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Research Paper | Physics | India | Volume 2 Issue 12, December 2013
Quantum Computational Ab-initio Methods with Different Perturbation Theories and their Application to Nonlinear Optical Material Investigations
Abstract: The search of a novel non linear optical material is usually done by intelligent assumption and synthesis feasibility. Computational chemistry techniques play important role during investigations of such materials and can provide experimentalists with precise information regarding the properties and behavior of materials. These techniques can help resolve issues that cannot be practically achieved due to instrumentation limits. It also helps the researcher to know about the chemical systems before performing the actual experiments. A wide variety of methods such as molecular mechanics methods, semi empirical methods and ab-initio methods are generally used in computational chemistry for calculating molecular properties. Out of which the ab-initio quantum chemistry method has turned into a fundamental tool in the investigation of atoms and molecules. The purpose of the present paper is to outline approach and easiness of the ab-initio theories to the quantum calculations in search of novel nonlinear optical materials.
Keywords: Quantum chemistry, Spectroscopy, Nonlinear optics, NLO, NLO materials, SHG, frequency doubling, DFT, Ab-initio methods, Molecular mechanics, SCF
Edition: Volume 2 Issue 12, December 2013,
Pages: 460 - 464