Is there a future for quantum chemistry on supercomputers? Jürg Hutter Physical-Chemistry Institute, University of Zurich
|
|
- Oliver Snow
- 6 years ago
- Views:
Transcription
1 Is there a future for quantum chemistry on supercomputers? Jürg Hutter Physical-Chemistry Institute, University of Zurich
2 Chemistry Chemistry is the science of atomic matter, especially its chemical reactions, but also including its properties, structure, composition, behavior, and changes as they relate the chemical reactions.(wikipedia) Chemistry is the science that invents what it studies.
3 Theoretical Chemistry Theoretical chemistry is the study of chemistry via fundamental theoretical reasoning, usually within physics and mathematics. i h ψ = H ψ Quantum Mechanics S = k log W Statistical Mechanics
4 Computational Chemistry Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. Quantum Mechanics Molelcular Orbital Theory Density Functional Theory Ab Initio Calculations Statistical Mechanics Molecular Dynamics Monte Carlo Transition State Theory
5 Quantum Chemistry & Transition State Theory Construct potential energy surface for a few degrees of freedom or find a few stationary points.
6 Quantum Chemistry Software Well tested and robust programs User friendly and well documented Gaussian GAMESS Turbomol Molpro ORCA, ADF, MOLCAS,...
7 Success of Quantum Chemistry Quantum Chemistry Software DFT Development of the usage of computational quantum chemistry, as measured by two different metrics. The top curve gives the number of citations to software packages per year, while the lower curves provide the number of citations of particular electronic structure methods (specifically pure and hybrid density functionals). Data are from the Web Science (courtesy of Emilio Artacho).
8 Quantum Chemistry on Supercomputers
9 Quantum Chemistry on Supercomputers NIC Jülich (Germany) 5 % CSC (Finland) 10 % Oak Ridge National Lab (US) 17 % CSCS (Switzerland) 16 %
10 Quantum Chemistry on Supercomputers Most standard applications fit on mid-range computers Cloud/Grid Computing Larger systems condensed phase configurational sampling New Approaches for New Problems
11 Ab Initio Molecular Dynamics R. Car and M. Parrinello, Phys. Rev. Lett (1985) Electronic Structure Calculations + Molecular Dynamics
12 Ab Initio Molecular Dynamics System Size Number of Calculations Standard QC Atoms AIMD Atoms Supercomputers are needed
13 SIESTA, Quantum-Espresso, CPMD, CP2K
14 AIMD Scales on Supercomputers History of the performance of AIMD codes on different computer platforms (Francois Gygi, UC Davis).
15 AIMD: Example Application Dye-Sensitized Solar Cells (DSSC) Grätzel Cell 1 1 Wikipedia
16 Projects Dynamics and structure of solvent (acetonitrile) at semiconductor (TiO2) interface F. Schiffmann et al., J. Phys-Cond Mat (2008) Distribution of electrolyte (I, I 3 ) at the interface F. Schiffmann et al., PNAS (2010) Regeneration mechanism of dye at interface F. Schiffmann et al., PNAS (2010) Binding and IR spectra of dye (N3) on TiO2 surface F. Schiffmann et al., J. Phys. Chem. C (2010) Electron transfer dynamics (dye semiconductor) F. Schiffmann, Thesis UZH 2010
17 Computational Model Almost complete model of a DSSC 1751 atom computational cell, 864 (TiO2), 60 dye+electrolyte, 828 solvent 9346 electrons, basis functions MD simulation using PBE (DFT+U) CPU time on 1024 cores Cray-XT5 SCF iteration: 13.7 seconds MD time step: 164 seconds
18 DSSC: Complex Electronic Structure Relative position of orbital levels important for charge localization and for electron injection dynamics.
