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WIEN2k software package PowerPoint PPT Presentation
WIEN2k software package - WIEN2k software package An Augmented Plane Wave Plus Local Orbital Program for Calculating Crystal Properties Peter Blaha Karlheinz Schwarz Georg Madsen
WIEN2k software package An Augmented Plane Wave Plus Local Orbital Program for Calculating Crystal Properties Peter Blaha Karlheinz Schwarz Georg Madsen
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WIEN2k- hardware/software PowerPoint PPT Presentation
WIEN2k- hardware/software - WIEN2k- hardware/software WIEN2k runs on any Linux platform from PCs, Macs, workstations, clusters to supercomputers Intel I7 quad (six)-core processors with fast ...
WIEN2k- hardware/software WIEN2k runs on any Linux platform from PCs, Macs, workstations, clusters to supercomputers Intel I7 quad (six)-core processors with fast ...
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Calculation of Solid Properties Using WIEN2k Package PowerPoint PPT Presentation
Calculation of Solid Properties Using WIEN2k Package - Our main purpose is to calculate some solid properties such as: lattice ... Since all the properties depend on the total electronic wave function or the ...
Our main purpose is to calculate some solid properties such as: lattice ... Since all the properties depend on the total electronic wave function or the ...
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????%20Hellmann-Feynman PowerPoint PPT Presentation
????%20Hellmann-Feynman - ... (2002) [5] http://www.wien2k.at/reg_user/textbooks/structure optimization-notes BFGS [1] Broyden, C.G., 1969. A new ...
... (2002) [5] http://www.wien2k.at/reg_user/textbooks/structure optimization-notes BFGS [1] Broyden, C.G., 1969. A new ...
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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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The crystal structure of the III-V semiconductors PowerPoint PPT Presentation
The crystal structure of the III-V semiconductors - The crystal structure of the III-V semiconductors Diamond and Zincblende Lattices Unit cells for silicon (Si) and gallium arsenide (GaAs) Silicon - diamond lattice ...
The crystal structure of the III-V semiconductors Diamond and Zincblende Lattices Unit cells for silicon (Si) and gallium arsenide (GaAs) Silicon - diamond lattice ...
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The FP-LAPW and APW lo methods PowerPoint PPT Presentation
The FP-LAPW and APW lo methods - Describe crystal by small unit cell, which. is repeated in all 3 dimensions ... Industries (Canon, Eastman, Exxon, Fuji, A.D.Little, Mitsubishi, Motorola, NEC, ...
Describe crystal by small unit cell, which. is repeated in all 3 dimensions ... Industries (Canon, Eastman, Exxon, Fuji, A.D.Little, Mitsubishi, Motorola, NEC, ...
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Hier%20Titel%20eingeben PowerPoint PPT Presentation
Hier%20Titel%20eingeben - Title: Hier Titel eingeben Author: Dr. Karl E. Ambrosch Last modified by: Claudia Ambrosch-Draxl Created Date: 1/5/2000 5:03:42 PM Document presentation format
Title: Hier Titel eingeben Author: Dr. Karl E. Ambrosch Last modified by: Claudia Ambrosch-Draxl Created Date: 1/5/2000 5:03:42 PM Document presentation format
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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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From APW to LAPW to (L)APW lo PowerPoint PPT Presentation
From APW to LAPW to (L)APW lo - Title: PowerPoint-Pr sentation Last modified by: Karlheiz Schwarz Created Date: 1/1/1601 12:00:00 AM Document presentation format: On-screen Show
Title: PowerPoint-Pr sentation Last modified by: Karlheiz Schwarz Created Date: 1/1/1601 12:00:00 AM Document presentation format: On-screen Show
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The first principle calculation study on half-metallic spinel PowerPoint PPT Presentation
The first principle calculation study on half-metallic spinel - The first principle calculation study on half-metallic spinel Presenter: Min Feng Advisor: Professor Xu Zuo College of Information Technical Science, Nankai ...
The first principle calculation study on half-metallic spinel Presenter: Min Feng Advisor: Professor Xu Zuo College of Information Technical Science, Nankai ...
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Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW lo) method PowerPoint PPT Presentation
Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW lo) method - Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method Karlheinz Schwarz Institute of Materials Chemistry
Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method Karlheinz Schwarz Institute of Materials Chemistry
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Calculation of x-ray absorption spectra PowerPoint PPT Presentation
Calculation of x-ray absorption spectra - ... http://leonardo.phys.washington.edu/feff/ SPRKKR (Ebert et al., 1998) relativistic olymp.cup.uni-muenchen.de/ak/ebert/SPRKKR/ MXAN (Benfatto et ...
