相关论文: Large Scale Electronic Structure Calculations with…
Efficient solution of 3D elasticity problems is an important part of many industrial and scientific applications. Smoothed aggregation algebraic multigrid using rigid body modes for the tentative prolongation operator construction is an…
The aim of this paper is to develop an algebraic multigrid method to solve eigenvalue problems based on the combination of the multilevel correction scheme and the algebraic multigrid method for linear equations. Our approach uses the…
A numerically implementable Multi-scale Many-Body approach to strongly correlated electron systems is introduced. An extension to quantum cluster methods, it approximates correlations on any given length-scale commensurate with the strength…
Upcoming Large Scale Structure surveys aim to achieve an unprecedented level of precision in measuring galaxy clustering. However, accurately modeling these statistics may require theoretical templates that go beyond second-order…
An efficient multigrid Monte-Carlo algorithm for calculating the ground state of the hydrogen atom using path integral is presented. The algorithm uses a unigrid approach. The action integral near r=0 is modified so that the correct values…
We propose the use of sparse grids to accelerate particle-in-cell (PIC) schemes. By using the so-called `combination technique' from the sparse grids literature, we are able to dramatically increase the size of the spatial cells in…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
We present an efficient separable approach to the estimation and reconstruction of the bispectrum and the trispectrum from observational (or simulated) large scale structure data. This is developed from general CMB (poly-)spectra methods…
Simulations at physical quark masses are affected by the critical slowing down of the solvers. Multigrid preconditioning has proved to deal effectively with this problem. Multigrid accelerated simulations at the physical value of the pion…
We present a multigrid scheme for the solution of finite-element Hartree-Fock equations for diatomic molecules. It is shown to be fast and accurate, the time effort depending linearly on the number of variables. Results are given for the…
We show how to adapt the quasi-Newton method to the electronic-structure calculations using systematic basis sets. Our implementation requires less iterations than the conjugate gradient method, while the computational cost per iteration is…
We introduce a novel Unsmoothed Aggregation (UA) Algebraic Multigrid (AMG) method combined with Preconditioned Conjugate Gradient (PCG) to overcome the limitations of Extended Position-Based Dynamics (XPBD) in high-resolution and…
The numerical simulation of structural mechanics applications via finite elements usually requires the solution of large-size and ill-conditioned linear systems, especially when accurate results are sought for derived variables interpolated…
Laplacian matrices of graphs arise in large-scale computational applications such as semi-supervised machine learning; spectral clustering of images, genetic data and web pages; transportation network flows; electrical resistor circuits;…
Predictive simulations of complex systems are essential for applications ranging from weather forecasting to drug design. The veracity of these predictions hinges on their capacity to capture the effective system dynamics. Massively…
We present evidence that multigrid works for wave equations in disordered systems, e.g. in the presence of gauge fields, no matter how strong the disorder, but one needs to introduce a "neural computations" point of view into large scale…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
We present a fully grid-based approach for solving Hartree-Fock and all-electron Kohn-Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…