19 I Distribution at Interface
20 I Distribution at Interface Solvent near interface cannot be described by single dielectric constant Non-monotonic shell structure distribution First layer of ACN passivates the surface (no direct contact of TiO2 to electrolyte) I concentration peaks at 10 Å from surface (all other ions studied have decreasing concentrations near the interface)
21 I /I 2 Association (Free Energy)
22 I /I 2 Association Barrierless association of I /I 2 with dye molecules I 3 from interaction of dye/i 2 complex with I. No bimolecular reaction of I 2 in solution necessary Experiment finds only very small concentrations of I 2 in solution
23 Postulated Regeneration Mechanism
24 Summary Complex systems/interfaces can be studied with AIMD Most complex model of a DSSC studied had 1751 atoms Insight in various process of DSSC has been gained Ion distribution at interface Regeneration mechanism Electron transfer dynamics
25 Summary Computational Quantum Chemistry is still a rapidly growing field Standard applications are done by "non-experts" on small and mid-range computers Applications on High-Performance Computer is now dominated by Complex systems (condensed phase) with strong overlap to material science and bio-sciences ab initio molecular dynamics for statistical sampling
Dye Sensitized Solar Cells
Large Scale simulations with CP2K Dye Sensitized Solar Cells Florian Schiffmann 2nd CP2K tutorial f.schiffmann@ucl.ac.uk University College London Dye sensitized solar cells Grätzel, Nature (1991,2001)
More informationLarge Scale Electronic Structure Calculations
Large Scale Electronic Structure Calculations Jürg Hutter University of Zurich 8. September, 2008 / Speedup08 CP2K Program System GNU General Public License Community Developers Platform on "Berlios" (cp2k.berlios.de)
More informationAb initio molecular dynamics
Ab initio molecular dynamics Kari Laasonen, Physical Chemistry, Aalto University, Espoo, Finland (Atte Sillanpää, Jaakko Saukkoriipi, Giorgio Lanzani, University of Oulu) Computational chemistry is a field
More informationth International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods January 2011
2220-4 15th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods 13-15 January 2011 Computational study of optical and structural properties of an organic
More informationAb-initio modeling of opto-electronic properties of molecules in solvents and in proximity to a semiconductor nanoparticle
Ab-initio modeling of opto-electronic properties of molecules in solvents and in proximity to a semiconductor nanoparticle Alain Delgado (a,b), Stefano Corni (b), Carlo Andrea Rozzi (b) Stefano Pittalis
More informationKey concepts in Density Functional Theory (II)
Kohn-Sham scheme and band structures European Theoretical Spectroscopy Facility (ETSF) CNRS - Laboratoire des Solides Irradiés Ecole Polytechnique, Palaiseau - France Present Address: LPMCN Université
More informationElectronic Supplementary Information
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2014 Electronic Supplementary Information Rational modifications on champion porphyrin
More informationKey concepts in Density Functional Theory (II) Silvana Botti
Kohn-Sham scheme, band structure and optical spectra European Theoretical Spectroscopy Facility (ETSF) CNRS - Laboratoire des Solides Irradiés Ecole Polytechnique, Palaiseau - France Temporary Address:
More informationAb Initio Molecular Dynamics
Ab Initio Molecular Dynamics Molecular Dynamics Classical equations of motion for the ions: F=ma NVE and other ensembles (NVT, NPT) Crucial for systems including liquids 'Ab Initio' or 'First Principles'
More informationPost Hartree-Fock: MP2 and RPA in CP2K
Post Hartree-Fock: MP2 and RPA in CP2K A tutorial Jan Wilhelm jan.wilhelm@chem.uzh.ch 4 September 2015 Further reading MP2 and RPA by Mauro Del Ben, Jürg Hutter, Joost VandeVondele Del Ben, M; Hutter,
More informationWalter Kohn was awarded with the Nobel Prize in Chemistry in 1998 for his development of the density functional theory.
