tuturial ab initio density functional calculations with
play

Tuturial: ( ab initio ) Density Functional Calculations with FPLO - PowerPoint PPT Presentation

Feb 20, 2023 •324 likes •384 views

Tuturial: ( ab initio ) Density Functional Calculations with FPLO Manuel Richter (IFW Dresden) FPLO: full-potential local-orbital code; http://www.fplo.de 100,000 FORTRAN lines; 100,000 C lines; 20 person years here: basic handling of the

  1. Tuturial: ( ab initio ) Density Functional Calculations with FPLO Manuel Richter (IFW Dresden) FPLO: full-potential local-orbital code; http://www.fplo.de 100,000 FORTRAN lines; 100,000 C lines; 20 person years here: basic handling of the code, no internal stuff You will sit at the computer and solve tasks, 40 students at 20 computers assisted by 4 tutors: band structure of Al; magnetic moment of Fe; magneto-crystalline anisotropy of Co; magnetic ground state of Ni 2

  2. Electronic Structure: LDA, LSDA, Tight Binding, DMFT Manuel Richter (IFW Dresden) A Local Density Approximation (LDA) B Tight Binding Approximation (TB) C Local Spin Density Approximation (LSDA) D Applications and a Hint on Dynamical Mean Field Theory (DMFT)

  3. Dresden: founded in 1206; flooded in 2002 500.000 inhabitants, 50.000 at University, 3 Max-Planck-Institutes, 3 Leibniz-Institutes IFW: Solid State and Materials Res. Hamburg ≈ 450 employees, 65 staff scientists Berlin Theoretical Solid State Physics Dresden Pl with 10 senior scientists, 3 postdocs, 6 PhD students, guests, Munich Prague ≈ 300 CPUs

  4. Recommended Literature: LDA H. Eschrig The Fundamentals of Density Functional Theory EAGLE 2003, ISBN 3-937219-04-8 TB J. Singleton Band Theory and Electronic Properties of Solids Oxford University Press 2006, ISBN 0-19-850644-9 LSDA S. Blundell Magnetism in Condensed Matter Oxford University Press 2006, ISBN 0-19-850591-4 J. K¨ ubler Theory of Itinerant Electron Magnetism Oxford University Press 2000, ISBN 0-19-850028-9 M. Richter Band structure theory of magnetism in 3d-4f compounds J. Phys. D: Applied Physics 31 , 1017–1048 (1998) DMFT A. Georges Dynamical mean-field theory of strongly correlated et al. fermion systems and the limit of infinite dimensions Rev. Mod. Phys. 68 , 13–125 (1996)

Recommend

The dispersive optical model as an interface between FRIB ab initio calculations and experiment

The dispersive optical model as an interface between FRIB ab initio calculations and experiment

The dispersive optical model as an interface between FRIB ab initio calculations and experiment 6/20/2018 Motivation Greens functions/propagator method W i m D i c k h o vehicle for ab initio calculations > matter f

615 views • 48 slides
Density Functional Theory Barry T Pickup Department of Chemistry University of Sheffield

Density Functional Theory Barry T Pickup Department of Chemistry University of Sheffield

Density Functional Theory Barry T Pickup Department of Chemistry University of Sheffield Density Functional Theory Over 90% of modern Quantum Chemistry calculations use some form of density functional methodology. Over 95% of band theory

496 views • 23 slides
Large scale plane wave pseudopotential density functional calculations on GPU clusters Long Wang

Large scale plane wave pseudopotential density functional calculations on GPU clusters Long Wang

Large scale plane wave pseudopotential density functional calculations on GPU clusters Long Wang 1 , Weile Jia 1 , Xuebin Chi 1 , Weiguo Gao 2 , Lin-Wang Wang 3 (1) Supercomputing Center, Chinese Academy of Science (2) Fudan University (3)

470 views • 22 slides
Combining DFT and Machine Learning Towards faster and more accurate ab-initio calculations

Combining DFT and Machine Learning Towards faster and more accurate ab-initio calculations

Combining DFT and Machine Learning Towards faster and more accurate ab-initio calculations Sebastian Dick, Department of Physics and Astronomy, Stony Brook University Fernandez-Serra Group Jr. Researcher Award, 08/16/2018 Introduction

392 views • 20 slides
Mechanical properties of solids: density functional theory ry calculations Artem Kabanov SCTMS

Mechanical properties of solids: density functional theory ry calculations Artem Kabanov SCTMS

