'Hartree' presentation slideshows

Is QMC delivering its early promises?

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CHEM 938: Density Functional Theory

CHEM 938: Density Functional Theory. Functionals. January 26, 2010. Basic Details of DFT. recall from last lecture. we want to minimize the Kohn-Sham energy functional:. by optimizing a set of orbitals :. to get at the correct density for the system. Basic Details of DFT.

1.3k views • 46 slides

The Nuclear Symmetry Energy and Neutron Star Crusts

The Nuclear Symmetry Energy and Neutron Star Crusts. Collaborators ? Wei-Zhou Jiang (South-East U.) Che Ming Ko and Jun Xu (TAMU) Bao-An Li (TAMU-Commerce)

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More basics of DFT

More basics of DFT. Kieron Burke and friends UC Irvine Physics and Chemistry . References for ground-state DFT. ABC of DFT , by KB and Rudy Magyar, http://dft.uci.edu A Primer in Density Functional Theory , edited by C. Fiolhais et al. (Springer- Verlag , NY, 2003)

435 views • 31 slides

Computational Physics (Lecture 8)

Computational Physics (Lecture 8) . PHY4370. Eigen Value Problems. Very Important in physics. Ax = ? x ? is the eigenvalue corresponding to eigenvector x of the matrix A, determined from the secular equation | A - ? I |=0 I is a unit matrix.

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5. Project planning and management

5. Project planning and management. Role of a manager Charts and Critical Path Analysis Estimation Techniques Monitoring. Role of a manager. Directs resources for the achievement of goals LEADER also provides Vision Inspiration Rises above the usual No one right way to manage.

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PHY 741 Quantum Mechanics 12-12:50 PM MWF Olin 103 Plan for Lecture 18: Shankar, Chapter 13

PHY 741 Quantum Mechanics 12-12:50 PM MWF Olin 103 Plan for Lecture 18: Shankar, Chapter 13 Approximate eigenstates of multielectron atoms Hartree-Fock approximation Density functional approximation. For Hydrogen atom:. Hydrogen atom eigenvalues --.

430 views • 23 slides

New Developments in Molecular Orbital Theory

New Developments in Molecular Orbital Theory. 20131006 ???. The use of molecular symmetry in the HF treatment of a closed-shell ground state. When a molecule has symmetry, group theory provides a powerful means of simplifying the problem of finding the exact electronic wave functions.

305 views • 20 slides

James Colgan, Honglin Zhang, Christopher Fontes, and Joe Abdallah,

Calculation of atomic collision data for heavy elements using perturbative and non-perturbative techniques. James Colgan, Honglin Zhang, Christopher Fontes, and Joe Abdallah, Los Alamos National Laboratory, NM, USA. Layout of Talk. Atomic data needed What elements we aim to examine

336 views • 20 slides

Quantum Theory of Solids

Quantum Theory of Solids. Mervyn Roy (S6 ) www2.le.ac.uk/departments/physics/people/mervynroy. Course Outline. Introduction and background The many-electron wavefunction - Introduction to quantum chemistry ( Hartree , HF, and CI methods) Introduction to density functional theory (DFT)

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Agenda

Introduction to Hartree Centre Resources: IBM iDataPlex Cluster and Training Workstations Rob Allan Scientific Computing Department STFC Daresbury Laboratory also ack: Crispin Keable (IBM). Agenda. 09:30 - 10:00 Coffee ( In the breakout room next door to the training suite )

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188 views • 10 slides

Hartree self-consistent method

Hartree self-consistent method. H-SCF. Guess at initial g i. Compute. Compute. Solve for. Converged?. Not yet. Yes. DONE. Note ! We cannot compute the total energy simply as. Energy.

452 views • 8 slides

Chemistry 6440 / 7440

Chemistry 6440 / 7440. One Electron Properties. Molecular Orbital Plots. plot a surface where | ? i (r)| 2 = c ? i (r) can have positive and negative values shade in different colors only the change in sign matters, not the absolute sign. Population Analysis.

178 views • 7 slides