39 Castep PPTs View free & download

4'1 Introduction to CASTEP 1 PowerPoint PPT Presentation

4'1 Introduction to CASTEP 1 - Typical applications involve studies of surface chemistry, structural properties, ... choose a better element as a B-site dopant in SrTiO3 to lower the oxygen ion ...

Typical applications involve studies of surface chemistry, structural properties, ... choose a better element as a B-site dopant in SrTiO3 to lower the oxygen ion ...

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Calculations of NMR chemical shifts in solids PowerPoint PPT Presentation

Calculations of NMR chemical shifts in solids - Calculations of NMR chemical shifts in solids Peter Blaha Institute of Materials Chemistry TU Vienna, Austria WIEN2k vs. CASTEP comparison s s NMR measures the ...

Calculations of NMR chemical shifts in solids Peter Blaha Institute of Materials Chemistry TU Vienna, Austria WIEN2k vs. CASTEP comparison s s NMR measures the ...

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Modelling Interatomic Forces Progress and Challenges PowerPoint PPT Presentation

Modelling Interatomic Forces Progress and Challenges - Why make simple models at all when you have ABINIT, CASTEP, CONQUEST, NEWTEP, ... Medieval Renaissance Baroque Romantic. But not too simple! ...

Why make simple models at all when you have ABINIT, CASTEP, CONQUEST, NEWTEP, ... Medieval Renaissance Baroque Romantic. But not too simple! ...

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Laboratory of High-Power PowerPoint PPT Presentation

Laboratory of High-Power - PICS3D simulation program (Vertical-cavity surface-emitting laser (VCSEL), distributed Bragg reflectors (DBR) ) CASTEP simulation program (band structures, ...

PICS3D simulation program (Vertical-cavity surface-emitting laser (VCSEL), distributed Bragg reflectors (DBR) ) CASTEP simulation program (band structures, ...

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Thermodynamics of oxygen defective TiO2-x : The Magneli phases. PowerPoint PPT Presentation

Thermodynamics of oxygen defective TiO2-x : The Magneli phases. - Antiphase boundaries (dislocation) acts as high conductivity paths for titanium. ... and low oxygen chemical potential, titanium interstitials proved to be the ...

Antiphase boundaries (dislocation) acts as high conductivity paths for titanium. ... and low oxygen chemical potential, titanium interstitials proved to be the ...

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Ab Initio Thermodynamics PowerPoint PPT Presentation

Ab Initio Thermodynamics - Ab Initio Thermodynamics Leandro Liborio Computational Materials Science Group MSSC2008 Ab Initio Modelling in Solid State Chemistry Experimental Motivation c(4x2 ...

Ab Initio Thermodynamics Leandro Liborio Computational Materials Science Group MSSC2008 Ab Initio Modelling in Solid State Chemistry Experimental Motivation c(4x2 ...

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Sn - Density Functional Theory 15.11.2006 A long way in 80 years L. de Broglie Nature 112, 540 (1923). Quantum Mechanics Technology Greatest Revolution of the ...

Density Functional Theory 15.11.2006 A long way in 80 years L. de Broglie Nature 112, 540 (1923). Quantum Mechanics Technology Greatest Revolution of the ...

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Hydrogen Storage in Ti-doped NaAlH4 PowerPoint PPT Presentation

Hydrogen Storage in Ti-doped NaAlH4 - Conversion. Applications. Hydrogen Storage Methods. High ... Weight H. Method. Reversible Hydrogen Exchange in Metal Hydrides. H2 absorbed under pressure ...

Conversion. Applications. Hydrogen Storage Methods. High ... Weight H. Method. Reversible Hydrogen Exchange in Metal Hydrides. H2 absorbed under pressure ...

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Adsorbate Influence on the Magnetism of Ultrathin Co/Cu Systems PowerPoint PPT Presentation

Adsorbate Influence on the Magnetism of Ultrathin Co/Cu Systems - ... xml _rels/.rels ppt/diagrams/data1.xml ppt/diagrams/data15.xml ppt ... data13.xml ppt/diagrams/data19.xml ppt/diagrams/data20.xml ppt/diagrams/data17. ...

... xml _rels/.rels ppt/diagrams/data1.xml ppt/diagrams/data15.xml ppt ... data13.xml ppt/diagrams/data19.xml ppt/diagrams/data20.xml ppt/diagrams/data17. ...