Mechanical properties of solids: density functional theory ry calculations Artem Kabanov SCTMS Samara, Russia ver. 1.0 Early history ry Solids Solids Deformations Deformations Deformations Deformations Deformations Elastic

520 views • 40 slides
The determination of cluster structures combining infrared spectroscopy and density functional

The determination of cluster structures combining infrared spectroscopy and density functional

The determination of cluster structures combining infrared spectroscopy and density functional theory calculations Piero Ferrari Quantum Solid-State Physics KU Leuven, Belgium Metal clusters What is a cluster of atoms? Atom Cluster

279 views • 17 slides
Ab-initio calculations of neutrino-nucleus interactions Nuclear and Particle Theory for

Ab-initio calculations of neutrino-nucleus interactions Nuclear and Particle Theory for

Ab-initio calculations of neutrino-nucleus interactions Nuclear and Particle Theory for Accelerator Neutrino Experiments, May 911, 2019, Fermilab Alessandro Lovato In collaboration with: O. Benhar, J. Carlson, S. Gandolfi, W. Leidemann, G.

585 views • 43 slides
Parallel scaling of Teters Minimization for Ab Initio Calculations Torsten Hoefler Department

Parallel scaling of Teters Minimization for Ab Initio Calculations Torsten Hoefler Department

Introduction Parallelization Hunting the Overlap Parallel scaling of Teters Minimization for Ab Initio Calculations Torsten Hoefler Department of Computer Science Technical University of Chemnitz HPCNano Workshop 2006 Supercomputing06

568 views • 34 slides
Ab initio nuclear structure calculations Thomas Papenbrock and Coworkers: G. Hagen, D. J. Dean,

Ab initio nuclear structure calculations Thomas Papenbrock and Coworkers: G. Hagen, D. J. Dean,

Ab initio nuclear structure calculations Thomas Papenbrock and Coworkers: G. Hagen, D. J. Dean, M. Hjorth-Jensen, B. Velamur Asokan Happy Birthday, Jochen! EMMI workshop Strongly coupled systems

381 views • 19 slides
A Joint Study on Juglone Metal Complexes by Infrared Spectroscopy and Density Functional Theory

A Joint Study on Juglone Metal Complexes by Infrared Spectroscopy and Density Functional Theory

A Joint Study on Juglone Metal Complexes by Infrared Spectroscopy and Density Functional Theory Calculations Andrea Defant, Costantino Tomasi and Ines Mancini Laboratorio di Chimica Bioorganica, Dipartimento di Fisica, Universit di Trento, via

611 views • 3 slides
An introduction to linear response and to phonon calculations Reference: Phonons and

An introduction to linear response and to phonon calculations Reference: Phonons and

An introduction to linear response and to phonon calculations Reference: Phonons and related crystal properties from density-functional perturbation theory , S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73 ,

972 views • 29 slides
Fast, scalable and accurate finite-element based ab initio calculations using mixed precision

Fast, scalable and accurate finite-element based ab initio calculations using mixed precision

Fast, scalable and accurate finite-element based ab initio calculations using mixed precision computing Vikram Gavini Department of Mechanical Engineering Department of Materials Science and Engineering University of Michigan, Ann Arbor

412 views • 29 slides
The Local Density Approximation in Density Functional Theory Robert Seiringer IST Austria Based

The Local Density Approximation in Density Functional Theory Robert Seiringer IST Austria Based

The Local Density Approximation in Density Functional Theory Robert Seiringer IST Austria Based on joint work with Mathieu Lewin and Elliott Lieb: Journal de l Ecole polytechnique Math ematiques, Tome 5, 79116 (2018)

274 views • 12 slides
Concepts and Math Problems in Electronic Structure Calculations Lin-Wang Wang Scientific

Concepts and Math Problems in Electronic Structure Calculations Lin-Wang Wang Scientific

Concepts and Math Problems in Electronic Structure Calculations Lin-Wang Wang Scientific Computing Group Many-body Schrodingers equations Density functional theory and single particle equation Selfconsistent calculation/nonlinear

713 views • 31 slides
Nuclear Energy Density Functional from Chiral Two- and Three-Nucleon Interactions N. Kaiser EMMI

Nuclear Energy Density Functional from Chiral Two- and Three-Nucleon Interactions N. Kaiser EMMI

Nuclear Energy Density Functional from Chiral Two- and Three-Nucleon Interactions N. Kaiser EMMI seminar, 3.May 2012 Introduction: nuclear energy density functional Tool: (improved) density-matrix expansion Chiral two- and three-nucleon

