dft.sandia.govDensity-Functional Theory (DFT) – Sandia National Laboratories

Density-Functional Theory (DFT) : Density-Functional Theory (DFT) DFT Overview Texts Presentations Sandia Presentations Codes QUantum Electronic STructure (SeqQuest) SeQuest: Thanks to… SeqQuest News SeqQuest Features SeqQuest Background SeqQuest Bibliography SeqQuest Bug Reports SeqQuest Version History SeqQuest User Guides SeqQuest Input Reference Manual SeqQuest input: Command Options SeqQuest input: Setup phase data SeQuest input – Run Phase SeqQuest Input: Band Structure SeqQuest input – Molecular dynamics SeqQuest input- Geometry relaxation SeqQuest input: Cell Optimization SeqQuest input – NEB transition state finder SeqQuest Analysis Tools PROP1E: populations and density of states SeqQuest Cluster Molecule Tutorial Slab Surface Tutorial for SeqQuest: CO/Ru(0001) Bulk systems tutorial for SeqQuest: Hexagonal GaN SeqQuest NEB Tutorial SeqQuest Programming Style Manual Bulk systems tutorial for SeqQuest: Hexagonal GaN SeqQuest: Job Manual SeqQuest: File Reference Manual SeqQuest Atom Library SeqQuest Atom File Format SeqQuest Build Guide SeqQuest band structure example SeqQuest Electronic Structure Code SeqQuest Developer Guides Socorro Socorro Users Guide Socorro Download Socorro FAQ Socorro Links Socorro Contact Info Socorro Mailing Lists DFT Codes and Websites Functionals Local Density Approximation Meta Generalized Gradient Approximation Generalized Gradient Approximation Hybrids Surface Intrinsic Errors Contact Density-Functional Theory (DFT) This page is intended to provide information useful for people using and/or developing density-functional theory based tools for electronic structure calculations. The main focus will be on usage and development of DFT methods within Sandia. If you want to know more about what we do with DFT at Sandia, view our presentations If you were looking for classical DFT methods for fluids at Sandia, you want to go the fluids DFT site. A good place to look for information about electronic structure methods that is not yet on these pages is ElectronicStructure.org...