Walter Kohn was awarded with the Nobel Prize in Chemistry in 1998 for his development of the density functional theory. Walter Kohn receiving his Nobel Prize from His Majesty the King at the Stockholm
More informationSearch for materials to harvest light
Solar nanocomposites with complementary charge extraction pathways for electrons and holes: Si embedded in ZnS S. Wippermann, M. Vörös, F. Gygi, A. Gali, G. Zimanyi, G. Galli NanoMatFutur DPG-2014, 04/03/2014
More informationCP2K. New Frontiers. ab initio Molecular Dynamics
CP2K New Frontiers in ab initio Molecular Dynamics Jürg Hutter, Joost VandeVondele, Valery Weber Physical-Chemistry Institute, University of Zurich Ab Initio Molecular Dynamics Molecular Dynamics Sampling
More informationDensity Functional Theory
Density Functional Theory Iain Bethune EPCC ibethune@epcc.ed.ac.uk Overview Background Classical Atomistic Simulation Essential Quantum Mechanics DFT: Approximations and Theory DFT: Implementation using
More informationab initio Electronic Structure Calculations
ab initio Electronic Structure Calculations New scalability frontiers using the BG/L Supercomputer C. Bekas, A. Curioni and W. Andreoni IBM, Zurich Research Laboratory Rueschlikon 8803, Switzerland ab
More informationAccuracy benchmarking of DFT results, domain libraries for electrostatics, hybrid functional and solvation
Accuracy benchmarking of DFT results, domain libraries for electrostatics, hybrid functional and solvation Stefan Goedecker Stefan.Goedecker@unibas.ch http://comphys.unibas.ch/ Multi-wavelets: High accuracy
More informationSupporting Information: Surface Polarons Reducing Overpotentials in. the Oxygen Evolution Reaction
Supporting Information: Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction Patrick Gono Julia Wiktor Francesco Ambrosio and Alfredo Pasquarello Chaire de Simulation à l Echelle Atomique
More informationUnderstanding hydrogen storage in metal organic frameworks from first principles
Understanding hydrogen storage in metal organic frameworks from first principles Understanding hydrogen storage in metal organic frameworks from first principles Sohrab Ismail-Beigi (Yale Applied Physics)
More informationWorkshop on New Materials for Renewable Energy October 2011
2269-6 Workshop on New Materials for Renewable Energy 17-21 October 2011 Computational modeling of materials and processes in hybrid/organic photovoltaics Filippo DE ANGELIS Istituto CNR di Scienze e Tecnologie
More informationCalculating Vibrational Spectra from Molecular Dynamics
Calculating Vibrational Spectra from Molecular Dynamics A Simulating a Trajectory with Wannier Centers To calculate IR spectra from Molecular Dynamics, it is necessary to have dipole information for the
More informationAb initio molecular dynamics. Simone Piccinin CNR-IOM DEMOCRITOS Trieste, Italy. Bangalore, 04 September 2014
Ab initio molecular dynamics Simone Piccinin CNR-IOM DEMOCRITOS Trieste, Italy Bangalore, 04 September 2014 What is MD? 1) Liquid 4) Dye/TiO2/electrolyte 2) Liquids 3) Solvated protein 5) Solid to liquid
More informationCar-Parrinello Molecular Dynamics
Car-Parrinello Molecular Dynamics Eric J. Bylaska HPCC Group Moral: A man dreams of a miracle and wakes up with loaves of bread Erich Maria Remarque Molecular Dynamics Loop (1) Compute Forces on atoms,
More informationLattice Monte Carlo for carbon nanostructures. Timo A. Lähde. In collaboration with Thomas Luu (FZ Jülich)
Lattice Monte Carlo for carbon nanostructures Timo A. Lähde In collaboration with Thomas Luu (FZ Jülich) Institute for Advanced Simulation and Institut für Kernphysik Forschungszentrum Jülich GmbH, D-52425
More informationDay 1 : Introduction to AIMD and PIMD
Day 1 : Introduction to AIMD and PIMD Aug 2018 In today s exercise, we perform ab-initio molecular dynamics (AIMD) and path integral molecular dynamics (PIMD) using CP2K[?]. We will use the Zundel s cation
More informationOutline. Introduction: graphene. Adsorption on graphene: - Chemisorption - Physisorption. Summary
Outline Introduction: graphene Adsorption on graphene: - Chemisorption - Physisorption Summary 1 Electronic band structure: Electronic properties K Γ M v F = 10 6 ms -1 = c/300 massless Dirac particles!
