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 2022 · math.NAShow all

12 papers · 2 filters

math.NA2022★ 1 cited

Error estimates and variance reduction for nonequilibrium stochastic dynamics

Gabriel Stoltz

Equilibrium properties in statistical physics are obtained by computing averages with respect to Boltzmann-Gibbs measures, sampled in practice using ergodic dynamics such as the La…

math.NA2022

-optimal interior penalty discontinuous Galerkin methods for the biharmonic problem

Zhaonan Dong, Lorenzo Mascotto

We prove -optimal error estimates for interior penalty discontinuous Galerkin methods (IPDG) for the biharmonic problem with homogeneous essential boundary conditions. We consi…

math.NA2022★ 3 cited

Non-intrusive implementation of a wide variety of Multiscale Finite Element Methods

Rutger A. Biezemans, Claude Le Bris, Frédéric Legoll +1

Multiscale Finite Element Methods (MsFEMs) are now well-established finite element type approaches dedicated to multiscale problems. They first compute local, oscillatory, problem-…

math.NA2022

Inexpensive polynomial-degree-robust equilibrated flux a posteriori estimates for isogeometric analysis

Gregor Gantner, Martin Vohralík

We consider isogeometric discretizations of the Poisson model problem, focusing on high polynomial degrees and strong hierarchical refinements. We derive a posteriori error estimat…

math.NA2022★ 6 cited

Numerical stability and efficiency of response property calculations in density functional theory

Eric Cancès, Michael F. Herbst, Gaspard Kemlin +2

Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually…

math.NA2022★ 10 cited

Improved rates for a space-time FOSLS of parabolic PDEs

Gregor Gantner, Rob Stevenson

We consider the first-order system space-time formulation of the heat equation introduced in [Bochev, Gunzburger, Springer, New York (2009)], and analyzed in [Führer, Karkulik, Com…