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Quantum Chemistry for Large Systems by Elias Rudberg
This note covers Hartree fock theory, Density functional theory, Integral evaluation, Coulomb matrix construction, Exchange matrix construction, Density matrix purification, Storage and manipulation of matrices, Large quantum chemistry calculations in practice and final remarks.
Author(s): Elias Rudberg
68 Pages
Quantum Chemistry Molecules for Innovations
This book is devoted for the theoretical foundations and innovative applications in quantum chemistry. Topics covered includes: Numerical Solution of Linear Ordinary Differential Equations in Quantum Chemistry by Spectral Method, Composite Method Employing Pseudopotential at CCSD(T) Level, Quantum Chemical Calculations for some Isatin Thiosemicarbazones, Elementary Molecular Mechanisms of the Spontaneous Point Mutations in DNA, Quantum Chemistry and Chemometrics Applied to Conformational Analysis, Charge Carrier Mobility in Phthalocyanines, Theoretical Study for High Energy Density Compounds from Cyclophosphazene.
Author(s): Tomofumi Tada
212 Pages
