Materials Design and Discovery, and the Challenges of the Materials Genome Nicola Marzari, EPFL
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1 Materials Design and Discovery, and the Challenges of the Materials Genome Nicola Marzari, EPFL
2 The good news: Europe at the forefront in codes for materials To name just a few: Quantum- ESPRESSO (Trieste/ Cineca/EPFL), CP2K (UZH), CPMD (IBM Zurich), Abinit (Louvain), VASP (Wien), Castep and Onetep (Cambridge), SIESTA (Madrid), Wien2K (Wien), FLEUR (Julich), ExciUng/ELK (Berlin/Halle) E.g. 700 papers published in 2012 using Q- E
3 materials design
4 Digging for gold
5 5 or shopping for diamonds?
6 Some background on first- principles (i.e. quantum mechanical) materials
7 AROSA, CANTON DES GRISONS, 27 DECEMBER 1925 at the moment i am struggling with a new atomic theory. i am very optimistic about this thing and expect that if I can only solve it, it will be very beautiful. e. schrödinger
8
9 A lab that doubles every 14 months Total computing power in TOP Computing power (FLOPs) /1993 6/1994 6/1995 6/1996 6/1997 6/1998 6/1999 6/2000 6/2001 6/2002 6/2003 6/2004 6/2005 6/2006 6/2007 6/2008 6/2009 6/ / / / / / / / / / / / / / / / / /2009 Jack Dongarra, CCP 2011
10 ! Most cited papers in the history of APS! Journal! #!cites! Title! Author(s)! 1! PRB!(1988)! 39190! Development!of!the!ColleBSalvetti!CorrelationBEnergy!! Lee,!Yang,!Parr! 2! PRL!(1996)! 25452! Generalized!Gradient!Approximation!Made!Simple! Perdew,!Burke,!Ernzerhof! 3! PRA!(1988)! 22904! DensityBFunctional!ExchangeBEnergy!Approximation!...! Becke! 4! PR!(1965)! 20142! SelfBConsistent!Equations!Including!Exchange!and!Correlation!! Kohn!and!Sham! 5! PRB!(1996)!!!13731! Efficient!Iterative!Schemes!for!Ab!Initio!TotalBEnergy!! Kresse!and!Furthmuller! 6! PRB!(1976)! 13160!!!!Special!Points!for!BrillouinBZone!Integrations! Monkhorst!and!Pack! 7! PRB!(1992)! 10876! Accurate!and!Simple!Analytic!Representation!of!the!Electron!! Perdew!and!Wang! 8! PRB!(1999)! 10007! From!Ultrasoft!Pseudopotentials!to!the!Projector!Augmented!! Kresse!and!Joubert! 9! PRB!(1990)! 9840! Soft!SelfBConsistent!Pseudopotentials!in!a!Generalized!! Vanderbilt! 10! PR!(1964)! 9789! Inhomogeneous!Electron!Gas! Hohenberg!and!Kohn! 11! PRB!(1981)! 9787! SelfBInteraction!Correction!to!DensityBFunctional!Approx.!! Perdew!and!Zunger! 12! PRB!(1992)! 9786! Atoms,!Molecules,!Solids,!and!Surfaces!B!Applications!of!the!! Perdew,!Chevary,!! 13! PRB!(1986)! 9313! DensityBFunctional!Approx.!for!the!CorrelationBEnergy!! Perdew! 14! PR!(1934)! 9271! Note!on!an!Approximation!Treatment!for!ManyBElectron!Systems! Moller!and!Plesset! 15! PRB!(1994)! 9100! Projector!AugmentedBWave!Method! Blochl! 16! PRL!(1980)! 7751! GroundBState!of!the!ElectronBGas!by!a!Stochastic!Method! Ceperley!and!Alder! 17! PRL!(1987)!!!!!!7663! Inhibited!Spontaneous!Emission!in!Solid>State!Physics!! Yablonovitch! 18! PRL!(1986)! 7589! Atomic!Force!Microscope! Binnig,!Quate,!Gerber! 19! PRB!(1991)! 7425! Efficient!Pseudopotentials!for!PlaneBWave!Calculations! Troullier!and!Martins! 20! PRB!(1993)! 6925! Ab!initio!Molecular!Dynamics!for!Liquid!Metals! Kresse!and!Hafner! 21! PR!(1961)! 6467! Effects!of!Configuration!Interaction!on!Intensities!and!Phase!Shifts! Fano! 22! PR!(1957)! 6260! Theory!of!Superconductivity! Bardeen,!Cooper,!Schrieffer!!
