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, 1947US Army27 ton63 m2

5 kHz~400 FLOP150 kW

PC Evolution

Year CPU Clock Memory HD

1986 IBM XT 4.77 MHz 640 KB 20 MB

1988 IBM AT 12 MHz 2 MB 40 MB

1989 80386 16 MHz 4 MB 80 MB

1991 80486 33 MHz 8 MB 80 MB

1997 Pentium 100 MHz 64 MB 20 GB

PC Evolution

Year CPU Clock Memory HD

1998 Pentium II 400 MHz 512 MB 80 GB

2000 Pentium III 733 MHz 1 GB 120 GB

2002 Pentium 4 2.4 GHz 2 GB 200 GB

2006 Core 2 Quad 2.8 GHz 8 GB 500 GB

2009 i7-920 3.8 GHz 12 GB 1 TB

2014 i7-4930 K 4.5 GHz 64 GB 3 TB

45 nm

32 nm

22 nm

Performance/Cost

GPU?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 (1st)

SETI@Home: 694 T

Folding@Home: 8.1 P

ALPS (NCHC 御風者 ):25600 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 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)