... http://leonardo.phys.washington.edu/feff/ SPRKKR (Ebert et al., 1998) relativistic olymp.cup.uni-muenchen.de/ak/ebert/SPRKKR/ MXAN (Benfatto et ...
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XcrySDen PowerPoint PPT Presentation
XcrySDen - XcrySDen Dankook Univ. Depart of Physics Solid State Physics Lab. Choi hye jin About XCrySDen XCrySDen is a crystalline and molecular structure visualization program ...
XcrySDen Dankook Univ. Depart of Physics Solid State Physics Lab. Choi hye jin About XCrySDen XCrySDen is a crystalline and molecular structure visualization program ...
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Difficulty: how to deal accurately with both the core and valence electrons PowerPoint PPT Presentation
Difficulty: how to deal accurately with both the core and valence electrons - Fundamentals: the quantum-mechanical many-electron problem and the Density Functional Theory approach Javier Junquera Goal: Describe properties of matter from ...
Fundamentals: the quantum-mechanical many-electron problem and the Density Functional Theory approach Javier Junquera Goal: Describe properties of matter from ...
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Slajd 1 PowerPoint PPT Presentation
Slajd 1 - Impurity effect on charge and spin density in -Fe comparison between cellular model, ab initio calculations and M ssbauer spectroscopy data
Impurity effect on charge and spin density in -Fe comparison between cellular model, ab initio calculations and M ssbauer spectroscopy data
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From APW to LAPW to LAPW lo PowerPoint PPT Presentation
From APW to LAPW to LAPW lo - quantum mechanical treatment of the electrons in the presence of nuclei ... a parallelepiped defined by a, b, c, three basis vectors with ...
quantum mechanical treatment of the electrons in the presence of nuclei ... a parallelepiped defined by a, b, c, three basis vectors with ...
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Pr PowerPoint PPT Presentation
Pr - ... atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol Si1 0.58664 0.91965 0.58300 Si Si2 0.25280 0.00153 0.25000 Si O1 0.54670 0 ...
... atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol Si1 0.58664 0.91965 0.58300 Si Si2 0.25280 0.00153 0.25000 Si O1 0.54670 0 ...
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Difficulty: how to deal accurately with both the core and valence electrons PowerPoint PPT Presentation
Difficulty: how to deal accurately with both the core and valence electrons - Fundamentals: the quantum-mechanical many-electron problem and the Density Functional Theory approach Javier Junquera Goal: Describe properties of matter from ...
Fundamentals: the quantum-mechanical many-electron problem and the Density Functional Theory approach Javier Junquera Goal: Describe properties of matter from ...
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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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Electron magnetic circular dichroism PowerPoint PPT Presentation
Electron magnetic circular dichroism - XMCD X-ray magnetic circular dichroism. EMCD electron magnetic circular dichroism ... E.Carlino, M.Fabrizioli, G.Panaccione, G.Rossi, Nature 441, 486 (2006) 20 ...
XMCD X-ray magnetic circular dichroism. EMCD electron magnetic circular dichroism ... E.Carlino, M.Fabrizioli, G.Panaccione, G.Rossi, Nature 441, 486 (2006) 20 ...
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Calculation of xray absorption spectra PowerPoint PPT Presentation
Calculation of xray absorption spectra - V = Vc Vxc DFT LDA Kohn-Sham. V = Vc S Green function theory. f0(r) core ... The dielectric response (x,y) 0|[j(x),j(y)]|0 can be obtained from L. Two-body ...
V = Vc Vxc DFT LDA Kohn-Sham. V = Vc S Green function theory. f0(r) core ... The dielectric response (x,y) 0|[j(x),j(y)]|0 can be obtained from L. Two-body ...
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Vibrational properties of transition metal surfaces PowerPoint PPT Presentation
Vibrational properties of transition metal surfaces - Faculty of Science. Physics Department ... Theory of Condensed Matter Physics: (Bose-Einsten condensation, Quantum field theory) ...
Faculty of Science. Physics Department ... Theory of Condensed Matter Physics: (Bose-Einsten condensation, Quantum field theory) ...
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M. V. Lalic and S. O. Souza PowerPoint PPT Presentation
M. V. Lalic and S. O. Souza - Used as detectors in: scientific research: ... The first principles study of optical properties of BGO and BSO scintillators Author: Milan Last modified by:
Used as detectors in: scientific research: ... The first principles study of optical properties of BGO and BSO scintillators Author: Milan Last modified by:
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Etude%20de%20Fluoroaluminates%20par%20RMN%2019F%20et%2027Al PowerPoint PPT Presentation
Etude%20de%20Fluoroaluminates%20par%20RMN%2019F%20et%2027Al - Configurations possibles du site actif de l'endothiapepsine naturelle ... mod le ONIOM (2 niveaux) Site actif: chimie quantique et Autres: m canique ...
