93 Tddft PPTs View free & download

Time-Dependent Density Functional Theory (TDDFT) part-2 PowerPoint PPT Presentation

Time-Dependent Density Functional Theory (TDDFT) part-2 - Time-Dependent Density Functional Theory (TDDFT) part-2 Takashi NAKATSUKASA Theoretical Nuclear Physics Laboratory RIKEN Nishina Center Density-Functional Theory (DFT)

Time-Dependent Density Functional Theory (TDDFT) part-2 Takashi NAKATSUKASA Theoretical Nuclear Physics Laboratory RIKEN Nishina Center Density-Functional Theory (DFT)

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TimeDependent Density Functional Theory TDDFT PowerPoint PPT Presentation

TimeDependent Density Functional Theory TDDFT - Time-Dependent Density Functional Theory (TDDFT) Takashi NAKATSUKASA. Theoretical Nuclear Physics Laboratory. RIKEN ... Vautherin & Brink, PRC 5 (1972) 626 ...

Time-Dependent Density Functional Theory (TDDFT) Takashi NAKATSUKASA. Theoretical Nuclear Physics Laboratory. RIKEN ... Vautherin & Brink, PRC 5 (1972) 626 ...

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Time-Dependent Density Functional Theory (TDDFT) part-2 - Time-Dependent Density Functional Theory (TDDFT) part-2 ... Picture of pygmy dipole resonance. n. p. n. Ground state. Protons. Neutrons. Low-energy resonance ...

Time-Dependent Density Functional Theory (TDDFT) part-2 ... Picture of pygmy dipole resonance. n. p. n. Ground state. Protons. Neutrons. Low-energy resonance ...

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Current versus density in TDDFT PowerPoint PPT Presentation

Current versus density in TDDFT - Recent reviews of TDDFT. To appear in Reviews of Computational Chemistry. Road map ... Prodan and Car (arXiv) get good values of from LDA calculations, suggesting no ...

Recent reviews of TDDFT. To appear in Reviews of Computational Chemistry. Road map ... Prodan and Car (arXiv) get good values of from LDA calculations, suggesting no ...

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Real-space multigrid methods for DFT and TDDFT: PowerPoint PPT Presentation

Real-space multigrid methods for DFT and TDDFT: - Real-space multigrid methods for DFT and TDDFT: Tuomas Torsti CSC The finnish IT center for Science Laboratory of Physics, Helsinki University of Technology

Real-space multigrid methods for DFT and TDDFT: Tuomas Torsti CSC The finnish IT center for Science Laboratory of Physics, Helsinki University of Technology

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Electronic Circular Dichroism of Transition Metal Complexes within TDDFT PowerPoint PPT Presentation

Electronic Circular Dichroism of Transition Metal Complexes within TDDFT - To understand, experimental CD spectra, quantum ... Trigonal Dihedral: ... Complexes with Conjugated Ligands (Trigonal Dihedral) M: Fe, Ru, Os. N-N: bpy, phen ...

To understand, experimental CD spectra, quantum ... Trigonal Dihedral: ... Complexes with Conjugated Ligands (Trigonal Dihedral) M: Fe, Ru, Os. N-N: bpy, phen ...

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Using TDDFT to help solve the astrophysical puzzle of interstellar PAHs: PowerPoint PPT Presentation

Using TDDFT to help solve the astrophysical puzzle of interstellar PAHs: - A 'Very Small Grain' component of transiently heated carbonaceous particles was ... Vibronic structure of electronic transitions in the visible for PAHs in our ...

A 'Very Small Grain' component of transiently heated carbonaceous particles was ... Vibronic structure of electronic transitions in the visible for PAHs in our ...

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Recent developments in ADF PowerPoint PPT Presentation

Recent developments in ADF - ADF2007.01 Applications (I) Prof. Mauro Stener (Trieste University) stener@univ.trieste.it Outline Relativistic effects TDDFT electronic excitations Valence electrons ...

ADF2007.01 Applications (I) Prof. Mauro Stener (Trieste University) stener@univ.trieste.it Outline Relativistic effects TDDFT electronic excitations Valence electrons ...