11 What can first- principles do for me? Fairly straightorward, but *fundamental*: equilibrium structures, thermodynamic stability, thermomechanical properues, electronic structure, energeucs and reacuons Harder: vibrauonal and magneuc spectroscopies (IR, Raman, NMR, EPR), XPS/XANES, BCS superconducuvity, opucal absorpuon, phase diagrams Jedi master: thermal and electrical conducuviues, photoemission spectroscopies accuracy is a key challenge
12 Electrical and thermal transport from first- principles Nanoscale devices for microelectronics (either silicon or carbon based) Bulk or nanostructured thermoelectrics (harvesung waste energy, cooling) Source: Nature Materials
13 Microscopic origin of transport Density- theory hxp:// espresso.org
14 through spectroscopies P.H. Tan et al., Nature Materials (2012)
15 Thermal Si 1- x Ge x J. Garg, N. Bonini, B. Kozinsky and N. Marzari, Phys. Rev. LeX. (2011)
16 Mean free paths: Si 1- x Ge x J. Garg, N. Bonini, B. Kozinsky and N. Marzari, Phys. Rev. LeX. (2011)
17 Engineering high- performance thermoelectrics
18 Making sense of experiments: graphene A. Cepellob, N. Bonini, and N. Marzari (2013) expts from A. Balandin (Nature Materials 2011)
19 ρ e ph (Ω) Theory Experiment (Efetov & Kim) Upper bounds on intrinsic mobility T (K) n (10 13 cm 2 ) (c) T (K) n (10 13 cm 2 ) (d) T (K) Theory T (K) Experiment (Efetov & Kim) C. H. Park, N. Bonini, G. Samzonides, B. Kozinsky, and N. Marzari (2013)
20 How many materials do we know? ICSD (InternaUonal Crystallographic Structure Database): 143,000 entries Very lixle is known for the vast majority of these Basic properues for all of them can be calculated in a few hours on petaflop- class machines
21 Materials design: Once a material property can be calculated accurately from quantum simula@ons, it becomes straightorward to explore rapidly and systema@cally thousands of compounds for improved performance.
22
23 è descriptors è high- throughput searches Courtesy of S. Curtarolo / Nature Materials (2013)
24 Novel ferroelectric perovskites G. Pizzi, A. Cepellob, S. Halilov and in with M. Fornari, G. Ceder, R. Armiento, B. Kozinsky
25 Ferroelectric phase Cubic Orthorhombic Tetragonal Rhombohedral Preliminary results F(T) of rhombohedral phase taken as reference Crossing points where phase transitions occur T (K) DFT Exp T-C O-T R O T C R-O
26 Run computer laboratories with a materials informa@cs platorm: prepare, organize, run, store, datamine, share, repeat Developing AIDA ( Automated Infrastructure and Database for Ab- ini@o calcula@ons - EPFL+Robert Bosch RTC) a librarian: job tracking and organizauon of all present and future acuviues of a group a library: databases of jobs and job results a network of connected libraries: possibility to share databases with of other groups
27 User interface Select: Structure Codes Desired AIDA server Backed up data storage and databases Codes database Structures Database Database: History Permanent results storage Data analysis CSCS Input file Output parser Work submission on clusters User interface
28 AIDA network Clusters Users Group 1 AIDA server Databases Private data Public/shared data Permissions for access to each entry (calcula@on, structure,...) UUIDs associated to each entry Scripts to download/upload entries from/to remote DBs or sync two AIDA DBs Some data shared AIDA server AIDA server Group 2 Some data shared Group 3
29 Rapid and long- term reproducibility of workflows and dependencies
30 Conclusions First- principles have reached accuracy for many (but not all!) materials and materials Intelligent high- throughput searches are the next, natural step, and lead to materials design and discovery laboratories can and should be organized with an infrastructure to organize, run, store, datamine, share, and repeat
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