More informationAri P Seitsonen CNRS & Université Pierre et Marie Curie, Paris
Self-organisation on noble metal surfaces Ari P Seitsonen CNRS & Université Pierre et Marie Curie, Paris Collaborations Alexandre Dmitriev, Nian Lin, Johannes Barth, Klaus Kern,... Thomas Greber, Jürg
More informationBasic introduction of NWChem software
Basic introduction of NWChem software Background NWChem is part of the Molecular Science Software Suite Designed and developed to be a highly efficient and portable Massively Parallel computational chemistry
More informationSUPPLEMENTARY INFORMATION
Calculations predict a stable molecular crystal of N 8 : Barak Hirshberg a, R. Benny Gerber a,b, and Anna I. Krylov c a Institute of Chemistry and The Fritz Haber Center for Molecular Dynamics, The Hebrew
More informationELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers
ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers Victor Yu and the ELSI team Department of Mechanical Engineering & Materials Science Duke University Kohn-Sham Density-Functional
More informationComputational Materials Science. Krishnendu Biswas CY03D0031
Computational Materials Science Krishnendu Biswas CY03D0031 Outline Introduction Fundamentals How to start Application examples Softwares Sophisticated methods Summary References 2 Introduction Uses computers
More informationExchange Correlation Functional Investigation of RT-TDDFT on a Sodium Chloride. Dimer. Philip Straughn
Exchange Correlation Functional Investigation of RT-TDDFT on a Sodium Chloride Dimer Philip Straughn Abstract Charge transfer between Na and Cl ions is an important problem in physical chemistry. However,
More informationThe Electronic Structure of Dye- Sensitized TiO 2 Clusters from Many- Body Perturbation Theory
The Electronic Structure of Dye- Sensitized TiO 2 Clusters from Many- Body Perturbation Theory Noa Marom Center for Computational Materials Institute for Computational Engineering and Sciences The University
More informationPotentials, periodicity
Potentials, periodicity Lecture 2 1/23/18 1 Survey responses 2 Topic requests DFT (10), Molecular dynamics (7), Monte Carlo (5) Machine Learning (4), High-throughput, Databases (4) NEB, phonons, Non-equilibrium
More informationChemical Dynamics of the First Proton Coupled Electron Transfer of Water Oxidation on TiO 2 Anatase
Supplementary Information Chemical Dynamics of the First Proton Coupled Electron Transfer of Water Oxidation on TiO 2 Anatase Jia Chen, Ye-Fei Li, Patrick Sit, and Annabella Selloni Department of Chemistry,
More informationNUMERICAL SIMULATION OF THE IR SPECTRA OF DNA BASES
BIOPHYSICS NUMERICAL SIMULATION OF THE IR SPECTRA OF DNA BASES C. I. MORARI, CRISTINA MUNTEAN National Institute of Research and Development for Isotopic and Molecular Technologies P.O. Box 700, R-400293
More informationAb initio molecular dynamics : BO
School on First Principles Simulations, JNCASR, 2010 Ab initio molecular dynamics : BO Vardha Srinivasan IISER Bhopal Why ab initio MD Free of parametrization and only fundamental constants required. Bond
More informationMolecular and Electronic Dynamics Using the OpenAtom Software
Molecular and Electronic Dynamics Using the OpenAtom Software Sohrab Ismail-Beigi (Yale Applied Physics) Subhasish Mandal (Yale), Minjung Kim (Yale), Raghavendra Kanakagiri (UIUC), Kavitha Chandrasekar
More informationWavelets for density functional calculations: Four families and three. applications
Wavelets for density functional calculations: Four families and three Haar wavelets Daubechies wavelets: BigDFT code applications Stefan Goedecker Stefan.Goedecker@unibas.ch http://comphys.unibas.ch/ Interpolating
More informationAccounting for Solvation in Quantum Chemistry. Comp chem spring school 2014 CSC, Finland
Accounting for Solvation in Quantum Chemistry Comp chem spring school 2014 CSC, Finland In solution or in a vacuum? Solvent description is important when: Polar solvent: electrostatic stabilization Solvent
More informationQuantum Chemical Simulations and Descriptors. Dr. Antonio Chana, Dr. Mosè Casalegno
Quantum Chemical Simulations and Descriptors Dr. Antonio Chana, Dr. Mosè Casalegno Classical Mechanics: basics It models real-world objects as point particles, objects with negligible size. The motion
More informationAu-C Au-Au. g(r) r/a. Supplementary Figures
g(r) Supplementary Figures 60 50 40 30 20 10 0 Au-C Au-Au 2 4 r/a 6 8 Supplementary Figure 1 Radial bond distributions for Au-C and Au-Au bond. The zero density regime between the first two peaks in g
More informationInvestigation of an Unusual Phase Transition Freezing on heating of liquid solution
Investigation of an Unusual Phase Transition Freezing on heating of liquid solution Calin Gabriel Floare National Institute for R&D of Isotopic and Molecular Technologies, Cluj-Napoca, Romania Max von
More informationAtomic orbitals of finite range as basis sets. Javier Junquera
Atomic orbitals of finite range as basis sets Javier Junquera Most important reference followed in this lecture in previous chapters: the many body problem reduced to a problem of independent particles