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Dynamics of irradiated clusters and molecules PowerPoint PPT Presentation

Dynamics of irradiated clusters and molecules - ... Time Dependent Density Functional Theory (TDDFT) Ensemble of orbitals (1 electron) / no correlation One body density Effective mean field theory ...

... Time Dependent Density Functional Theory (TDDFT) Ensemble of orbitals (1 electron) / no correlation One body density Effective mean field theory ...

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ISSPI: Time-dependent DFT PowerPoint PPT Presentation

ISSPI: Time-dependent DFT - ISSPI: Time-dependent DFT. http://dft.uci.edu. Kieron Burke and friends. UC Irvine Physics and Chemistry Departments. Recent reviews of TDDFT ...

ISSPI: Time-dependent DFT. http://dft.uci.edu. Kieron Burke and friends. UC Irvine Physics and Chemistry Departments. Recent reviews of TDDFT ...

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Recent developments in ADF - ADF2007.01 Applications (I) Prof. Mauro Stener (Trieste University) stener@univ.trieste.it Outline Relativistic effects TDDFT electronic excitations Valence electrons ...

ADF2007.01 Applications (I) Prof. Mauro Stener (Trieste University) stener@univ.trieste.it Outline Relativistic effects TDDFT electronic excitations Valence electrons ...

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Objectives: Research and educational networking opportunities for young scientists. PowerPoint PPT Presentation

Objectives: Research and educational networking opportunities for young scientists. - Comments about the TDDFT Time-Dependent Density-Functional Theory workshop 08/29/2004: I greatly enjoyed participating in this Workshop and School.

Comments about the TDDFT Time-Dependent Density-Functional Theory workshop 08/29/2004: I greatly enjoyed participating in this Workshop and School.

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Migration to GT4 PowerPoint PPT Presentation

Migration to GT4 - invoke remote processes via WS GRAM as well as Pre-WS GRAM. Yusuke ran TDDFT using ... STDOUT may be lost if job array is used. MDS2 (Pre-WS MDS) in GT4. Freeze ...

invoke remote processes via WS GRAM as well as Pre-WS GRAM. Yusuke ran TDDFT using ... STDOUT may be lost if job array is used. MDS2 (Pre-WS MDS) in GT4. Freeze ...

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MODELING THE DOUBLYEXCITED STATE WITH REALTIME PowerPoint PPT Presentation

MODELING THE DOUBLYEXCITED STATE WITH REALTIME - ... a density that is treated as a ground state density within the DFT formalism. ... that only single-electron processes are present within the TDHF/TDDFT formalism. ...

... a density that is treated as a ground state density within the DFT formalism. ... that only single-electron processes are present within the TDHF/TDDFT formalism. ...

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Building the PRAGMA Grid Through Routinebasis Experiments PowerPoint PPT Presentation

Building the PRAGMA Grid Through Routinebasis Experiments - Exercise with long-running sample applications. TDDFT, mpiBlast-g2, Savannah, ... Drivers: Hurng-Chun Lee, Chi-Wei Wong (ASCC, Taiwan) Application requirements. Globus ...

Exercise with long-running sample applications. TDDFT, mpiBlast-g2, Savannah, ... Drivers: Hurng-Chun Lee, Chi-Wei Wong (ASCC, Taiwan) Application requirements. Globus ...

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Time-dependent density-functional theory PowerPoint PPT Presentation

Time-dependent density-functional theory - Static and time-dependent density-functional theory. Hohenberg and Kohn (1964): All physical observables of a static many-body system are, in principle, functionals ...

Static and time-dependent density-functional theory. Hohenberg and Kohn (1964): All physical observables of a static many-body system are, in principle, functionals ...

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TimeDependent Density Functional Theory - Ab Initio Quantum Dynamics 'On-the-fly' solution of electronic and nuclear ... Tailor the requirements of quantum dynamics to quantum chemistry. and vice-versa! ...

