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Prediction of equilibrium Li isotope fractionation between minerals and aqueous solutions at high P and T: an efficient ab initio approach
Li isotope fractionation equilibrium minerals aqueous
2011/8/11
Abstract: The mass-dependent equilibrium stable isotope fractionation between different materials is an important geochemical process. Here we present an efficient method to compute the isotope fracti...
Towards Microscopic Ab Initio Calculations of Astrophysical S-Factors
Microscopic Ab Initio Calculations Astrophysical S-Factors
2011/1/6
Low energy capture cross sections are calculated within a microscopic many-body approach
using an effective Hamiltonian derived from the Argonne V18 potential. The dynamics is treated
within Fermion...
Ab-Initio Electronic Properties of Rutile TiO2
Ab-Initio Electronic Properties Rutile TiO2
2010/11/18
Self-consistent ab- initio electronic energy band structure of rutile TiO2 are reported within
the local density functional (LDF) formalism. Our first principle, non-relativistic and ground
state ca...