More quantum chemistry with BOINC
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1 More quantum chemistry with BOINC Martin Korth Theory of Condensed Matter group, Cavendish Laboratory University of Cambridge The 6th BOINC Workshop 01/09/2010
2 From Chemistry to Quantum Chemistry Chemistry science of composition, properties and changes of matter organic (carbon-based) chemistry, biochemistry,... Theoretical chemistry use of reasoning and computation to predict chemical phenomena chemoinformatics, molecular modeling,... Quantum Chemistry applies quantum mechanics to address problems in chemistry prediction of structure and reactivity of atoms and molecules
3 Quantum Chemistry Molecular electronic structure theory mathematical description of matter at the molecular scale based on the (electronic) Schrödinger equation Hierarchy of general approximations pure ab initio quantum mechanical treatment like DFT (QM) semiempirical QM treatments like AM1 (SE) (classical molecular mechanics treatments like AMBER (MM)) Hierarchy of QM approximations Hartree-Fock, post-hartree Fock methods like MP2 Density Functional Theory, Jacob s ladder of approximations
4
5 Accurate modeling of large systems? The hybrid QM/MM ansatz important inner region is described on QM level large outer region described on MM level approaches differ in how they combine both descriptions Existing QM/MM approaches based on standard QM (DFT) and MM (force fields) methods already very successful in describing the reactivity of biomolecular systems e.g. enzyme catalysis, photosynthesis,...
6 Our QM approach: Fixed Node Diffusion Monte Carlo What? models the electronic Schrödinger equation... Ψ(r, τ) τ = 1 2m 2 Ψ(r, τ) V (r)ψ(r, τ)... as a generalized diffusion process c(r, t) t = D 2 c(r, t) k(r)c(r, t) Why? exact solution within the so-called fixed node approximation very well suited for parallelization
7 Our project: Quantum Monte Carlo at home Already enabled us to find out how to do accurate and reliable FNDMC calculations for important biomolecular model systems like DNA base pairs... how much effort is needed to keep the effects of the fixed node approximation small for the calculation of reaction energies And will now move on to develop a QM/MM scheme with FNDMC to treat larger QM regions with higher accuracy... calculate reference data for biomolecular systems with relevance in enzyme catalysis
8 biomolecular model systems Hydrogen-bond dominated: Dispersion dominated: Mixed complexes:
9 benchmark reaction energies
10 accurate modeling of larger systems with FNDMC-QM/MM... work in progress...
11 Technical aspects: s new sidekick QMC and other computational methods for chemistry at the Grimme group, University of Münster (D) QMC for solid state physics at the Theory of Condensed Matter group, University of Cambridge (UK)
12 Technical aspects: Current topics (2010) Recent QuantumFIRE alpha test project for QMC in solid state physics and research into Quantum Foundations new main QMC app: CASINO (University of Cambridge, UK) additional QMC app: CHAMP (University of Twente, NL) new Pilot Wave Theory app: LOUIS Upcoming enable the screensaver for CASINO enable CASINO for GPU computing
13 Technical aspects: Future plans (2011) Extending our capabilities chemistry apps (Density functional theory and semiempirical QM methods) solid state physics apps (Density functional theory) choose open source projects were possible Volunteer Chemistry Initiative supply ready-to-go packages for Volunteer Computing with standard chemistry codes including a screensaver framework sponsors welcome...
14 Acknowledgments Money German National Academy of Sciences Leopoldina, Leopoldina postdoc stipend LPDS People Mike Towler (University of Cambridge, UK) Stefan Grimme (University of Münster, D) Claudia Filippi (University of Twente, NL)
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