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ClayPoly Project PowerPoint PPT Presentation

ClayPoly Project - Objective 5 - Systematic Monte Carlo calculations ... A new code, Towhee, will allow us to extend these studies to very large systems. ...

Objective 5 - Systematic Monte Carlo calculations ... A new code, Towhee, will allow us to extend these studies to very large systems. ...

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Inspur%20group PowerPoint PPT Presentation

Inspur%20group - ulimit -s unlimited alias octave=

ulimit -s unlimited alias octave=

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Introduction to PAW method PowerPoint PPT Presentation

Introduction to PAW method - Introduction to PAW method ( Report on VASP workshop in Vienna ) Density Functional Theory and Pseudopotential Basic Concept of Projector Augmented Wave

Introduction to PAW method ( Report on VASP workshop in Vienna ) Density Functional Theory and Pseudopotential Basic Concept of Projector Augmented Wave

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The early stages of polar ZnO growth on Ag(111) PowerPoint PPT Presentation

The early stages of polar ZnO growth on Ag(111) - Heat-loss through windows increases the amount of energy needed to regulate ... Conduction and convection are minimised by filling the cavity with argon, so ...

Heat-loss through windows increases the amount of energy needed to regulate ... Conduction and convection are minimised by filling the cavity with argon, so ...

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Sn - Density Functional Theory 15.11.2006 A long way in 80 years L. de Broglie Nature 112, 540 (1923). Quantum Mechanics Technology Greatest Revolution of the ...

Density Functional Theory 15.11.2006 A long way in 80 years L. de Broglie Nature 112, 540 (1923). Quantum Mechanics Technology Greatest Revolution of the ...

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DFT, Monte-Carlo and classical simulation studies of crystals, surfaces and zeolites PowerPoint PPT Presentation

DFT, Monte-Carlo and classical simulation studies of crystals, surfaces and zeolites - DFT, Monte-Carlo and classical simulation studies of crystals, surfaces and zeolites Overview Molecular Mechanics Theory Binding of molecules to surfaces Monte-Carlo ...

DFT, Monte-Carlo and classical simulation studies of crystals, surfaces and zeolites Overview Molecular Mechanics Theory Binding of molecules to surfaces Monte-Carlo ...

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Pr - Title: Pr sentation PowerPoint Author: Armel Last modified by: Armel Le Bail Created Date: 11/17/2004 2:54:31 PM Document presentation format: Affichage l' cran

Title: Pr sentation PowerPoint Author: Armel Last modified by: Armel Le Bail Created Date: 11/17/2004 2:54:31 PM Document presentation format: Affichage l' cran

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Computational prediction on the interface structure of SiCSiO2CuCu2O composites from first principle PowerPoint PPT Presentation

Computational prediction on the interface structure of SiCSiO2CuCu2O composites from first principle - The wetting and bonding between SiC and Cu was the most concern in the ... 1. Which interface is the favorite one? ... dynamics were used to determine oxide ...

The wetting and bonding between SiC and Cu was the most concern in the ... 1. Which interface is the favorite one? ... dynamics were used to determine oxide ...

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Prsentation PowerPoint - Prsentation PowerPoint

Prsentation PowerPoint

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Bridging%20Time%20and%20Length%20Scales%20in%20Materials%20Science%20and%20Biophysics PowerPoint PPT Presentation

Bridging%20Time%20and%20Length%20Scales%20in%20Materials%20Science%20and%20Biophysics - Title: Hands-on Introduction to Electronic Structure and Thermodynamics Calculations of Real Materials Author: Richard Martin Last modified by

Title: Hands-on Introduction to Electronic Structure and Thermodynamics Calculations of Real Materials Author: Richard Martin Last modified by

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Prsentation PowerPoint - Prsentation PowerPoint

Prsentation PowerPoint

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Materials Theory and Computation PowerPoint PPT Presentation

Materials Theory and Computation - S. V. Khare Department of Physics and Astronomy University of Toledo, Ohio 2. Department of Electrical Engineering and Computer Science University of Toledo, Ohio

S. V. Khare Department of Physics and Astronomy University of Toledo, Ohio 2. Department of Electrical Engineering and Computer Science University of Toledo, Ohio

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Algorithms for Total Energy and Forces in CondensedMatter DFT codes PowerPoint PPT Presentation

Algorithms for Total Energy and Forces in CondensedMatter DFT codes - Algorithms for Total Energy and Forces in Condensed-Matter DFT codes ... Quickstep, ... 4. 5x103...5x105. 100..200. CP-PAW, VASP, abinit. 3 ~1000 ~50. TB-LMTO. 2 ...

