This is all data associated with the publication "Computing the self-consistent field in Kohn-Sham density functional theory". Included are the scripts to obtain the data, the test suite on which the scripts should be run, and the efficiency and robustness scores that were obtained for each method. See also the README file
We outline a new approach for the calculation of higher-order molecular properties for self-consiste...
The `forward problem' of ground-state density functional theory (DFT) constitutes finding the ground...
International audienceWe present an algorithm and its parallel implementation for solving a self con...
A new framework is presented for evaluating the performance of self-consistent field methods in Kohn...
A new framework is presented for evaluating the performance of self-consistent field methods in Kohn...
International audienceWe propose a novel adaptive damping algorithm for the self-consistent field (S...
Input files that are required to perform the SCFT calculations using the open source package called ...
This repository contains the Kohn-Sham density functional theory (KS-DFT) and path-integral Monte-Ca...
It is well known that the self-consistent field (SCF) iteration for solving the Kohn-Sham (KS) equat...
The Hohenberg-Kohn theorem of the density functional theory (DFT) is extended by modifying the Levy ...
The Hohenberg-Kohn theorem of the density functional theory (DFT) is extended by modifying the Levy ...
A uniform derivation of the self-consistent field equations in a finite basis set is presented. Both...
The development of density functional theory and its applications made it necessary to improve the r...
This thesis is part of an effort to enable large-scale Hartree-Fock/Kohn-Sham (HF/KS) calculations. ...
3.1. Solving the Kohn-Sham equation using a basis set expansion.....................9 3.1.1. Basis s...
We outline a new approach for the calculation of higher-order molecular properties for self-consiste...
The `forward problem' of ground-state density functional theory (DFT) constitutes finding the ground...
International audienceWe present an algorithm and its parallel implementation for solving a self con...
A new framework is presented for evaluating the performance of self-consistent field methods in Kohn...
A new framework is presented for evaluating the performance of self-consistent field methods in Kohn...
International audienceWe propose a novel adaptive damping algorithm for the self-consistent field (S...
Input files that are required to perform the SCFT calculations using the open source package called ...
This repository contains the Kohn-Sham density functional theory (KS-DFT) and path-integral Monte-Ca...
It is well known that the self-consistent field (SCF) iteration for solving the Kohn-Sham (KS) equat...
The Hohenberg-Kohn theorem of the density functional theory (DFT) is extended by modifying the Levy ...
The Hohenberg-Kohn theorem of the density functional theory (DFT) is extended by modifying the Levy ...
A uniform derivation of the self-consistent field equations in a finite basis set is presented. Both...
The development of density functional theory and its applications made it necessary to improve the r...
This thesis is part of an effort to enable large-scale Hartree-Fock/Kohn-Sham (HF/KS) calculations. ...
3.1. Solving the Kohn-Sham equation using a basis set expansion.....................9 3.1.1. Basis s...
We outline a new approach for the calculation of higher-order molecular properties for self-consiste...
The `forward problem' of ground-state density functional theory (DFT) constitutes finding the ground...
International audienceWe present an algorithm and its parallel implementation for solving a self con...