Search for dissertations about: "orbital localization Theoretical chemistry electron correlation analytic gradients Cholesky decomposition density fitting quantum chemistry Teoretisk kemi kvantkemi"
Found 1 swedish dissertation containing the words orbital localization Theoretical chemistry electron correlation analytic gradients Cholesky decomposition density fitting quantum chemistry Teoretisk kemi kvantkemi.
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1. New Approaches to Large-Scale Electronic Structure Calculations
Abstract : Recent years have witnessed a growing interest of the scientific community for the use of ab initio and density functional theory methods in theoretical studies of molecules containing many atoms. However, the `scaling wall' of some of the most accurate of such methods is often an obstacle for their applicability to systems of real-life interest, e. READ MORE
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