More informationTechnical Note Calculations of Orbital Overlap Range Function EDR( r ; d) and Overlap Distance D(r )using Multiwfn
Technical Note Calculations of Orbital Overlap Range Function EDR( r ; d) and Overlap Distance D(r )using Multiwfn Abstract The orbital overlap range function EDR( r; d) (J. Chem. Phys. 2014, 141, 144104)
More informationTheoretical Chemistry at Lund University. Magnus Ullner Theoretical Chemistry Dept. of Chemistry Lund University
Theoretical Chemistry at Lund University Magnus Ullner Theoretical Chemistry Dept. of Chemistry Lund University Theoretical Chemistry Research Statistical mechanics Quantum chemistry Experiments Software
More informationBasis sets for SIESTA. Emilio Artacho. Nanogune, Ikerbasque & DIPC, San Sebastian, Spain Cavendish Laboratory, University of Cambridge
Basis sets for SIESTA Emilio Artacho Nanogune, Ikerbasque & DIPC, San Sebastian, Spain Cavendish Laboratory, University of Cambridge Solving: Basis set Expand in terms of a finite set of basis functions
More informationRe-evaluating CeO 2 Expansion Upon Reduction: Non-counterpoised Forces, Not Ionic Radius Effects, are the Cause
Re-evaluating CeO 2 Expansion Upon Reduction: Non-counterpoised Forces, Not Ionic Radius Effects, are the Cause Christopher L. Muhich, a* a ETH Zurich, Department of Mechanical and Process Engineering,
More informationElectronic structure simulations of water solid interfaces
Electronic structure simulations of water solid interfaces Angelos Michaelides London Centre for Nanotechnology & Department of Chemistry, University College London www.chem.ucl.ac.uk/ice Main co-workers:
More informationBridging Scales Through Wavefunction Analysis
Bridging Scales Through Wavefunction Analysis Felix Plasser Institute for Theoretical Chemistry, University of Vienna Excited States Bridging Scales Marseille, November 7 10, 2016 F. Plasser Wavefunction
More informationPredicting physical properties of crystalline solids
redicting physical properties of crystalline solids CSC Spring School in Computational Chemistry 2015 2015-03-13 Antti Karttunen Department of Chemistry Aalto University Ab initio materials modelling Methods
More informationCP2K: Selected Developments
CP2K: Selected Developments Jürg Hutter Department of Chemistry University of Zurich Outline Introduction History and Performance Current and Future Developments Post-Hartree-Fock Methods GW Methods RPA
More informationMolecular Modelling for Medicinal Chemistry (F13MMM) Room A36
Molecular Modelling for Medicinal Chemistry (F13MMM) jonathan.hirst@nottingham.ac.uk Room A36 http://comp.chem.nottingham.ac.uk Assisted reading Molecular Modelling: Principles and Applications. Andrew
More informationOn the Development of a New Computational Chemistry Software
On the Development of a New Computational Chemistry Software Han Ung Lee, Hayan Lee and Wilfredo Credo Chung* Department of Chemistry, De La Salle University Manila, 2401 Taft Avenue, Manila, 1004 Philippines
More informationHierarchical Coupling of First Principles. Molecular Dynamics with Advanced Sampling. Methods: Supplementary Information
Hierarchical Coupling of First Principles Molecular Dynamics with Advanced Sampling Methods: Supplementary Information Emre Sevgen,, Federico Giberti,, Hythem Sidky, Jonathan K. Whitmer, Giulia Galli,
More informationGEM4 Summer School OpenCourseWare
GEM4 Summer School OpenCourseWare http://gem4.educommons.net/ http://www.gem4.org/ Lecture: Molecular Mechanics by Ju Li. Given August 9, 2006 during the GEM4 session at MIT in Cambridge, MA. Please use
More informationAlgorithmic Challenges in Photodynamics Simulations on HPC systems
Algorithmic Challenges in Photodynamics Simulations on HPC systems Felix Plasser González Research Group Institute for Theoretical Chemistry, University of Vienna, Austria Bratislava, 21 st March 2016
More information17. Computational Chemistry Research Unit
17. Computational Chemistry Research Unit 17.1. Unit members Kimihiko Hirao (Unit Leader) Jong-Won Song (Research Scientist) Rahul Kar (Postdoctoral Researcher) Takao Tsuneda (Senior Visiting Scientist)
More informationReal-World Predictions from Ab Initio Molecular Dynamics Simulations
Zurich Open Repository and Archive University of Zurich Main Library Strickhofstrasse 39 CH-8057 Zurich www.zora.uzh.ch Year: 2012 Real-World Predictions from Ab Initio Molecular Dynamics Simulations Kirchner,
More informationSupporting information. Realizing Two-Dimensional Magnetic Semiconductors with. Enhanced Curie Temperature by Antiaromatic Ring Based
Supporting information Realizing Two-Dimensional Magnetic Semiconductors with Enhanced Curie Temperature by Antiaromatic Ring Based Organometallic Frameworks Xingxing Li and Jinlong Yang* Department of
More informationNew Perspective on structure and bonding in water using XAS and XRS
New Perspective on structure and bonding in water using XAS and XRS Anders Nilsson Stanford Synchrotron Radiation Laboratory (SSRL) and Stockholm University, Sweden R. Ludwig Angew. Chem. 40, 1808 (2001)
