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Computer Evolution and Computational Chemistry

Computer Evolution and Computational Chemistry. 胡維平 國立中正大學化學暨生物化學系. An Early Computer. ENIAC, 1947 US Army 27 ton 63 m 2 5 kHz ~400 FLOP 150 kW. PC Evolution. PC Evolution. 22 nm. 32 nm. 45 nm. FLOPS (double precision) Intel 8088/8087: 1 M Intel: i7 965 XE: 70 G

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Computer Evolution and Computational Chemistry

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  1. Computer Evolution and Computational Chemistry 胡維平 國立中正大學化學暨生物化學系

  2. An Early Computer ENIAC, 1947 US Army 27 ton 63 m2 5 kHz ~400 FLOP 150 kW

  3. PC Evolution

  4. PC Evolution

  5. 22 nm 32 nm 45 nm

  6. FLOPS (double precision) Intel 8088/8087: 1 M Intel: i7 965 XE: 70 G Nvidia Tesla C1060: 78 G AMD FireStream 9270: 240 G IBM 1350: 27 T (342 th) Cray Jaguar: 1.75 P (1st) SETI@Home: 694 T Folding@Home: 8.1 P ALPS (NCHC 御風者):25600cores, 177 TFlop (42nd) GPU? Performance/Cost

  7. Programs for Quantum Chemical Calculation Gaussian 86, 88, 90, 92, 94, 98, 03, 09 Molpro Gamess ACESII Q-Chem(Spartan) Turbomol NWChem CASTEP VASP

  8. Methods for Quantum Chemical Calculation • Density Functional TheoryLSDA  GGA  Hybrid GGA  Double-Hybrid-Meta GGA • Ab Initio TheoryHF, AM1, PM3  MP2  QCISD(T), CCSD(T), BD(T)Gaussian-n, G3s, CBS, WnINDO  CIS  TD-DFT  EOM-CCSD, CCnCASSCF  CASPT2  MRCI  MRCI-PT2 • Hybrid MethodsMCG3-DFT, MLSE-DFT • Correlation-Consistent Basis Sets Dunning’s cc-pVnZ, aug-cc-pVnZ (pp)

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