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Assessment of density functional approximations for the hemibonded structure of water dimer radical cation
Assessment of density functional approximations hemibonded structure water dimer radical cation Chemical Physics
2012/4/20
Due to the severe self-interaction errors associated with some density functional approximations, conventional density functionals often fail to dissociate the hemibonded structure of water dimer radi...
Error analysis of free probability approximations to the density of states of disordered systems
Massachusetts Institute of Technology
2012/2/29
Theoretical studies of localization, anomalous diffusion and ergodicity breaking require solving the electronic structure of disordered systems. We use free probability to approximate the ensemble- av...
Constraining density functional approximations to yield self-interaction free potentials
Constraining density functional approximations self-interaction free potentials
2011/8/18
Abstract: Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to constrain the effective l...
Semiclassical approximations to quantum dynamical time correlation functions
Semiclassical approximations quantum dynamical time correlation functions
2014/9/24
Semiclassical approximations for quantum time correlation functions are presented for both electronically adiabatic and nonadiabatic dynamics along with discussions of the operator ordering and the cl...