180 views • 15 slides
[G014] A Mechanistic Study of Hydroxide Anion Addition to Cyclobutane-1,2-dione by Density

[G014] A Mechanistic Study of Hydroxide Anion Addition to Cyclobutane-1,2-dione by Density

[G014] A Mechanistic Study of Hydroxide Anion Addition to Cyclobutane-1,2-dione by Density Functional Theory Calculations Nargis Sultana and Walter M.F. Fabian Institut fr Chemie, Karl Franzens Universitt Graz, A-8010 Graz, Austria Abstract

483 views • 5 slides
Quantum Monte Carlo calculations for light nuclei using chiral forces Joel Lynn Theoretical

Quantum Monte Carlo calculations for light nuclei using chiral forces Joel Lynn Theoretical

Quantum Monte Carlo calculations for light nuclei using chiral forces Joel Lynn Theoretical Division, Los Alamos National Laboratory March 19, 2014 Outline 1 Motivation Ab-initio calculations for nuclei Nuclear interactions Phenomenology

703 views • 35 slides
Parallel Numerical Algorithms Chapter 7 Differential Equations Section 7.4 Electronic

Parallel Numerical Algorithms Chapter 7 Differential Equations Section 7.4 Electronic

Electronic Structure Calculations Density Functional Theory Hartree-Fock Method Post-Hartree-Fock Methods Parallel Numerical Algorithms Chapter 7 Differential Equations Section 7.4 Electronic Structure Calculations Edgar Solomonik

689 views • 27 slides
Electron Density-Based Machine Learning for Accelerating Quantum Calculations Joshua Lansford and

Electron Density-Based Machine Learning for Accelerating Quantum Calculations Joshua Lansford and

Electron Density-Based Machine Learning for Accelerating Quantum Calculations Joshua Lansford and D. G. Vlachos 2019 Blue Waters Symposium, Sunriver OR June 5, 2019 Materials Gap in Catalysis: Theory and Experiments [2] [1] 8.29 5.75 Pt Au

767 views • 27 slides
Density functional theory and optimal transportation with Coulomb cost. Codina Cotar (joint

Density functional theory and optimal transportation with Coulomb cost. Codina Cotar (joint

Density functional theory and optimal transportation with Coulomb cost. Density functional theory and optimal transportation with Coulomb cost. Codina Cotar (joint works with G. Friesecke, C. Klueppelberg, C. Mendl and B. Pass) April 02, 2014

269 views • 25 slides
Wavelet-Based DFT calculations on Massively Ab initio codes BigDFT Parallel Hybrid Architectures

Wavelet-Based DFT calculations on Massively Ab initio codes BigDFT Parallel Hybrid Architectures

Summer School CEA-EDF-INRIA Toward petaflop numerical simulation on parallel hybrid architectures BigDFT and INRIA C ENTRE DE R ECHERCHE GPU S OPHIA A NTIPOLIS , F RANCE Atomistic Simulations DFT Wavelet-Based DFT calculations on Massively

981 views • 63 slides
Introduction and Overview of the Reduced Density Matrix Functional Theory N. N. Lathiotakis

Introduction and Overview of the Reduced Density Matrix Functional Theory N. N. Lathiotakis

Connection to Hartree Fock RDMFT Functionals and Minimization Applications Introduction and Overview of the Reduced Density Matrix Functional Theory N. N. Lathiotakis Theoretical and Physical Chemistry Institute, National Hellenic Research

605 views • 43 slides
Intensification of Low-Density Developments: Functional Bridging Buildings MNDRF SUL Project

Intensification of Low-Density Developments: Functional Bridging Buildings MNDRF SUL Project

Intensification of Low-Density Developments: Functional Bridging Buildings MNDRF SUL Project 2013-4 Chiew Sing-Ping School of Civil and Environmental Engineering Nanyang Technological University, Singapore 6 August 2014 1 More Ancient

361 views • 24 slides
Ab initio modelling methods Al Kikhney EMBL Hamburg Ab initio shape reconstruction Log I(s)

Ab initio modelling methods Al Kikhney EMBL Hamburg Ab initio shape reconstruction Log I(s)

Small angle scattering Ab initio modelling methods Al Kikhney EMBL Hamburg Ab initio shape reconstruction Log I(s) Experimental data s Ab initio shape reconstruction Log I(s) Experimental data Model s Ab initio shape reconstruction Log

651 views • 47 slides

More recommend