jeremy lai texas academy of mathematics and science
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The correlation-consistent composite approach: Implementation of the resolution-of-the-identity approximation. Jeremy Lai Texas Academy of Mathematics and Science Dr . Angela K. Wilson, Department of Chemistry College of Arts and Sciences University of North Texas. - PowerPoint PPT PresentationTRANSCRIPT
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The correlation-consistent composite approach: Implementation of the resolution-of-the-identity approximation
Jeremy LaiTexas Academy of Mathematics and ScienceDr. Angela K. Wilson, Department of ChemistryCollege of Arts and Sciences University of North Texas
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Computational ChemistryIndustries:
◦Materials Science◦Petrochemicals◦Medicine
Computers can work overnight!Especially useful for
◦Dangerous reactions◦Short-lived reactions◦Expensive reactions
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Ab initio MethodsExtremely accurateNo experimental evidenceComputational cost
◦CPU Time◦Disk Space Requirements◦Memory Requirements
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Why so expensive?Schrodinger Equation:
Can’t solve that, we make approximations◦Hartree-Fock Theory ◦Møller-Plesset perturbation theory◦Coupled-Cluster theory◦For two electron interaction:
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Coulomb Integral
H2 has 2 electronsC2H6O has 20 electronsC6H12 has 36 electrons
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Cyclohexane C6H12
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Protein
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Protein Dimer
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The correlation-consistent composite approach (ccCA)3.3 years or 20 days?ccCA made medium-sized
molecules more practical4 additive steps
◦Reference Energy (MP2)◦Correlation Energy (CCSD(T))◦Core-Valence Energy (MP2)◦Scalar-Relativistic Energy (MP2)
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Resolution-of-the-Identity ApproximationUnity operator
Theoretically reduces computational cost by 2 orders of magnitude
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ExperimentTested RI-ccCA with G2/97 Test
SetOver 100 second-row and third-
row moleculesUsed Molpro, a computation
chemistry software packageUsed the Department of
Chemistry’s CRUNTCh supercomputers
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Does it work?
0
10
20
30
40
50
60
70
80
90
100
CPU Timings
Molecular Size (correlates to number of non-hydrogen atoms)
Perc
enta
ge S
vin
gs
41 2 3 5
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Does it work? (cont.)
75
80
85
90
95
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Disk Space
Molecular Size (correlates to number of non-hydrogen atoms)
Perc
enta
ge S
avin
gs
1 2 3 4 5
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Summary of RI-ccCAFavorable relationship with
molecular sizeReduces CPU timeReduces Disk SpaceReduces Wall TimeMakes large-sized molecules more
practical◦Carbon nanotubes◦Small proteins◦Next-generation fuels
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Summary of RI-ccCA (cont.)More efficient for
small-sized molecules and medium-sized
This means we can now use
$1000 Computer instead of $100,000 Supercomputer
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AcknowledgementsDr. Angela K. Wilson
◦Principal InvestigatorDr. Brian P. Prascher
◦Graduate StudentCenter for the Advancement of
Scientific Computing and Modeling (CASCaM)
University of North TexasTAMS Summer Research
Scholarship