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EPK0189651SN2BariersbigregionHF

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Odm ID
9a3b5b86-e0c2-411a-8b0f-156fdd032586
Title
EPK0189651SN2BariersbigregionHF
Notes
The-theory-of-quantum-mechanics-provides-the-means-to-calculate-the-structure-of-molecules-and-how-molecules-will-behave-The-calculations-are-complicated-partly-because-a-molecule-has-many-interacting-components-and-partly-because-of-the-intrinsic-complications-of-quantum-mechanics-itself-Exact-quantum-mechanical-results-can-be-obtained-for-the-simplest-of-systems-but-for-real-problems-approximations-are-needed-The-field-that-produces-these-approximations-then-converts-them-into-usable-software-tools-is-molecular-electronic-structure-theoryIt-turns-out-that-the-most-highly-cited-papers-in-chemistry-describe-breakthroughs-in-molecular-electronic-structure-theory-The-reason-is-that-these-methods-can-be-applied-universally-they-can-inform-us-about-the-structure-and-reactivity-of-any-molecule-so-they-are-used-by-an-enormous-range-of-chemistsCurrently-two-approximations-dominate-the-field-density-functional-theory-DFT-and-coupled-cluster-theory-CC-The-first-is-very-efficient-ie-runs-quickly-on-computers-and-the-second-is-amazingly-accurate-for-many-problems-There-has-been-a-great-deal-of-progress-in-making-DFT-more-accurate-and-CC-theory-more-efficient-our-group-has-been-involved-in-some-of-these-effortsIn-this-proposal-we-set-out-a-new-branch-of-molecular-electronic-structure-theory-based-on-the-concept-of-treating-the-electrons-one-pair-at-a-time-but-with-each-pair-embedded-in-a-model-provided-by-the-rest-of-the-molecule-These-methods-could-be-revolutionary-because-their-cost-appears-not-much-greater-than-that-of-DFT-but-their-accuracy-could-be-competitive-with-CC-theory-Now-is-the-right-time-for-this-research-partly-because-of-the-demand-for-better-theoretical-methods-and-partly-because-recent-breakthroughs-in-quantum-embedding-theory-give-a-remarkable-opportunity-to-build-new-and-potentially-amazing-electronic-structure-methods
Author
Simon-Bennie-Frederick-Manby-
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Metadata Updated
2015-10-11 18:10:18
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ckan
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en
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