Related papers: Computational Efficiency and Amdahl's law for the …
We perform a comprehensive numerical study of the effect of approximation-theoretical results for neural networks on practical learning problems in the context of numerical analysis. As the underlying model, we study the…
Adaptive atomistic/continuum (a/c) coupling method is an important method for the simulation of material and atomistic systems with defects to achieve the balance of accuracy and efficiency. Residual based a posteriori error estimator is…
Numerical simulation of fluids plays an essential role in modeling many physical phenomena, such as weather, climate, aerodynamics and plasma physics. Fluids are well described by the Navier-Stokes equations, but solving these equations at…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
In this work I present a generalization of Amdahl's law on the limits of a parallel implementation with many processors. In particular I establish some mathematical relations involving the number of processors and the dimension of the…
A new analytical approximation function is proposed to accurately fit the solution of a fractional differential equation of order one-half, whose nonhomogeneous term is defined by a modified Bessel function of the first kind. The exact…
We show that optimal control of the electron dynamics is able to prepare molecular ground states, within chemical accuracy, with evolution times approaching the bounds imposed by quantum mechanics. We propose a specific parameterization of…
Automatic numerical algorithms attempt to provide approximate solutions that differ from exact solutions by no more than a user-specified error tolerance. The computational cost is often determined \emph{adaptively} by the algorithm based…
The author's research of topologies of parallel computing systems and the tasks solved with them, including the corresponding tools of their modeling, is summarized in the present paper. The original topological model of such systems is…
Response-adaptive clinical trial designs allow targeting a given objective by skewing the allocation of participants to treatments based on observed outcomes. Response-adaptive designs face greater regulatory scrutiny due to potential type…
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
Automatic algorithms attempt to provide approximate solutions that differ from exact solutions by no more than a user-specified error tolerance. This paper describes an automatic, adaptive algorithm for approximating the solution to a…
The computationally demanding nature of radiative-hydrodynamical simulations of stellar surface convection warrants an investigation of the sensitivity of the convective structure and spectral synthesis to the numerical resolution and…
We introduce a fast and accurate heuristic for adaptive tomography that addresses many of the limitations of prior methods. Previous approaches were either too computationally intensive or tailored to handle special cases such as single…
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…
Molecular Density Functional Theory (MDFT) offers an efficient implicit- solvent method to estimate molecule solvation free-energies whereas conserving a fully molecular representation of the solvent. Even within a second order ap-…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
Ideally, binary-collision algorithms conserve kinetic momentum and energy. In practice, the finite size of collision cells and the finite difference in the particle locations affect the conservation properties. In the present work, we…
Because of the finiteness of the life span and boundedness of the physical space, the more reasonable or physical choice is the tempered power-law instead of pure power-law for the CTRW model in characterizing the waiting time and jump…