Computational Aspects of Combinatorial Quantum Chemistry
Copyright policy )Computational Aspects of Combinatorial Quantum Chemistry
The Additive Fuzzy Density Fragmentation (AFDF) principle and the Adjustable Density Matrix Assembler (ADMA) methods are proposed for a combinatorial construction of electron density representations of a series of macromolecules, related to one another by combinatorial reassignments of constituent fragments. Some of the fundamental computational aspects of the ADMA-based Combinatorial Quantum Chemistry (ADMA-CQC) approach are discussed, with special emphasis on the constraints provided by the recently proven holographic properties of molecular electron densities.
- University of Saskatchewan Canada
electron density representations, adjustable density matrix assembler, holographic properties, Many-body theory; quantum Hall effect, macromolecules, additive fuzzy density fragmentation principle, Molecular physics, Computational methods for problems pertaining to quantum theory
electron density representations, adjustable density matrix assembler, holographic properties, Many-body theory; quantum Hall effect, macromolecules, additive fuzzy density fragmentation principle, Molecular physics, Computational methods for problems pertaining to quantum theory
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