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

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Presentation transcript:

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 YearCPUClockMemoryHD 1986IBM XT4.77 MHz640 KB20 MB 1988IBM AT12 MHz2 MB40 MB MHz4 MB80 MB MHz8 MB80 MB 1997Pentium100 MHz64 MB20 GB

PC Evolution YearCPUClockMemoryHD 1998Pentium II400 MHz512 MB80 GB 2000Pentium III733 MHz1 GB120 GB 2002Pentium 42.4 GHz2 GB200 GB 2006Core 2 Quad2.8 GHz8 GB500 GB 2009i GHz12 GB1 TB 2014i K4.5 GHz64 GB3 TB

45 nm 32 nm 22 nm

Performance/Cost GPU? 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 (1 st ) 694 T 8.1 P ALPS (NCHC 御風者 ): cores, 177 TFlop (42nd)

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

Methods for Quantum Chemical Calculation Density Functional Theory LSDA  GGA  Hybrid GGA  Double-Hybrid-Meta GGA Ab Initio Theory HF, AM1, PM3  MP2  QCISD(T), CCSD(T), BD(T) Gaussian-n, G3s, CBS, Wn INDO  CIS  TD-DFT  EOM-CCSD, CCn CASSCF  CASPT2  MRCI  MRCI-PT2 Hybrid Methods MCG3-DFT, MLSE-DFT Correlation-Consistent Basis Sets Dunning ’ s cc-pVnZ, aug-cc-pVnZ (pp)