Ab Initio Quantum Dynamics 'On-the-fly' solution of electronic and nuclear ... Tailor the requirements of quantum dynamics to quantum chemistry. and vice-versa! ...

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LINEAR RESPONSE THEORY PowerPoint PPT Presentation

LINEAR RESPONSE THEORY - LINEAR RESPONSE THEORY t = t0 : Interacting system in ground state of potential v0(r) with density 0(r) t t0 : Switch on perturbation v1(r t) (with v1(r t0)=0).

LINEAR RESPONSE THEORY t = t0 : Interacting system in ground state of potential v0(r) with density 0(r) t t0 : Switch on perturbation v1(r t) (with v1(r t0)=0).

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Timedependent densityfunctional theory - The TDSE describes the time evolution of a many-body state ... assume fall-off of n0 rapid enough that surface-integral 0. integrand 0, so if integral 0, then ...

The TDSE describes the time evolution of a many-body state ... assume fall-off of n0 rapid enough that surface-integral 0. integrand 0, so if integral 0, then ...

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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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Double Excitations and Conical Intersections in Time-Dependent Density Functional Theory PowerPoint PPT Presentation

Double Excitations and Conical Intersections in Time-Dependent Density Functional Theory - Double Excitations and Conical Intersections in. Time-Dependent Density ... Projected Computation Time for the first singlet excited state of the entire PYP ...

Double Excitations and Conical Intersections in. Time-Dependent Density ... Projected Computation Time for the first singlet excited state of the entire PYP ...

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Presentazione di PowerPoint PowerPoint PPT Presentation

Presentazione di PowerPoint - HOMO: on donor moiety and on. porphyrin N and meso atoms. LUMO: on acceptor moiety and. porphyrin pyrrole C atom and. meso C atom to which donor and ...

HOMO: on donor moiety and on. porphyrin N and meso atoms. LUMO: on acceptor moiety and. porphyrin pyrrole C atom and. meso C atom to which donor and ...

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Chemical Reaction on the Born-Oppenheimer surface and beyond PowerPoint PPT Presentation

Chemical Reaction on the Born-Oppenheimer surface and beyond - On the (ground state) Born-Oppenheimer surface. Thermally activated process: ... Dissipation (dephasing): Classical aspect. Chemical Reactions on the BO surface ...

On the (ground state) Born-Oppenheimer surface. Thermally activated process: ... Dissipation (dephasing): Classical aspect. Chemical Reactions on the BO surface ...

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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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PWSCF - ?????? ????? ??????? ???? ???????? PWSCF. 23 ??? 25 ???? ??? 1386 ... ORCA [1] [2] PARSEC [3] PLATO. Parallel Quantum Solutions. PWscf (Quantum-ESPRESSO) Q-Chem ...

?????? ????? ??????? ???? ???????? PWSCF. 23 ??? 25 ???? ??? 1386 ... ORCA [1] [2] PARSEC [3] PLATO. Parallel Quantum Solutions. PWscf (Quantum-ESPRESSO) Q-Chem ...

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Density Functional Implementation of the Computation of Chiroptical Molecular Properties PowerPoint PPT Presentation

Density Functional Implementation of the Computation of Chiroptical Molecular Properties - a chiral molecule. perturbed. electric & magnetic. moments. b ... Abelian chiral symmetry groups currently sup-ported for computation of CD spectra (C1, C2, D2) ...

a chiral molecule. perturbed. electric & magnetic. moments. b ... Abelian chiral symmetry groups currently sup-ported for computation of CD spectra (C1, C2, D2) ...

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Accurate%20energy%20functionals%20for%20evaluating%20electron%20correlation%20energies PowerPoint PPT Presentation

Accurate%20energy%20functionals%20for%20evaluating%20electron%20correlation%20energies - Accurate energy functionals for evaluating electron correlation energies

Accurate energy functionals for evaluating electron correlation energies

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Pr - Deposition of Na cluster on Ar surface. Conclusion and ... wave celerity. cluster. P.M.Dinh, Workshop ESNT, Jan. 23th 2006. Conclusion. Other materials ...

