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The top documents tagged [exchange correlation]

FULL-POTENTIAL PROGRAM PACKAGE "LMTART 6.20" USER's MANUAL
FULL-POTENTIAL PROGRAM PACKAGE "LMTART 6.20" USER's MANUAL
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Introduction to Density Functional Theory Ronald Cohen Geophysical Laboratory Carnegie Institution of Washington cohen@gl.ciw.edu 2012 Summer School on
Introduction to Density Functional Theory Ronald Cohen Geophysical Laboratory Carnegie Institution of Washington [email protected] 2012 Summer School on
222 views
Fundamentals of DFT R. Wentzcovitch U of Minnesota VLab Tutorial Hohemberg-Kohn and Kohn-Sham theorems Self-consistency cycle Extensions of DFT
Fundamentals of DFT R. Wentzcovitch U of Minnesota VLab Tutorial Hohemberg-Kohn and Kohn-Sham theorems Self-consistency cycle Extensions of DFT
216 views
Improved Description of Electron-Plasmon coupling in Green’s function calculations Jianqiang (Sky) ZHOU, Lucia REINING 1ETSF YRM 2014 Rome
Improved Description of Electron-Plasmon coupling in Green’s function calculations Jianqiang (Sky) ZHOU, Lucia REINING 1ETSF YRM 2014 Rome
215 views
Jahn–Teller Distortion in Clusters and Lithiated Manganese Oxides R. Prasad Physics Department, IIT Kanpur Outline 1.Jahn–Teller Effect 2.Clusters 3.Lithiated
Jahn–Teller Distortion in Clusters and Lithiated Manganese Oxides R. Prasad Physics Department, IIT Kanpur Outline 1.Jahn–Teller Effect 2.Clusters 3.Lithiated
237 views
Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method Karlheinz Schwarz Institute of Materials
Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method Karlheinz Schwarz Institute of Materials
224 views
1 Curing NMR with SIC-DFT CSTC’2001, Ottawa Curing difficult cases in magnetic properties prediction with SIC-DFT S. Patchkovskii, J. Autschbach, and T
1 Curing NMR with SIC-DFT CSTC’2001, Ottawa Curing difficult cases in magnetic properties prediction with SIC-DFT S. Patchkovskii, J. Autschbach, and T
216 views
GGAs: A History P Briddon. Thomas Fermi First attempt to write E[n]. First attempt to write E[n]. An early DFT. An early DFT. Issue with KE: Used n 5/3
GGAs: A History P Briddon. Thomas Fermi First attempt to write E[n]. First attempt to write E[n]. An early DFT. An early DFT. Issue with KE: Used n 5/3
221 views
Fundamentals of DFT R. Wentzcovitch U of Minnesota VLab Tutorial
Fundamentals of DFT R. Wentzcovitch U of Minnesota VLab Tutorial
56 views
Effects of Si on the Vibrational and Thermal Properties of the Clathrates A 8 Ga 16 Si x Ge 30-x (A = Ba, Sr) For more details: See Emmanuel N. Nenghabi
Effects of Si on the Vibrational and Thermal Properties of the Clathrates A 8 Ga 16 Si x Ge 30-x (A = Ba, Sr) For more details: See Emmanuel N. Nenghabi
214 views
The eggbox effect: converging the mesh cutoff Objectives - study the convergence of the energy and the forces with respect to the real space grid
The eggbox effect: converging the mesh cutoff Objectives - study the convergence of the energy and the forces with respect to the real space grid
219 views
Javier Junquera
Javier Junquera
42 views