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The top documents tagged [gradient approximation]
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gradient approximation
Hydrogen Related Defects (results)
338 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.
229 views
Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method Karlheinz Schwarz Institute of Materials.
223 views
Hongqing Shi and Catherine Stampfl School of Physics, The University of Sydney, Sydney, Australia First-principles Investigation of the Stability of Surface.
214 views
1 Lecture 11: Unsteady Conduction Error Analysis.
227 views
From APW to LAPW to (L)APW+lo
67 views
Mössbauer parameters from DFT-based WIEN2k calculations for extended systems
67 views
Calculations of Hyperfine parameters in solids based on DFT and using WIEN2k
207 views
PRACTICAL OPTIMIZATION OF SIMULATIONS: COMPUTATION AND TOOLS
1.750 views
[doi 10.1146%2Fannurev-physchem-040214-121958] K. Golibrzuch; N. Bartels; D. J. Auerbach; A. M. Wodtke -- The Dynamics of Molecular Interactions and Chemical Reactions at Metal Surfaces-
234 views
An Implicit Corrected SPH Formulation for Thermal Diffusion With Linear Free Surface Boundary
220 views
Fast Marching on Triangulated Domains
32 views
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