Deposition of Na cluster on Ar surface. Conclusion and ... wave celerity. cluster. P.M.Dinh, Workshop ESNT, Jan. 23th 2006. Conclusion. Other materials ...

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Pr - Title: Pr sentation PowerPoint Author: Mai Last modified by: Mai Dinh Created Date: 1/20/2006 7:09:25 PM Document presentation format: Affichage l' cran (4:3)

Title: Pr sentation PowerPoint Author: Mai Last modified by: Mai Dinh Created Date: 1/20/2006 7:09:25 PM Document presentation format: Affichage l' cran (4:3)

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Between Green's Functions and Transport Equations PowerPoint PPT Presentation

Between Green's Functions and Transport Equations - Between Green's Functions and Transport Equations: Reconstruction Theorems and ... tautology ... input. Reconstruction theorem :Reconstruction equations ...

Between Green's Functions and Transport Equations: Reconstruction Theorems and ... tautology ... input. Reconstruction theorem :Reconstruction equations ...

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Theory and computation of electronic excitations in condensed matter systems, and the ETSF project PowerPoint PPT Presentation

Theory and computation of electronic excitations in condensed matter systems, and the ETSF project - Title: Optical spectroscopy: Author: infm Last modified by: infm Created Date: 6/8/2005 2:50:28 PM Document presentation format: Presentazione su schermo

Title: Optical spectroscopy: Author: infm Last modified by: infm Created Date: 6/8/2005 2:50:28 PM Document presentation format: Presentazione su schermo

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Wrapping%20up%20and%20Moving%20Forward PowerPoint PPT Presentation

Wrapping%20up%20and%20Moving%20Forward - The Data Grid side of the picture.. LIGO. LIGO generates 1TB of data per day. ... Need to ramp up active attendance at all OSG venues - (post-baby) Philippe ...

The Data Grid side of the picture.. LIGO. LIGO generates 1TB of data per day. ... Need to ramp up active attendance at all OSG venues - (post-baby) Philippe ...

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First%20Principle%20Electronic%20Structure%20Calculation PowerPoint PPT Presentation

First%20Principle%20Electronic%20Structure%20Calculation - Optical property of nanocrystal (Yun) optoelectronics, biology ... by ab initio method. Find the phase which minimize Gibbs free energy, ...

Optical property of nanocrystal (Yun) optoelectronics, biology ... by ab initio method. Find the phase which minimize Gibbs free energy, ...

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Some Open Problems in Nuclear PowerPoint PPT Presentation

Some Open Problems in Nuclear - Some Open Problems in Nuclear Large Amplitude Collective Motion Aurel Bulgac University of Washington Sukjin YOON (UW) Kenneth J. ROCHE (PNNL-Seattle)

Some Open Problems in Nuclear Large Amplitude Collective Motion Aurel Bulgac University of Washington Sukjin YOON (UW) Kenneth J. ROCHE (PNNL-Seattle)

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Diapositiva 1 PowerPoint PPT Presentation

Diapositiva 1 - CPMD Gromacs Pc Gamess Gaussian . . others: Abinit, Amber, etc ENEA Grid / Cresco Capability for Material Science codes: Salvatore Raia | GRISU ...

CPMD Gromacs Pc Gamess Gaussian . . others: Abinit, Amber, etc ENEA Grid / Cresco Capability for Material Science codes: Salvatore Raia | GRISU ...

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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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Problems in standard DFT calculations of transport across single molecules PowerPoint PPT Presentation

Problems in standard DFT calculations of transport across single molecules - Generalize TDCDFT to include dissipation. Produces a TD KS master equation ... Master equation for dissipation. H=Hel Hph Kel-ph ...

Generalize TDCDFT to include dissipation. Produces a TD KS master equation ... Master equation for dissipation. H=Hel Hph Kel-ph ...

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TDCDFT beyond the adiabatic approximation: from multiple excitations to dissipation PowerPoint PPT Presentation

TDCDFT beyond the adiabatic approximation: from multiple excitations to dissipation - TDCDFT beyond the adiabatic approximation: from multiple excitations to dissipation ... misses dissipation of long-wavelength plasmon excitations ...

