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The top documents tagged [exchangecorrelation]

Review
Review
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Chapter 1. Introduction, perspectives, and aims. On the science of simulation and modelling. Modelling at bulk, meso, and nano scale. (2 hours). Chapter
Chapter 1. Introduction, perspectives, and aims. On the science of simulation and modelling. Modelling at bulk, meso, and nano scale. (2 hours). Chapter
214 views
Density Functional Theory IPAM 20021 Density Functional Theory Richard M. Martin University of Illinois Electron density in La 2 CuO 4 - difference from
Density Functional Theory IPAM 20021 Density Functional Theory Richard M. Martin University of Illinois Electron density in La 2 CuO 4 - difference from
223 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
232 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
Computational Chemistry Molecular Mechanics/Dynamics F = Ma Quantum Chemistry Schr Ö dinger Equation H = E
Computational Chemistry Molecular Mechanics/Dynamics F = Ma Quantum Chemistry Schr Ö dinger Equation H = E
217 views
[doi 10.1146%2Fannurev-physchem-040214-121420] A. Pribram-jones; D. A. Gross; K. Burke -- DFT- A Theory Full of Holes.pdf
[doi 10.1146%2Fannurev-physchem-040214-121420] A. Pribram-jones; D. A. Gross; K. Burke -- DFT- A Theory Full of Holes.pdf
32 views
DFT
DFT
23 views
Fast Methods for Coulomb and Exchange Interactions in DFT Calculations MARTIN HEAD-GORDON, Department of Chemistry, University of California, and Chemical
Fast Methods for Coulomb and Exchange Interactions in DFT Calculations MARTIN HEAD-GORDON, Department of Chemistry, University of California, and Chemical
216 views
V. Electrical Properties at Surfaces. Interface: two different bulk materials are brought together to form an interface The abrupt change of electronic
V. Electrical Properties at Surfaces. Interface: two different bulk materials are brought together to form an interface The abrupt change of electronic
212 views
Density Functional Theory (DFT) DFT is an alternative approach to the theory of electronic structure; electron density plays a central role in DFT. Why
Density Functional Theory (DFT) DFT is an alternative approach to the theory of electronic structure; electron density plays a central role in DFT. Why
249 views
Rattling Atoms in Type I and Type II Clathrate Materials
Rattling Atoms in Type I and Type II Clathrate Materials
51 views