Algorithms for Total Energy and Forces in Condensed-Matter DFT codes ... Quickstep, ... 4. 5x103...5x105. 100..200. CP-PAW, VASP, abinit. 3 ~1000 ~50. TB-LMTO. 2 ...

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Federating the TeraGrid with European Grids for Large Scale Molecular Dynamics Investigations of Cla - Federating the TeraGrid with European Grids for Large Scale Molecular Dynamics Investigations of Cla

Federating the TeraGrid with European Grids for Large Scale Molecular Dynamics Investigations of Cla

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Presentacin de PowerPoint PowerPoint PPT Presentation

Presentacin de PowerPoint - Calculation of optical properties and macroscopic ... At the moment just the 'scissor operator' to correct excitation. energies. Diamond and Silicon ...

Calculation of optical properties and macroscopic ... At the moment just the 'scissor operator' to correct excitation. energies. Diamond and Silicon ...

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Pr - Universit du Maine, Laboratoire des oxydes et Fluorures, CNRS UMR ... Limitations actuelles - Confirmation des pr dictions - Conclusions. INTRODUCTION ...

Universit du Maine, Laboratoire des oxydes et Fluorures, CNRS UMR ... Limitations actuelles - Confirmation des pr dictions - Conclusions. INTRODUCTION ...

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Diapositiva%201 PowerPoint PPT Presentation

Diapositiva%201 - 'Obtenci n te rica de la estructura de los materiales: Los c lculos ab initio' ... The FANTOM program. The FlexX program (protein-ligand docking) ...

'Obtenci n te rica de la estructura de los materiales: Los c lculos ab initio' ... The FANTOM program. The FlexX program (protein-ligand docking) ...

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eScience for materials research with intensive computational, data and collaborative requirements Ma PowerPoint PPT Presentation

eScience for materials research with intensive computational, data and collaborative requirements Ma - ... f 3 f ff fff3f3 33 3f333 f3 f 3 f 3 f 3 f f ... f 3 f f f f ff 3f f ff fff3ff f f f ff 3f ff ffff fffff3fff3 f3 ...

... f 3 f ff fff3f3 33 3f333 f3 f 3 f 3 f 3 f f ... f 3 f f f f ff 3f f ff fff3ff f f f ff 3f ff ffff fffff3fff3 f3 ...

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The UCL Condor Pool Experience PowerPoint PPT Presentation

The UCL Condor Pool Experience - 1. Department of Earth Sciences, University College London, Gower Street, London ... PCs are all thin client 'WTS' machines with network bootable operating systems. ...

1. Department of Earth Sciences, University College London, Gower Street, London ... PCs are all thin client 'WTS' machines with network bootable operating systems. ...

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Data, Data Everywhere But Which of it to Use The Need for Data Validation and Accountability in Labo PowerPoint PPT Presentation

Data, Data Everywhere But Which of it to Use The Need for Data Validation and Accountability in Labo - Courtesy of Dr. Ian SIms. But extrapolation to lower temperature can be ... It is common for high temperature ( 250 K) rate data to fit the Arrhenius expression ...

Courtesy of Dr. Ian SIms. But extrapolation to lower temperature can be ... It is common for high temperature ( 250 K) rate data to fit the Arrhenius expression ...

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DANSE - Materials Science and Applied Physics. California Institute of ... visualization of science trends, not data trends e.g., see ... New science by ...

Materials Science and Applied Physics. California Institute of ... visualization of science trends, not data trends e.g., see ... New science by ...

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Band Gap Bowing Parameter of The Strained Nitride Semiconductor Materials PowerPoint PPT Presentation

Band Gap Bowing Parameter of The Strained Nitride Semiconductor Materials - The band-gap energy and top valance band width at the G point as functions of ... results show that the band-gap energy, the bowing parameter, and the top valance ...

The band-gap energy and top valance band width at the G point as functions of ... results show that the band-gap energy, the bowing parameter, and the top valance ...

