Quantum Chemistry for Large Systems by Elias Rudberg
Quantum Chemistry for Large Systems by Elias Rudberg
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.
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.
This book explains the following
topics: The Dirac Theory, Scattering Problems and Born Approximation, Field
Theory, Examples of Quantized Field Theories, Free Particle Scattering Problems,
General Theory of Free Particle Scattering and Scattering By a Static
Potential.