TDCDFT beyond the adiabatic approximation: from multiple excitations to dissipation ... misses dissipation of long-wavelength plasmon excitations ...

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CHEM 834: Computational Chemistry PowerPoint PPT Presentation

CHEM 834: Computational Chemistry - the methods we've explored are designed to get the ground state wavefunction or ... C-C -bond in ethene. C-C -bond in ethene. 25. Linear Combination of Basis Functions ...

the methods we've explored are designed to get the ground state wavefunction or ... C-C -bond in ethene. C-C -bond in ethene. 25. Linear Combination of Basis Functions ...

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Courses schedule PowerPoint PPT Presentation

Courses schedule - Equilibrate constraint DNA-adducts with implicit solvent. ... State-of-the-art Poisson-Boltzmann electrostatics methods will be used to ...

Equilibrate constraint DNA-adducts with implicit solvent. ... State-of-the-art Poisson-Boltzmann electrostatics methods will be used to ...

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Computer Modeling PowerPoint PPT Presentation

Computer Modeling - Computer Modeling Dr. GuanHua CHEN Department of Chemistry University of Hong Kong http://yangtze.hku.hk/lecture/comput06-07.ppt Computational Chemistry Quantum ...

Computer Modeling Dr. GuanHua CHEN Department of Chemistry University of Hong Kong http://yangtze.hku.hk/lecture/comput06-07.ppt Computational Chemistry Quantum ...

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Evolution of Computational Approaches in NWChem PowerPoint PPT Presentation

Evolution of Computational Approaches in NWChem - A choice of state-of-the-art minimizers. Overview of NWChem: classical molecular dynamics ... Calculations of cytosine base in DNA, Valiev et al., JCP 125 ...

A choice of state-of-the-art minimizers. Overview of NWChem: classical molecular dynamics ... Calculations of cytosine base in DNA, Valiev et al., JCP 125 ...

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11th International Workshop on Computational Physics and Materials Science decicated to K' Terakura PowerPoint PPT Presentation

11th International Workshop on Computational Physics and Materials Science decicated to K' Terakura - 11th International Workshop on Computational Physics and Materials Science ... Implemented in the VASP code by Hannes J nsson's group (non-official) ...

11th International Workshop on Computational Physics and Materials Science ... Implemented in the VASP code by Hannes J nsson's group (non-official) ...

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Diapositiva 1 - Electronic excitations in elementary reactive processes at metal surfaces Ricardo D ez Mui o Centro de F sica de Materiales Centro Mixto CSIC-UPV/EHU

Electronic excitations in elementary reactive processes at metal surfaces Ricardo D ez Mui o Centro de F sica de Materiales Centro Mixto CSIC-UPV/EHU

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Computational Laser Physics PowerPoint PPT Presentation

Computational Laser Physics - Computational Laser Physics. Armin Scrinzi and Ferenc Krausz (Project outline for SFB ACOS) ... and its streaking image (simulation) Dynamics of electrons ...

Computational Laser Physics. Armin Scrinzi and Ferenc Krausz (Project outline for SFB ACOS) ... and its streaking image (simulation) Dynamics of electrons ...

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HPWREN and International Collaborations PowerPoint PPT Presentation

HPWREN and International Collaborations - Grid applications, practical issues. Build international scientific collaborations ... 3 applications ran in PRAGMA grid and 1 will run in GIN testbed (multi-grids) ...

Grid applications, practical issues. Build international scientific collaborations ... 3 applications ran in PRAGMA grid and 1 will run in GIN testbed (multi-grids) ...

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Part III: Methods, this and that PowerPoint PPT Presentation

Part III: Methods, this and that - Molecular dynamics and self-assembled alkanethiol monolayer. Hai-Ping Cheng ... by the adsorption of a surfactant with a specific affinity of its headgroup to a ...

Molecular dynamics and self-assembled alkanethiol monolayer. Hai-Ping Cheng ... by the adsorption of a surfactant with a specific affinity of its headgroup to a ...

