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Electronic structure calculation codes on the Asgard and Gonzales clusters

Institut für Theoretische Physik, ETH. Institute of Metal Physics, RAS Ural State Technical University - UPI. Electronic structure calculation codes on the Asgard and Gonzales clusters. Alexey Lukoyanov Vladimir Mazurenko Anton Kozhevnikov Prof. Vladimir Anisimov Prof. Matthias Troyer.

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Electronic structure calculation codes on the Asgard and Gonzales clusters

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  1. Institut für Theoretische Physik, ETH Institute of Metal Physics, RASUral State Technical University - UPI Electronic structure calculation codes on the Asgard and Gonzales clusters Alexey Lukoyanov Vladimir Mazurenko Anton Kozhevnikov Prof. Vladimir Anisimov Prof. Matthias Troyer Institute of Metal Physics, RAS Ekaterinburg, Russia Institut für Theoretische Physik, ETH Zürich Beowulf Day, ETH Zürich 2006

  2. Physical problem:Compounds with strongly correlated electrons LDA+U+SO * LDA+DMFT (QMC) ** Schrödinger equation Dynamical mean-field theory is used to map the problem onto single-site Anderson impurity model for trial functions is reduced to eigenvalue problem Solution of this impurity problem with Quantum Monte Carlo method (Hirsch-Fye method) takes > 95 % of the total calculation time. This matrix diagonalization takes 80-90 % of the total calculation time. • Gonzalesfacilitates us • reduce calculation time • substentially increase QMC statistics • treat lower temperatures • Gonzalesfacilitates us • reduce calculation time • deal with large compounds *A.O. Shorikov, A.V. Lukoyanov, M.A. Korotin, and V.I. Anisimov, Phys. Rev. B 72, 024458 (2005) ** V.I. Anisimov, A.I. Poteryaev, M.A. Korotin, A.O. Anokhin, and G. Kotliar, J. Phys.: Condens. Matter 9, 7359 (1997)

  3. Parallel diagonalization of the matrixSCALAPACK and MPI for eigenvalue problem • Compound UPd3 with matrix 292×292 We replaced the set of the procedure from old mathematical library by SCALAPACK procedure PZHEGVX for Hermitian matrix. For UPd3 tests 4 procs and 128×128 is the best result. 

  4. Parallel QMC code MPI for LDA+DMFT (QMC) method • Compound SrVO3 with 3 degenerate orbitals and T = 1160.5 K ~ 2 h ~ 9 min  We used MPI code to the parallel QMC simulations. For test SrVO3 system LDA+DMFT runs more then 12 times faster.

  5. Plans • Continue development and optimization of our • LDA+U+SO and LDA+DMFT (QMC) codes • 2. Use Gonzales cluster for the electronic structure calculations • of strongly correlated compounds, e.g., (VO)2P2O7etc. • 3. Collaboration with the ALPS project http://alps.comp-phys.org • Previous publications: • Optical conductivity of ortho-II YBa2Cu3O6.5 E. Bascones, T.M. Rice, A.O. Shorikov, A.V. Lukoyanov, and V.I. Anisimov, Phys. Rev. B 71, 012505 (2005) • First-Order Transition between a Small Gap Semiconductor and a Ferromagnetic Metal in the Isoelectronic Alloy FeSi1-xGex V.I. Anisimov, R. Hlubina, M.A. Korotin, V.V. Mazurenko, T.M. Rice, A.O. Shorikov, and M. Sigrist, Phys. Rev. Lett. 89, 257203 (2002) • Analysis of magnetic properties of (VO)2P2O7 from Ab Initio calculations A.O. Shorikov, M. Troyer, V.V. Mazurenko, I.A. Nekrasov, V.I. Anisimov, Conference VNKSF-9, Krasnoyarsk, Russia (2003).

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