More informationIntegrating CML, FoX, Avogadro, NWChem, and EMSLHub to develop a computational chemistry knowledge and discovery base
Integrating CML, FoX, Avogadro, NWChem, and EMSLHub to develop a computational chemistry knowledge and discovery base Wibe A. de Jong, David M. Brown, Andrew Walker, Marcus D. Hanwell Data is key to scientific
More informationChem Compute Science Gateway for Undergraduates. Mark J. Perri, M.S. Reeves, R.M. Whitnell
Chem Compute Science Gateway for Undergraduates Mark J. Perri, M.S. Reeves, R.M. Whitnell Chemcompute.org Computational Chemistry GAMESS (Quantum) TINKER (MD) About Sonoma State University One of 23 California
More informationMesoporous titanium dioxide electrolyte bulk heterojunction
Mesoporous titanium dioxide electrolyte bulk heterojunction The term "bulk heterojunction" is used to describe a heterojunction composed of two different materials acting as electron- and a hole- transporters,
More informationSupplementary Information
Pt II as proton shuttle during C H bond activation in the Shilov process Pietro Vidossich,* a Gregori Ujaque, a Agustí Lledós a a Departament de Química, Universitat Autònoma de Barcelona, 08193 Cerdanyola
More informationAb initio molecular dynamics and nuclear quantum effects
Ab initio molecular dynamics and nuclear quantum effects Luca M. Ghiringhelli Fritz Haber Institute Hands on workshop density functional theory and beyond: First principles simulations of molecules and
More informationAdvances on the Synthesis of Small Molecules. as Hole Transport Materials for Lead Halide. Perovskite Solar Cells.
Supporting Information Advances on the Synthesis of Small Molecules as Hole Transport Materials for Lead Halide Perovskite Solar Cells. Cristina Rodríguez-Seco 1, Lydia Cabau 1, Anton Vidal-Ferran 1,2
More informationAtomic orbitals of finite range as basis sets. Javier Junquera
Atomic orbitals of finite range as basis sets Javier Junquera Most important reference followed in this lecture in previous chapters: the many body problem reduced to a problem of independent particles
More informationMOSTOPHOS: Modelling stability of organic phosphorescent light-emitting diodes
MOSTOPHOS: Modelling stability of organic phosphorescent light-emitting diodes Version Date: 2015.11.13. Last updated 2016.08.16. 1 USER CASE 2 3 4 CHAIN OF MODELS PUBLICATION ON THIS SIMULATION ACCESS
More informationSupporting Information for Interfacial Effects on. the Band Edges of Functionalized Si Surfaces in. Liquid Water
Supporting Information for Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water Tuan Anh Pham,,, Donghwa Lee, Eric Schwegler, and Giulia Galli, Department of Chemistry, University
More informationA Posteriori Quantization of the Nuclear Motion by Backfill Calculations. Mateusz Brela Wydział Chemii Uniwersytet Jagielloński
A Posteriori Quantization of the Nuclear Motion by Backfill Calculations Mateusz Brela Wydział Chemii Uniwersytet Jagielloński Introduction The computations of the IR spectra of the hydrogen bonded systems
More informationZurich Open Repository and Archive. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
University of Zurich Zurich Open Repository and Archive Winterthurerstr. 190 CH-8057 Zurich http://www.zora.uzh.ch Year: 2007 Gaussian basis sets for accurate calculations on molecular systems in gas and
More informationIFM Chemistry Computational Chemistry 2010, 7.5 hp LAB2. Computer laboratory exercise 1 (LAB2): Quantum chemical calculations
Computer laboratory exercise 1 (LAB2): Quantum chemical calculations Introduction: The objective of the second computer laboratory exercise is to get acquainted with a program for performing quantum chemical
More informationAqeel Mohsin Ali. Molecular Physics Group, Department of Physics, College of Science, University of Basrah, Basrah, Iraq
Journal of Physical Science, Vol. 23(2), 85 90, 2012 Theoretical Investigation for Neon Doping Effect on the Electronic Structure and Optical Properties of Rutile TiO 2 for Photocatalytic Applications
More informationDensity functional theory in solution: Implementing an implicit solvent model for CASTEP and ONETEP
Density functional theory in solution: Implementing an implicit solvent model for CASTEP and ONETEP, November 2016 James C. Womack University of Southampton, Southampton, UK Overview Background The model
More informationALMA: All-scale predictive design of heat management material structures
ALMA: All-scale predictive design of heat management material structures Version Date: 2015.11.13. Last updated 2015.12.02 Purpose of this document: Definition of a data organisation that is applicable
More informationA new extension of QM/MM methods: the adaptive buffered-force QM/MM method
A new extension of QM/MM methods: the adaptive buffered-force QM/MM method Letif Mones Engineering Department, University of Cambridge lam81@cam.ac.uk Overview Basic concept of the QM/MM methods MM vs.