Configurations possibles du site actif de l'endothiapepsine naturelle ... mod le ONIOM (2 niveaux) Site actif: chimie quantique et Autres: m canique ...
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Pr PowerPoint PPT Presentation
Pr - 3- to make a correct job if an editor asks you to. review a manuscript. ... Without chemical restraint, the correct PDF-2 entry is coming at the head of the ...
3- to make a correct job if an editor asks you to. review a manuscript. ... Without chemical restraint, the correct PDF-2 entry is coming at the head of the ...
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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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Diapositive 1 PowerPoint PPT Presentation
Diapositive 1 - Variation de densit d' nergie potentielle avec le d placement de l'oxyg ne dans ... 1) Calculs du tenseur de perm abilit (solidification d'un alliage Al-Cu) ...
Variation de densit d' nergie potentielle avec le d placement de l'oxyg ne dans ... 1) Calculs du tenseur de perm abilit (solidification d'un alliage Al-Cu) ...
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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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Connecting Experiment and Theory across Length and Time-scales Algorithms and Software for Materials Research CyberInfrastructure PowerPoint PPT Presentation
Connecting Experiment and Theory across Length and Time-scales Algorithms and Software for Materials Research CyberInfrastructure - ... ABINIT, chemistry CPL ) Graphical User Interfaces GUIs e.g. JAVA, PERL or XML based: XFORM XHTML International cooperation (e.g. EU: ...
... ABINIT, chemistry CPL ) Graphical User Interfaces GUIs e.g. JAVA, PERL or XML based: XFORM XHTML International cooperation (e.g. EU: ...
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Pr PowerPoint PPT Presentation
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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Prsentation PowerPoint PowerPoint PPT Presentation
Prsentation PowerPoint - Prsentation PowerPoint
Prsentation PowerPoint
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Prsentation PowerPoint PowerPoint PPT Presentation
Prsentation PowerPoint - Prsentation PowerPoint
Prsentation PowerPoint
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Prsentation PowerPoint PowerPoint PPT Presentation
Prsentation PowerPoint - Prsentation PowerPoint
Prsentation PowerPoint
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Utilization of EGEE Grid as a Computational Platform for Chemistry PowerPoint PPT Presentation
Utilization of EGEE Grid as a Computational Platform for Chemistry - (1)ACC CYFRONET AGH, (2)University of Perugia, (3)CESNET, (4) ... accepta- ble? NO. YES. TRAJ: application. using classical. mechanics. calculations. CAVEATS ...
(1)ACC CYFRONET AGH, (2)University of Perugia, (3)CESNET, (4) ... accepta- ble? NO. YES. TRAJ: application. using classical. mechanics. calculations. CAVEATS ...
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PowerPoint PPT Presentation
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1st Summer School in Theoretical and Computational Chemistry of Catalonia PowerPoint PPT Presentation
1st Summer School in Theoretical and Computational Chemistry of Catalonia - The ab-initio' model for atomistic simulations in condensed matter systems - Approximations! ... of DFT, including most relevant references and exercises ...
The ab-initio' model for atomistic simulations in condensed matter systems - Approximations! ... of DFT, including most relevant references and exercises ...
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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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Pr PowerPoint PPT Presentation
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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User view PowerPoint PPT Presentation
User view - biomedical projects: med-austron, projects researching Avian flue ... Use of the Grid to search for drugs against avian flu was widely reported. ...
biomedical projects: med-austron, projects researching Avian flue ... Use of the Grid to search for drugs against avian flu was widely reported. ...
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NSF Activities in Shared Cyberinfrastructure PowerPoint PPT Presentation
NSF Activities in Shared Cyberinfrastructure - PI Peter Honeyman, Michigan, 3 years. 35. Other NMI ... PI Peter Fox, UCAR, 3 years. SEIII Program award 'Dependable Grids' PI Andrew Grimshaw, UVA ...
PI Peter Honeyman, Michigan, 3 years. 35. Other NMI ... PI Peter Fox, UCAR, 3 years. SEIII Program award 'Dependable Grids' PI Andrew Grimshaw, UVA ...
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Hermann Lederer PowerPoint PPT Presentation
Hermann Lederer - Hermann Lederer
Hermann Lederer
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