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Quantum Chemical Methods Based on Electron-Charge Screening
Date
2012Type
ThesisDepartment
Chemistry
Degree Level
Honors Thesis
Degree Name
Chemistry
Abstract
In order to accurately predict the chemical properties of large molecular systems without drastically
increasing the computational cost, one can model electrons as quasi-particles (bare electrons
with a screening potential around them). By accounting for this screening in Schr¨odinger’s equation
with either a correlation factor of the wave function or an effective Hamiltonian, one can determine
a screening parameter for a given system. Then, by optimizing screening parameters for different
systems, one can develop a functional relationship for these parameters and use it to improve traditional
Hartree-Fock and density functional theory methods to obtain more accurate results, with
little increase in computational cost. In the two approaches considered, a variational approach and
an effective Hamiltonian approach, there appears to be little correlation between the determined
screening parameters from each approach. However, future investigation of the variational and
effective Hamiltonian approaches with other correlation factors and other screening potentials, respectively,
may produce better results.
Permanent link
http://hdl.handle.net/11714/549Additional Information
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