相关论文: Large Scale Electronic Structure Calculations with…
Multigrid methods are well suited to large massively parallel computer architectures because they are mathematically optimal and display excellent parallelization properties. Since current architecture trends are favoring regular compute…
Several nanoelectronic devices have been already proved. However, no architecture which makes use of them provides a feasible opportunity to build medium/large systems. Nanoarchitecture proposals only solve a small part of the problems…
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is $O(N^4)$ in the…
Multigrid methods were invented for the solution of discretized partial differential equations in ordered systems. The slowness of traditional algorithms is overcome by updates on various length scales. In this article we discuss…
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…
Self-associates of nucleic acid components (stacking trimers and tetramers of the base pairs of nucleic acids) and short fragments of nucleic acids are nanoparticles (linear sizes of these particles are more than 10 A. Modern…
We introduce a geometric multigrid method for solving linear systems arising from variational problems on surfaces in geometry processing, Gravo MG. Our scheme uses point clouds as a reduced representation of the levels of the multigrid…
It is shown that high accelerating gradient can be obtained in a specially constructed system of electron (positron) bunches, moving in cold plasma,with definite density. These combined bunch systems do not generate the wake fields behind…
Multigrid methods despite being known to be asymptotically optimal algorithms, depend on the careful selection of their individual components for efficiency. Also, they are mostly restricted to standard cycle types like V-, F-, and…
Parallel multigrid is widely used as preconditioners in solving large-scale sparse linear systems. However, the current multigrid library still needs more satisfactory performance for structured grid problems regarding speed and…
We establish a high-resolution, high-performance, and high-confidence compressible multiphysics system in a Cartesian grid with irregular boundary topologies to simulate intensive blast waves propagating in large-scale and extremely complex…
This work presents a novel agglomeration-based multilevel preconditioner designed to accelerate the convergence of iterative solvers for linear systems arising from the discontinuous Galerkin discretization of the monodomain model in…
A modification to the setup algorithm for the multigrid preconditioner of Wilson fermions in lattice QCD is presented. A larger basis of test vectors than that used in conventional multigrid is calculated by the smoother and truncated by…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…
The band structure of silicon is calculated at the Gamma, X, and L wave vectors using diffusion quantum Monte Carlo methods. Excited states are formed by promoting an electron from the valence band into the conduction band. We obtain good…
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
The predictive accuracy of wall-modelled LES is influenced by a combination of the subgrid model, the wall model, the numerical dissipation induced primarily by the convective numerical scheme, and also by the density and topology of the…
Accurately and efficiently estimating system performance under uncertainty is paramount in power system planning and operation. Monte Carlo simulation is often used for this purpose, but convergence may be slow, especially when detailed…
Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using borophene because, as we will show in this letter, obtaining regions of the electronic bandstructure which act…