More informationQuantum Monte Carlo Benchmarks Density Functionals: Si Defects
Quantum Monte Carlo Benchmarks Density Functionals: Si Defects K P Driver, W D Parker, R G Hennig, J W Wilkins (OSU) C J Umrigar (Cornell), R Martin, E Batista, B Uberuaga (LANL), J Heyd, G Scuseria (Rice)
More informationUnderstanding Electronic Excitations in Complex Systems
Understanding Electronic Excitations in Complex Systems Felix Plasser González Research Group Institute for Theoretical Chemistry, University of Vienna, Austria Innsbruck, September 23 rd, 2015 Introduction
More informationNanostructured materials for solar energy
Nanostructured materials for solar energy Water Splitting & Dye Solar Cells Journée Scientifique des Comices «Energie Solaire» du WARE 23 avril 2012 à Jambes Prof. Rudi Cloots, C. Henrist, Contributors:
More informationAndré Schleife Department of Materials Science and Engineering
André Schleife Department of Materials Science and Engineering Length Scales (c) ICAMS: http://www.icams.de/cms/upload/01_home/01_research_at_icams/length_scales_1024x780.png Goals for today: Background
More informationIgor A. Abrikosov Theoretical Physics, Department of Physics, Chemistry and Biology, Linköping University, Sweden
Ab initio simulations of materials properties: from fundamental theory towards materials design Igor A. Abrikosov (igor.abrikosov@ifm.liu.se) Theoretical Physics Department of Physics Chemistry and Biology
More informationLinking electronic and molecular structure: Insight into aqueous chloride solvation. Supplementary Information
Linking electronic and molecular structure: Insight into aqueous chloride solvation Ling Ge, Leonardo Bernasconi, and Patricia Hunt Department of Chemistry, Imperial College London, London SW7 2AZ, United
More informationSupporting Information for. Dynamics Study"
Supporting Information for "CO 2 Adsorption and Reactivity on Rutile TiO 2 (110) in Water: An Ab Initio Molecular Dynamics Study" Konstantin Klyukin and Vitaly Alexandrov,, Department of Chemical and Biomolecular
More information2D Materials with Strong Spin-orbit Coupling: Topological and Electronic Transport Properties
2D Materials with Strong Spin-orbit Coupling: Topological and Electronic Transport Properties Artem Pulkin California Institute of Technology (Caltech), Pasadena, CA 91125, US Institute of Physics, Ecole
More informationDensity Functional Theory (DFT) modelling of C60 and
ISPUB.COM The Internet Journal of Nanotechnology Volume 3 Number 1 Density Functional Theory (DFT) modelling of C60 and N@C60 N Kuganathan Citation N Kuganathan. Density Functional Theory (DFT) modelling
More informationThe Basics of Theoretical and Computational Chemistry
Bernd M. Rode, Thomas S. Hofer, and Michael D. Kugler The Basics of Theoretical and Computational Chemistry BICENTENNIA BICENTBNN I AL. WILEY-VCH Verlag GmbH & Co. KGaA V Contents Preface IX 1 Introduction
More informationAlgorithmic Challenges in Photodynamics Simulations
Algorithmic Challenges in Photodynamics Simulations Felix Plasser González Research Group Institute for Theoretical Chemistry, University of Vienna, Austria Grundlsee, 24 th February 2016 Photodynamics
More informationParallel Eigensolver Performance on High Performance Computers
Parallel Eigensolver Performance on High Performance Computers Andrew Sunderland Advanced Research Computing Group STFC Daresbury Laboratory CUG 2008 Helsinki 1 Summary (Briefly) Introduce parallel diagonalization
