Related papers: Linear scaling electronic structure calculations a…
The numerical analysis for the small amplitude motion of an elastic beam with internal damping is investigated in domain with moving ends. An efficient numerical method is constructed to solve this moving boundary problem. The stability and…
We describe an efficient algorithm for calculating the statistics of weak lensing by large-scale structure based on a tiled set of independent particle-mesh N-body simulations which telescope in resolution along the line of sight. This…
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 show that scaling arguments are very useful to analyze the dynamics of periodically modulated noisy systems. Information about the behavior of the relevant quantities, such as the signal-to-noise ratio, upon variations of the noise…
As electronic structure simulations continue to grow in size, the system-size scaling of computational costs increases in importance relative to cost prefactors. Presently, linear-scaling costs for three-dimensional systems are only…
We describe some scaling issues that arise when using lattice Boltzmann methods to simulate binary fluid mixtures -- both in the presence and in the absence of colloidal particles. Two types of scaling problem arise: physical and…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
Accurately calculating energies and atomic forces with linear-scaling methods is a crucial approach to accelerating and improving molecular dynamics simulations. In this paper, we introduce HamGNN-DM, a machine learning model designed to…
We study quantum mechanics in the stochastic formulation, using the functional integral approach. The noise term enters the classical action as a local contribution of anticommuting fields. The partition function is not invariant under…
We present new efficient (O(N log N)) methods for computing three quantities crucial to electronic structure calculations: the ionic potential, the electron-ion contribution to the Born-Oppenheimer forces, and the electron-ion contribution…
We provide a parametrization of a new phenomenological scaling function obtained from a chi-square fit to a selected set of (e,e') cross section data expanding a band centered around the quasielastic peak. We start from a re-analysis of…
The calculation of the full counting statistics of the charge within a finite interval of an interacting one-dimensional system of electrons is a fundamental, yet as of now unresolved problem. Even in the non-interacting case, charge…
This work introduces a novel methodology to derive physical scalings for input features from data. The approach developed in this article relies on the maximization of mutual information to derive optimal nonlinear combinations of input…
Elastic systems that are spatially heterogeneous in their mechanical response pose special challenges for molecular simulations. Standard methods for sampling thermal fluctuations of a system's size and shape proceed through a series of…
The collinear QCD structure of the electron is studied within the Standard Model. The electron structure function is defined and calculated in leading logarithmic approximation. It shows important contribution from the interference of the…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
A measurement of the neutrino mass scale will be achieved with cosmological probes in the upcoming decade. On one hand, the inclusion of massive neutrinos in the linear perturbation theory of cosmological structure formation is well…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Novel sampling algorithms can significantly impact open questions in computational biology, most notably the in silico protein folding problem. By using computational methods, protein folding aims to find the three-dimensional structure of…
Quantum nanosystems involve the coupled dynamics of fermions or bosons across multiple scales in space and time. Examples include quantum dots, superconducting or magnetic nanoparticles, molecular wires, and graphene nanoribbons. The number…