithm can solve this problem…
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials to store energy and mitigate greenhouse…