'Quantum chemistry' diaporamas de présentation

Welcome to the Common Component Architecture Tutorial

Welcome to the Common Component Architecture Tutorial. Eighth DOE ACTS Collection Workshop 24 August 2007. Agenda & Table of Contents. Who We Are: The Common Component Architecture (CCA) Forum. Combination of standards body and user group for the CCA

1.7k views • 155 slides

Car-Parrinello Molecular Dynamics Simulations (CPMD): Basics

Car-Parrinello Molecular Dynamics Simulations (CPMD): Basics. Ursula Rothlisberger EPFL Lausanne, Switzerland. Literature Car-Parrinello:. R. Car and M. Parrinello A unified approach for molecular dynamics and density functional Phys.Rev.Lett. 55, 2471 (1985).

1.53k views • 71 slides

Electronic Structure Studies of Semiconductor Surface Chemistry using Cluster Models

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QM /MM C alculations and A pplications to Biophysics

QM /MM C alculations and A pplications to Biophysics. Marcus Elstner Physical and Theoretical Chemistry, Technical Universi ty of Braunschweig. N. Proteins, DNA, lipids. Computational challenge. ~ 1.000-10.000 atoms in protein ~ ns molecular dynamics simulation

694 views • 55 slides

40 years of quantum chemistry from polywater to the real stuff

400 views • 30 slides

Restricted and Unrestricted Hartree-Fock method

Restricted and Unrestricted Hartree-Fock method. Sudarshan Dhungana Phys790 Seminar (Feb15,2007). OVERVIEW. Introduction Approximations Hartree and Hartree-Fock methods Derivation of HF equations Basis functions Solution of RHF equation Results Advantages and Disadvantages References.

1.75k views • 29 slides

Quantum Chemistry / Quantum Mechanics Density Functional Theory

Quantum Chemistry / Quantum Mechanics Density Functional Theory. Background. 1920s : Introduction of the Thomas-Fermi model. 1964 : Hohenberg-Kohn paper proving existence of exact DF. 1965 : Kohn-Sham scheme introduced. 1970s and early 80s : LDA. DFT becomes useful.

938 views • 26 slides

Parallel Software for SemiDefinite Programming with Sparse Schur Complement Matrix

Parallel Software for SemiDefinite Programming with Sparse Schur Complement Matrix. Makoto Yamashita @ Tokyo-Tech Katsuki Fujisawa @ Chuo University Mituhiro Fukuda @ Tokyo-Tech Yoshiaki Futakata @ University of Virginia Kazuhiro Kobayashi @ National Maritime Research Institute

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373 views • 22 slides

Improving description of the potential energy surfaces with self interaction free density functional theory

Improving description of the potential energy surfaces with self interaction free density functional theory. I am on the Web: http://www.cobalt.chem.ucalgary.ca/ps/posters/SIC-Barriers/. S. Patchkovskii and T. Ziegler.

702 views • 20 slides

Bandstructures in Semiconductors

Bandstructures in Semiconductors. Realistic Bandstructures for Semiconductors. Bandstructure Theory Methods are Highly Computational .

423 views • 19 slides

ERT 108 Physical Chemistry INTRODUCTION

ERT 108 Physical Chemistry INTRODUCTION. by Miss Anis Atikah binti Ahmad. COURSE STRUCTURE. Course : Physical Chemistry Course Code: ERT 108 Course Type: Core Unit : 3 Pre-requisite of ERT 206 Thermodynamics Lecturers: Miss Anis Atikah binti Ahmad Dr Mohd Irfan Hatim.

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Powerpoint Templates

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Porting of Astronomy & Astrophysics and Quantum Chemistry Applications

Porting of Astronomy & Astrophysics and Quantum Chemistry Applications. IFCA - CSIC Santander. Background. CSIC : Spanish National Research Council Largest public entity in Spain dedicated to research Multidisplicinar ( http://www.csic.es ) : Physics, Chemistry and Materials Science

372 views • 19 slides

While we wait for everyone to arrive, please jot down your syntheses numbers for weeks 1 and 2. Your protocols can be pi

While we wait for everyone to arrive, please jot down your syntheses numbers for weeks 1 and 2. Your protocols can be picked up from the lab before you leave.

271 views • 15 slides

Design and Implementaton of Gaussian Portal on Quantum Chemistry Grid.

Design and Implementaton of Gaussian Portal on Quantum Chemistry Grid. Takeshi Nishikawa, Umpei Nagashima, Satoshi Sekiguchi National Institute of Advanced Industrial Science and Technology(AIST) Contact: t.nishikawa@aist.go.jp http://unit.aist.go.jp/grid/QCGrid/.

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Leibniz Supercomputing Centre Garching/Munich

Leibniz Supercomputing Centre Garching/Munich. Matthias Brehm HPC Group. Leibniz Supercomputing Centre (LRZ) Bavarian Academy of Sciences and Humanities. Computing Centre (~175 employees) for Munich Universities All kinds of IT services and support Capacity computing, (Virtual) servers

177 views • 5 slides

New methods for Quantum Chemistry Andrew J. Millis, Columbia University, DMR 1006282

New methods for Quantum Chemistry Andrew J. Millis, Columbia University, DMR 1006282.

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2005 Materials Computation Center External Board Meeting

Motivations and goals.

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STUDIES ON TAUTOMERISM Energies and dynamics

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