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DFTB Symposium PowerPoint PPT Presentation

DFTB Symposium - Max-Planck-Institut f r Kohlenforschung, M lheim, Germany ... Reference energies from single-point counterpoise-corrected MP2//B3LYP ...

Max-Planck-Institut f r Kohlenforschung, M lheim, Germany ... Reference energies from single-point counterpoise-corrected MP2//B3LYP ...

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Status of PRAGMA Grid Testbed PowerPoint PPT Presentation

Status of PRAGMA Grid Testbed - INCA (testing) System/job monitoring. SCMSWeb Central (deployed, upgrades on-going) ... INCA testing. Collaboration with NLANRGfarm. Naregi-CA. Planed. GAMA ...

INCA (testing) System/job monitoring. SCMSWeb Central (deployed, upgrades on-going) ... INCA testing. Collaboration with NLANRGfarm. Naregi-CA. Planed. GAMA ...

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Recent developments in ADF - Title: Recent developments in ADF Author: G te Velde Last modified by: Mauro Stener Created Date: 10/18/2001 6:35:07 PM Document presentation format

Title: Recent developments in ADF Author: G te Velde Last modified by: Mauro Stener Created Date: 10/18/2001 6:35:07 PM Document presentation format

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Achievements and challenges running GPU-accelerated Quantum ESPRESSO on heterogeneous clusters PowerPoint PPT Presentation

Achievements and challenges running GPU-accelerated Quantum ESPRESSO on heterogeneous clusters - Achievements and challenges running GPU-accelerated Quantum ESPRESSO on heterogeneous clusters Filippo Spiga1,2 1HPCS, University of Cambridge

Achievements and challenges running GPU-accelerated Quantum ESPRESSO on heterogeneous clusters Filippo Spiga1,2 1HPCS, University of Cambridge

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QM/MM Calculations and Applications to Biophysics PowerPoint PPT Presentation

QM/MM Calculations and Applications to Biophysics - ... Problems Modelling Stratgies How much can we treat ? = How much can we afford How to model the environment ... pbc and Ewald summation ... SE-QM approx-DFT ...

... Problems Modelling Stratgies How much can we treat ? = How much can we afford How to model the environment ... pbc and Ewald summation ... SE-QM approx-DFT ...

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Density Functionals: Basic DFT Theory - Density Functionals: Basic DFT Theory

Density Functionals: Basic DFT Theory

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Recent activities on building a production Grid in the Asia Pacific Region - PRAGMA routine-basis experiments PowerPoint PPT Presentation

Recent activities on building a production Grid in the Asia Pacific Region - PRAGMA routine-basis experiments - Periodic, monthly, distribution of all trust anchors. Common for the entire IGTF. Includes all trust anchors for all profiles. classic, SLCS, experimental ...

Periodic, monthly, distribution of all trust anchors. Common for the entire IGTF. Includes all trust anchors for all profiles. classic, SLCS, experimental ...

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HPWREN and International Collaborations - 30 Clusters from 27 institutions in 14 countries. Cindy Zheng, PRAGMA 11, 10/16/2006 ... David Abramson, Amanda Lynch, Hiroshi Takemiya, Yusuke Tanimura, Susumu Date, ...

30 Clusters from 27 institutions in 14 countries. Cindy Zheng, PRAGMA 11, 10/16/2006 ... David Abramson, Amanda Lynch, Hiroshi Takemiya, Yusuke Tanimura, Susumu Date, ...

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QM/MM%20Calculations%20and%20Applications%20to%20Biophysics PowerPoint PPT Presentation

QM/MM%20Calculations%20and%20Applications%20to%20Biophysics - QM/MM Calculations and Applications to Biophysics. Marcus Elstner ... Empirical Force Fields: Molecular Mechanics MM. models protein DNA structures quite well ...

QM/MM Calculations and Applications to Biophysics. Marcus Elstner ... Empirical Force Fields: Molecular Mechanics MM. models protein DNA structures quite well ...

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Tddft PowerPoint PPT Presentations