works on

From the 1 of 668 papers with an AI index.

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20022026
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

29.3k citations

Showing 2009 · math.NAShow all

6 papers · 2 filters

math.NA2009★ 22 cited

Iterative Methods for the Force-based Quasicontinuum Approximation

Matthew Dobson, Mitchell Luskin, Christoph Ortner

Force-based atomistic-continuum hybrid methods are the only known pointwise consistent methods for coupling a general atomistic model to a finite element continuum model. For this…

math.NA2009★ 4 cited

Numerical analysis of the planewave discretization of orbital-free and Kohn-Sham models Part I: The Thomas-Fermi-von Weizacker model

Eric Cancès, Rachida Chakir, Yvon Maday

We provide {\it a priori} error estimates for the spectral and pseudospectral Fourier (also called planewave) discretizations of the periodic Thomas-Fermi-von Weizsäcker (TFW) mode…

math.NA2009★ 79 cited

Existence and approximation of a (regularized) Oldroyd-B model

John W. Barrett, Sebastien Boyaval

Two finite element approximations of the Oldroyd-B model for dilute polymeric fluids are considered, in bounded 2- and 3-dimensional domains, under no flow boundary conditions. The…

math.NA2009★ 12 cited

An energy-preserving Discrete Element Method for elastodynamics

Laurent Monasse, Christian Mariotti

We develop a Discrete Element Method (DEM) for elastodynamics using polyhedral elements. We show that for a given choice of forces and torques, we recover the equations of linear e…

math.NA2009★ 6 cited

Numerical analysis of nonlinear eigenvalue problems

Eric Cancès, Rachida Chakir, Yvon Maday

We provide a priori error estimates for variational approximations of the ground state eigenvalue and eigenvector of nonlinear elliptic eigenvalue problems of the form $-{div} (A\n…

math.NA2009★ 50 cited

Stability, Instability, and Error of the Force-based Quasicontinuum Approximation

Matthew Dobson, Mitchell Luskin, Christoph Ortner

Due to their algorithmic simplicity and high accuracy, force-based model coupling techniques are an exciting development in computational physics. For example, the force-based quas…