On the Method of Correct Determination of Eigenvalues of a Truncated Hamiltonian Matrix on the Example of a Morse Oscillator
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DOI: 10.1007/s11182-021-02216-6
Abstract: A method of precise determination of the eigenvalues of energies of the molecular Hamiltonian based on high-order perturbation theory has been developed and implemented for a diatomic molecule. The proposed method makes it possible not… read more here.
Keywords: determination eigenvalues; morse; method; morse oscillator ... See more keywords
Size Reduction of Hamiltonian Matrix for Large-Scale Energy Band Calculations Using Plane Wave Bases
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DOI: 10.7566/jpsj.87.014003
Abstract: We present a method of reducing the size of a Hamiltonian matrix used in calculations of electronic states. In the electronic states calculations using plane wave basis functions, a large number of plane waves are… read more here.
Keywords: using plane; energy; matrix; calculations using ... See more keywords