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Using HTC grid infrastructures: practical experiences from the eminerals project Mark Calleja proxy PowerPoint PPT Presentation

Using HTC grid infrastructures: practical experiences from the eminerals project Mark Calleja proxy - ... sweep of temperature using ossia. RDatasetID = 263. AgentXdefault = trans. ... 'Code name' content='ossia' ... parameter dictRef='ossia:NumberOfSteps' name ...

... sweep of temperature using ossia. RDatasetID = 263. AgentXdefault = trans. ... 'Code name' content='ossia' ... parameter dictRef='ossia:NumberOfSteps' name ...

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Atomic scale understandings on hydrogen behavior in Li2O toward a multiscale modeling PowerPoint PPT Presentation

Atomic scale understandings on hydrogen behavior in Li2O toward a multiscale modeling - Movie 1. Li PKA along [110] (PKA energy: 102.9 eV, NEV with 0K initial temp. ... Li vacancy heightens the stability of D (formation of subs. D ...

Movie 1. Li PKA along [110] (PKA energy: 102.9 eV, NEV with 0K initial temp. ... Li vacancy heightens the stability of D (formation of subs. D ...

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Nazim Dugan dugannazgmail'com Introduction to the Diffusion Monte Carlo Method Ioan Kosztin, Byron F PowerPoint PPT Presentation

Nazim Dugan dugannazgmail'com Introduction to the Diffusion Monte Carlo Method Ioan Kosztin, Byron F - Ioan Kosztin, Byron Faber and Klaus Schulten. American Journal of Physics, 64, 1996 ... qmcPACK - University of Illinois at Urbana-Champaign (GPL) ...

Ioan Kosztin, Byron Faber and Klaus Schulten. American Journal of Physics, 64, 1996 ... qmcPACK - University of Illinois at Urbana-Champaign (GPL) ...

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First principles modelling of the electrical properties of nanoscale systems PowerPoint PPT Presentation

First principles modelling of the electrical properties of nanoscale systems - ... SES S SaS SaS SeSzSeScSlSiSgS S S SeSESoS SnSuSlS ?S S S S S_ SPS ... 456789:CDEFGHIJSTUVWXYZcdefghijstuvwxyza a ezecEo nul ? snNRr GpSs tFTO ...

... SES S SaS SaS SeSzSeScSlSiSgS S S SeSESoS SnSuSlS ?S S S S S_ SPS ... 456789:CDEFGHIJSTUVWXYZcdefghijstuvwxyza a ezecEo nul ? snNRr GpSs tFTO ...

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Folie 1 - compute work function: electrostatic potential at infinity, minus Fermi energy ... Spin density at selected point difficult (e.g. Fermi contact coupling) ...

compute work function: electrostatic potential at infinity, minus Fermi energy ... Spin density at selected point difficult (e.g. Fermi contact coupling) ...

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Production Cyberenvironment for a A Computational Chemistry Grid PRAGMA13, NCSA 26 Sep 07 PowerPoint PPT Presentation

Production Cyberenvironment for a A Computational Chemistry Grid PRAGMA13, NCSA 26 Sep 07 - Production Cyberenvironment for a A Computational Chemistry Grid PRAGMA13, NCSA 26 Sep 07 Sudhakar Pamidighantam NCSA, University of Illinois at

Production Cyberenvironment for a A Computational Chemistry Grid PRAGMA13, NCSA 26 Sep 07 Sudhakar Pamidighantam NCSA, University of Illinois at

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Semantic Chemical Publishing PowerPoint PPT Presentation

Semantic Chemical Publishing - Unilever Centre for Molecular Informatics, University of Cambridge, ... xhtml/ mathml/ svg/ cml/ animl/ thermoml/ XML Datument. The Datument. 1. 2 ...

Unilever Centre for Molecular Informatics, University of Cambridge, ... xhtml/ mathml/ svg/ cml/ animl/ thermoml/ XML Datument. The Datument. 1. 2 ...

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hp Itanium 2based solutions Launch PowerPoint PPT Presentation

hp Itanium 2based solutions Launch - Press Presentation ... press presentation small file v1.3 hp restricted june 21, 2002 non ... press presentation small file v1.3 hp restricted june ...

Press Presentation ... press presentation small file v1.3 hp restricted june 21, 2002 non ... press presentation small file v1.3 hp restricted june ...

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Castep PowerPoint PPT Presentations