相关论文: Efficiency of Generalized Regular k-point Grids

Gaussian process (GP) regression is a powerful probabilistic modeling technique with built-in uncertainty quantification. When one has access to multiple correlated simulations (tasks), it is common to fit a multitask GP (MTGP) surrogate…

We introduce a new class of multilevel, adaptive, dual-space methods for computing fast convolutional transforms. These methods can be applied to a broad class of kernels, from the Green's functions for classical partial differential…

Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…

Stochastic process-based molecular graph generators have become the state of the art for template-free single-step retrosynthesis. However, these models are typically trained only on product-reactant pairs, thereby acquiring…

The problem of space-efficient depth-first search (DFS) is reconsidered. A particularly simple and fast algorithm is presented that, on a directed or undirected input graph $G=(V,E)$ with $n$ vertices and $m$ edges, carries out a DFS in…

Boltzmann Generators have emerged as a promising machine learning tool for generating samples from equilibrium distributions of molecular systems using Normalizing Flows and importance weighting. Recently, Flow Matching has helped speed up…

Grasping in dense clutter is a fundamental skill for autonomous robots. However, the crowdedness and occlusions in the cluttered scenario cause significant difficulties to generate valid grasp poses without collisions, which results in low…

This work considers multirate generalized-structure additively partitioned Runge-Kutta (MrGARK) methods for solving stiff systems of ordinary differential equations (ODEs) with multiple time scales. These methods treat different partitions…

Off-grid targets whose Doppler (or angle) does not lie on the discrete processing grid can severely degrade classical normalized matched-filter (NMF) detectors: even at high SNR, the detection probability may saturate at operationally…

Parallel-in-time methods for partial differential equations (PDEs) have been the subject of intense development over recent decades, particularly for diffusion-dominated problems. It has been widely reported in the literature, however, that…

Given a graphical model (GM), computing its partition function is the most essential inference task, but it is computationally intractable in general. To address the issue, iterative approximation algorithms exploring certain local…

Fast Fourier transform (FFT) based methods have turned out to be an effective computational approach for numerical homogenisation. In particular, Fourier-Galerkin methods are computational methods for partial differential equations that are…

We consider the estimation of sensitivity indices based on divergence measures such as Hellinger distance. For sensitivity analysis of complex models, these divergence-based indices can be estimated by Monte-Carlo sampling (MCS) in…

Approximate full mass matrix methods for the material point method, known as FMPM(k) of order k, can improve the calculation of grid velocities from grid momentum. It can be implemented in any MPM code by inserting a new calculation task…

We are commenting on the article Phys. Rev. {\bf B 65}, 155112 (2002) by G. Biroli and G. Kotliar in which they make a comparison between two cluster techniques, the {\it Cellular Dynamical Mean Field Theory} (CDMFT) and the {\it Dynamical…

We develop an efficient approach to evaluate range-separated exact exchange for grid or plane-wave based representations within the Generalized Kohn-Sham DFT (GKS-DFT) framework. The Coulomb kernel is fragmented in reciprocal space, and we…

In electromagnetic simulations of magnets and machines one is often interested in a highly accurate and local evaluation of the magnetic field uniformity. Based on local post-processing of the solution, a defect correction scheme is…

Symplectic integrators that preserve the geometric structure of Hamiltonian flows and do not exhibit secular growth in energy errors are suitable for the long-term integration of N-body Hamiltonian systems in the solar system. However, the…

Image reconstruction by Algebraic Methods (AM) outperforms the transform methods in situations where the data collection procedure is constrained by time, space, and radiation dose. AM algorithms can also be applied for the cases where…

Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and optical properties depend sensitively on structure. Here, we…