Add to ORKGWe present a quadratic Finite Elements approach to discretize the Kohn-Sham equations on structured non-uniform meshes. A multigrid FAC preconditioner is proposed to iteratively solve the equations by an accelerated steepest descent scheme. The method was implemented using SAMRAI, a parallel software infrastructure for general AMR applications. Examples of applications to small nanoclusters calculations are presented
IONS AND COMPUTATIONAL ISSUES IN PARALLEL STRUCTURED ADAPTIVE MESH METHODS FOR ELECTRONIC STRUCTURE ...
We present the implementation of a fast real-space algorithm for density functional calculations for...
A linear scaling approach for general and accurate pseudopotential Density Functional Theory calcula...
We present a quadratic Finite Element approach to discretize the Kohn-Sham equations on structured n...
Simulations of materials from first principles have improved drastically over the last few decades, ...
This dissertation is organized as follows. Beginning with physical background discussions of many-bo...
This dissertation is organized as follows. Beginning with physical background discussions of many-bo...
Simulations of materials from first-principles have improved drastically over the last decades, bene...
We discuss recent developments in finite-element (FE) based methods for the solution of the Kohn-Sha...
Summary: In this paper, details of an implementation of a numerical code for computing the Kohn–Sh...
We present a real-space, non-periodic, finite-element formulation for Kohn–Sham density functional t...
First-principles electronic structure calculations are a popular tool for understanding and predicti...
A general real-space multigrid algorithm for the self-consistent solution of the Kohn-Sham equations...
This is the published version. Copyright 2010 Society for Industrial and Applied MathematicsThe goal...
From the single hydrogen to proteins in the hundreds of thousands of kilodaltons, scientists can use...
IONS AND COMPUTATIONAL ISSUES IN PARALLEL STRUCTURED ADAPTIVE MESH METHODS FOR ELECTRONIC STRUCTURE ...
We present the implementation of a fast real-space algorithm for density functional calculations for...
A linear scaling approach for general and accurate pseudopotential Density Functional Theory calcula...
We present a quadratic Finite Element approach to discretize the Kohn-Sham equations on structured n...
Simulations of materials from first principles have improved drastically over the last few decades, ...
This dissertation is organized as follows. Beginning with physical background discussions of many-bo...
This dissertation is organized as follows. Beginning with physical background discussions of many-bo...
Simulations of materials from first-principles have improved drastically over the last decades, bene...
We discuss recent developments in finite-element (FE) based methods for the solution of the Kohn-Sha...
Summary: In this paper, details of an implementation of a numerical code for computing the Kohn–Sh...
We present a real-space, non-periodic, finite-element formulation for Kohn–Sham density functional t...
First-principles electronic structure calculations are a popular tool for understanding and predicti...
A general real-space multigrid algorithm for the self-consistent solution of the Kohn-Sham equations...
This is the published version. Copyright 2010 Society for Industrial and Applied MathematicsThe goal...
From the single hydrogen to proteins in the hundreds of thousands of kilodaltons, scientists can use...
IONS AND COMPUTATIONAL ISSUES IN PARALLEL STRUCTURED ADAPTIVE MESH METHODS FOR ELECTRONIC STRUCTURE ...
We present the implementation of a fast real-space algorithm for density functional calculations for...
A linear scaling approach for general and accurate pseudopotential Density Functional Theory calcula...