相关论文: "Divide and Conquer" Semiclassical Molecular Dynam…
Motivation: Cellular Electron CryoTomography (CECT) enables 3D visualization of cellular organization at near-native state and in sub-molecular resolution, making it a powerful tool for analyzing structures of macromolecular complexes and…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
We present an advection-pressure flux-vector splitting method for the one and two- dimensional shallow water equations following the approach first proposed by Toro and V\'azquez for the compressible Euler equations. The resulting…
A multi-cube method is developed for solving systems of elliptic and hyperbolic partial differential equations numerically on manifolds with arbitrary spatial topologies. It is shown that any three-dimensional manifold can be represented as…
For dense Hermitian matrices with small off-diagonal (numerical) ranks and in a hierarchically semiseparable form, we give a stable divide-and-conquer eigendecomposition method with nearly linear complexity (called SuperDC) that…
Sampling problems are promising candidates for demonstrating quantum advantage, and one approach known as quantum-enhanced Markov chain Monte Carlo [Layden, D. et al., Nature 619, 282-287 (2023)] uses quantum samples as a proposal…
The efficient evaluation of high-dimensional integrals is of importance in both theoretical and practical fields of science, such as data science, statistical physics, and machine learning. However, exact computation methods suffer from the…
In this paper, a class of high order numerical schemes is proposed to solve the nonlinear parabolic equations with variable coefficients. This method is based on our previous work [10] for convection-diffusion equations, which relies on a…
Parameter inference is a fundamental problem in data-driven modeling. Given observed data that is believed to be a realization of some parameterized model, the aim is to find parameter values that are able to explain the observed data. In…
Quasiperiodic systems are important space-filling ordered structures, without decay and translational invariance. How to solve quasiperiodic systems accurately and efficiently is of great challenge. A useful approach, the projection method…
With the rapid increase of compound databases available in medicinal and material science, there is a growing need for learning representations of molecules in a semi-supervised manner. In this paper, we propose an unsupervised hierarchical…
We evaluate the performance of novel numerical methods for solving one-dimensional nonlinear fractional dispersive and dissipative evolution equations. The methods are based on affine combinations of time-splitting integrators and…
For problems in astrophysics, planetary science and beyond, numerical simulations are often limited to simulating fewer particles than in the real system. To model collisions, the simulated particles (aka superparticles) need to be inflated…
We consider a new splitting based on the Sherman-Morrison-Woodbury formula, which is particularly effective with iterative methods for the numerical solution of large linear systems. These systems involve matrices that are perturbations of…
The semiclassically scaled time-dependent multi-particle Schr\"odinger equation describes, inter alia, quantum dynamics of nuclei in a molecule. It poses the combined computational challenges of high oscillations and high dimensions. This…
We propose a parallel algorithm for the numerical solution of a class of second order semi-linear equations coming from stochastic optimal control problems, by means of a dynamic domain decomposition technique. The new method is an…
In this paper, we present a generalized Cuppen's divide-and-conquer algorithm for the symmetric tridiagonal eigenproblem. We extend the Cuppen's work to the rank two modifications of the form $A =T +\beta_1\bw_1\bw_1^T +…
Constructing reduced representations of high-dimensional systems is a fundamental problem in physical chemistry. Many unsupervised machine learning methods can automatically find such low-dimensional representations. However, an often…
Recently, we pointed out that on a class on non exactly decimable fractals two different parameters are required to describe diffusive and vibrational dynamics. This phenomenon we call dynamical dimension splitting is related to the lack of…
We extend a recently developed method to solve semi-linear PDEs to the case of a degenerated diffusion. Being a pure Monte Carlo method it does not suffer from the so called curse of dimensionality and it can be used to solve problems that…