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A new parametrizable model of molecular electronic structure
parametrizable molecular electronic structure
2011/9/6
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over a...
FEAST fundamental framework for electronic structure calculations
fundamental framework electronic structure calculations
2011/9/14
In a recent article [1], FEAST has been presented as a general purpose eigenvalue algorithm which is ideally suited for addressing the numerical challenges in electronic structure calculations.Here, F...
First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene
TiY2N@C80 Electronic structure Doping Chemical modification First-principles calculation
2012/4/5
We present a first-principles study on the geometric, vibrational and electronic properties of a novel Y-based non-scandium mixed-metal nitride clusterfullerene (TiY2N@C80). Theoretical results indica...