'Electronic structure theory' presentation slideshows

ELECTRONIC STRUCTURE THEORY

ELECTRONIC STRUCTURE THEORY. Navigating Chemical Compound Space for Materials and Bio Design: Tutorials K. N. Houk Department of Chemistry and Biochemistry UCLA March 16, 2011. Generalities and history Wavefunction electronic structure theory Benchmarking, accuracies

1.25k views • 76 slides

Density Functional Theory An introduction

Quantum ESPRESSO Workshop June 25-29, 2012 The Pennsylvania State University University Park, PA. Density Functional Theory An introduction. Marco Buongiorno Nardelli Department of Physics and Department of Chemistry University of North Texas and Oak Ridge National Laboratory. Overview.

1.8k views • 45 slides

Adaptation of chemical dynamics codes to the GRID

390 views • 28 slides

Theoretical and Computational Materials Science

Theoretical and Computational Materials Science. TETY. Photonic, Phononic and Meta- Materials. Materials Theory. C. Soukoulis. I. Remediakis. M. Kafesaki (to be appointed). G. Kopidakis. Materials Theory Group (est. 2007).

900 views • 27 slides

Theoretical and Computational Materials Science

Theoretical and Computational Materials Science. TETY. Photonic, Phononic and Meta- Materials. Materials Theory. C. Soukoulis. I. Remediakis. M. Kafesaki (to be appointed). G. Kopidakis. Materials Theory Group (est. 2007).

475 views • 27 slides

Jack Simons , Henry Eyring Scientist and Professor Chemistry Department University of Utah

Electronic Structure Theory TSTC Session 6. 1. Born-Oppenheimer approx.- energy surfaces 2. Mean-field (Hartree-Fock) theory- orbitals 3. Pros and cons of HF- RHF, UHF 4. Beyond HF- why? 5. First, one usually does HF-how? 6. Basis sets and notations 7. MPn, MCSCF, CI, CC, DFT

395 views • 26 slides

The Roles of Theoretical and Computational Chemistry in the Chemistry Curriculum and in Research

The Roles of Theoretical and Computational Chemistry in the Chemistry Curriculum and in Research Jack Simons Chemistry Department University of Utah Salt Lake City, Utah http://simons.hec.utah.edu/TheoryPage

713 views • 24 slides

The Roles of Theoretical and Computational Chemistry in the Chemistry Curriculum and in Research

The Roles of Theoretical and Computational Chemistry in the Chemistry Curriculum and in Research. Jack Simons Chemistry Department University of Utah Salt Lake City, Utah. http://simons.hec.utah.edu/TheoryPage.

454 views • 24 slides

Jack Simons , Henry Eyring Scientist and Professor Chemistry Department University of Utah

Electronic Structure Theory Lecture Schedule. 1. Born-Oppenheimer approx.- energy surfaces 2. Mean-field (Hartree-Fock) theory- orbitals 3. Pros and cons of HF- RHF, UHF 4. Beyond HF- why? 5. First, one usually does HF-how? 6. Basis sets and notations 7. MPn, MCSCF, CI, CC, DFT

496 views • 15 slides

Case Studies

Case Studies. Class 5. Computational Chemistry. Structure of molecules and their reactivities Two major areas molecular mechanics electronic structure theory Basic types of calculation Computing the energy of molecular structure Performing geometry optimization (1st derivative)

267 views • 10 slides

Case Studies

Case Studies. Class 5. Computational Chemistry. Structure of molecules and their reactivities Two major areas molecular mechanics electronic structure theory Basic types of calculation Computing the energy of molecular structure Performing geometry optimization (1st derivative)

110 views • 10 slides