Relaxed Hartree-Fock (RxHF) Approach to use ab-initio Quantum Computation for Bigger Systems
Emerging Issues in Science and Technology Vol. 4,
Page 1-8
Abstract
The Application of ab-initio quantum theory is restricted for bigger systems due to huge computation costs. In this work a new approach is described which allows us to apply an ab-initio quantum method for bigger systems. It is shown that the dynamical electron correlation may be achieved by relaxing Pauli’s exclusion principle partially. Thus, a restricted Hartree-Fock electron configuration may be considered as a perturbed system of the exact configuration. Using this physical concept, the matrix elements of the relaxation operators are constructed. Projecting this relaxation operator on to Hartree-Fock wave function gives dynamical electron correlation energy directly. This method is simple and implemented successfully for azulene and its chloride derivative to predict their absorption spectra.
Keywords:
- Relaxed Hartree-Fock approach
- dynamica l electron correlation
- Azulene
- absorption spectra
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