Connecting Experiment and Theory across Length and Time-scales Algorithms and Software for Materials Research C yber I nfrastructure J. J. Rehr Department.

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Presentation transcript:

Connecting Experiment and Theory across Length and Time-scales Algorithms and Software for Materials Research C yber I nfrastructure J. J. Rehr Department of Physics University of Washington Seattle, WA

Why we need computational theory: ``If I can’t calculate it, I don’t understand it.” R.P. Feynman

What’s going on outside NSF in CI for computational materials research?

CI at the DOE CMSNCMSN Currently five CRTs linking scientists at Universities, National Laboratories and Industry Advanced Computation Synchrotron x-ray sources

CI in Europe E uropean T heoretical S pectroscopy F acility n anoquanta Psi_k WIEN2k, VASP, ABINIT, ADF, …

Example 1: Multiple frequency scales: X-ray Absorption Spectra (XAS) Photon energy (eV) fcc Al UVX-ray arXiv:cond-mat/ theory vs expt

CI: New Theory/Algorithm development: Green’s Function Codes ● Beyond Ground State Density Functional Theory and Quasiparticles ● Inelastic losses, self-energy Σ, vibrations, … ● Core-hole effects + Σ

Paradigm shift: Use Green’s functions not wave functions! Efficient! Ψ

FEFF8 USER FRIENDLY ab initio XAS Code BN Core-hole, SCF potentials Essential! 89 atom cluster Matrix inversion

FAST Parallel Computing Algorithms MPI: Natural parallelization G(E) Each CPU does few energies Lanczos: Iterative matrix inverse Smooth crossover between XANES and EXAFS! 1/N CPU FEFFMPI

J. J. Rehr & R.C. Albers Rev. Mod. Phys. 72, 621 (2000) Impact: Quantitative Theory of XAS; Quantitative Analysis of EXAFS and XANES 1000’s of applications

Impact on Science: Quantitative Theory of Optical Response UV – X-ray Optical Response Dielectric function Energy Loss (EELS) Absorption coefficient Refractive index Reflectivity X-ray scattering factors f = f 0 +f 1 + if 2 Full spectrum Green’s function (FEFF8MPI) codes

CI: Bayesian Fit to Experiment Approach: Minimize χ 2 =Σ i |μ i theory (X) -μ i expt | 2 + xAx (a priori information) → [Q + A] x = b Q information matrix A a priori matrix b normalized signal x parameters R,N, … μ 0 J. Synchrotron Rad. 12,70 (2004) Natural separation into Relevant (Q dominates) or Irrelevant (A dominates) parameters Combined fit of XAFS+XANES w/ a priori information

Real time approach for non-linear optical response in nano-scale systems Photonics Devices Y. Takimoto, F. Vila, and J. J. Rehr Supported by NSF Science and Technology Center at UW Grant DMR (Y.T. and F.V) and DOE Grant DE-FG02-97ER45623 (JJR) and facilitated by the DOE CMSN. Example 2: Multiple length/time scales

CI: Real Time-TDDFT for Nano-scale systems* Perturbation ΔH(t) = − E · x θ(-t) Real space/real time solution to Kohn-Sham equations *TDDFT extension of SIESTA (LCAO Basis) A.Tsolakidis, D. Sanchez-Portal and R.M. Martin, Phys. Rev. B (2002); extended by Y. Takimoto et al.

Static Limit

Optical absorption of FTC chromophores from RT-TDDFT vs experiment FTC(A) FTC(B) FTC(C) Expt: L. Dalton et al. (UW)

CI: New Algorithms for Frequency Dependent Nonlinear response of large organic photonic chromophores Response function Re B 333 (ω) is related to the imaginary part of the first-order non-linear polarizability β 333. Nonlinear response of FTC chromophore

CI Computer-science Nuts and Bolts for Combined, user-friendly codes NEED: standard Input/Output protocols e.g. XML I/O new international standardXML (SIESTA, ABINIT, chemistry CPL …) Graphical User Interfaces GUIs e.g. JAVA, PERL or XML based: XFORM – XHTMLJAVA International cooperation (e.g. EU: n anoquanta, CML)

FEFFML – prototype XML for FEFF XML (Yoshi Takimoto, UW) schema for FEFF output xmu.dat E E E xmu.xml in Excel

CI: GUI Development in FEFF (JAVA)JAVA (J. Kas UW)

R x CI for MR Theory Develop user-friendly codes for materials research Combined ground state, excited state, & analysis codes Condensed matter toolkit Develop Quantitative understanding of excited states Linking theory and experiment across length & time scales Quantitative Interpretation of Spectra Train high-performance-computation savvy grad students and postdocs

That ’ s all folks!

CMSN-ESESRF

ETSF

Inelastic losses Ab initio Inelastic Mean Free Path Ab initio Collision Stopping Power Application: New Detector Design (PNNL - DHS) FEFF8-MP λ[ ε(ω) ] CSP [ ε(ω) ] arXiv:cond-mat/

Optical Constants FEFF8 vs DESY TablesTables