More informationImproved initial guess for minimum energy path calculations. Søren Smidstrup, 1, 2 Andreas Pedersen, 2, 3 Kurt Stokbro, 1 and Hannes Jónsson 2, 4
Improved initial guess for minimum energy path calculations Søren Smidstrup, 1, 2 Andreas Pedersen, 2, 3 Kurt Stokbro, 1 and Hannes Jónsson 2, 4 1) QuantumWise A/S, Lersø Parkallé 107, DK-2100 Copenhagen,
More informationExtended Wavefunction Analysis for Multireference Methods
Extended Wavefunction Analysis for Multireference Methods Felix Plasser González Research Group Institute for Theoretical Chemistry, University of Vienna, Austria Vienna, 1 st April 2016 Introduction Analysis
More informationMolecular Mechanics: The Ab Initio Foundation
Molecular Mechanics: The Ab Initio Foundation Ju Li GEM4 Summer School 2006 Cell and Molecular Mechanics in BioMedicine August 7 18, 2006, MIT, Cambridge, MA, USA 2 Outline Why are electrons quantum? Born-Oppenheimer
More informationCCSD(T) benchmarks of non-equilibrium water clusters: the importance of monomer deformation
CCSD(T) benchmarks of non-equilibrium water clusters: the importance of monomer deformation Biswajit Santra 1, Angelos Michaelides 1,2, and Matthias Scheffler 1 1 Fritz-Haber-Institut der MPG, Berlin,
More informationDepartment of Materials Science and Engineering, Research Institute of Advanced
Supporting Information High Energy Organic Cathode for Sodium Rechargeable Batteries Haegyeom Kim 1, Ji Eon Kwon 2, Byungju Lee 1, Jihyun Hong 1, Minah Lee 3, Soo Young Park 2*, and Kisuk Kang 1,4 * 1.
More informationThe Nature of the Interlayer Interaction in Bulk. and Few-Layer Phosphorus
Supporting Information for: The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus L. Shulenburger, A.D. Baczewski, Z. Zhu, J. Guan, and D. Tománek, Sandia National Laboratories, Albuquerque,
More informationSupporting Information Synthesis of (D)-erythrose from glycolaldehyde aqueous solutions under electric field
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2018 Supporting Information Synthesis of (D)-erythrose from glycolaldehyde aqueous solutions under electric
More informationPerformance optimization of WEST and Qbox on Intel Knights Landing
Performance optimization of WEST and Qbox on Intel Knights Landing Huihuo Zheng 1, Christopher Knight 1, Giulia Galli 1,2, Marco Govoni 1,2, and Francois Gygi 3 1 Argonne National Laboratory 2 University
More informationSupporting Information to: Theoretical analysis of the solvent effects on the magnetic exchange coupling in bis-nitroxides
Supporting Information to: Theoretical analysis of the solvent effects on the magnetic exchange coupling in bis-nitroxides Esther Coulaud, Denis Hagebaum-Reigner, Didier Siri, Paul Tordo and Nicolas Ferré
More informationIntroduction to Benchmark Test for Multi-scale Computational Materials Software
Introduction to Benchmark Test for Multi-scale Computational Materials Software Shun Xu*, Jian Zhang, Zhong Jin xushun@sccas.cn Computer Network Information Center Chinese Academy of Sciences (IPCC member)
More informationOptimization of quantum Monte Carlo (QMC) wave functions by energy minimization
Optimization of quantum Monte Carlo (QMC) wave functions by energy minimization Julien Toulouse, Cyrus Umrigar, Roland Assaraf Cornell Theory Center, Cornell University, Ithaca, New York, USA. Laboratoire
More informationSupporting Information for
Supporting Information for Dipolar Molecular Capping in Quantum Dot-Sensitized Oxides: Fermi Level Pinning Precludes Tuning Donor-Acceptor Energetics Hai I. Wang, 1,2 Hao Lu, 1 Yuki Nagata, 1 Mischa Bonn,
More information