John E. Pask

MaRDI QIDQ1986387zbMATH OpenFDO

List of research outcomes

This list is not complete and representing at the moment only items from zbMATH Open and arXiv. We are working on additional sources - please check back here soon!

Publication	Date of Publication	Type
Spectral scheme for atomic structure calculations in density functional theory Computer Physics Communications	2025-01-27	Paper
High-order finite element method for atomic structure calculations Computer Physics Communications	2024-03-28	Paper
SQDFT: spectral quadrature method for large-scale parallel \(\mathcal{O}(N)\) Kohn-Sham calculations at high temperature Computer Physics Communications	2023-06-09	Paper
Alternating Anderson-Richardson method: an efficient alternative to preconditioned Krylov methods for large, sparse linear systems Computer Physics Communications	2023-05-05	Paper
Orbital-enriched flat-top partition of unity method for the Schrödinger eigenproblem Computer Methods in Applied Mechanics and Engineering	2020-04-08	Paper
Convergence analysis of a locally accelerated preconditioned steepest descent method for Hermitian-definite generalized eigenvalue problems Journal of Computational Mathematics	2019-06-21	Paper
Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations Journal of Computational Physics	2017-12-14	Paper
Anderson acceleration of the Jacobi iterative method: an efficient alternative to Krylov methods for large, sparse linear systems Journal of Computational Physics	2016-12-20	Paper
Spectral quadrature method for accurate \(\mathcal{O}(N)\) electronic structure calculations of metals and insulators Computer Physics Communications	2016-12-14	Paper
Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations Journal of Computational Physics	2016-12-05	Paper
A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix Journal of Computational Physics	2016-12-05	Paper
\texttt{Dftatom}: a robust and general Schrödinger and Dirac solver for atomic structure calculations Computer Physics Communications	2014-04-15	Paper
Efficient adaptive integration of functions with sharp gradients and cusps in n-dimensional parallelepipeds International Journal for Numerical Methods in Engineering	2012-12-29	Paper
Classical and enriched finite element formulations for Bloch-periodic boundary conditions International Journal for Numerical Methods in Engineering	2009-03-24	Paper
Finite-element methods in electronic-structure theory Computer Physics Communications	2002-05-14	Paper

Research outcomes over time

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