Projected augmented waves

Open source ABINIT Plane wave Pseudo-potential, projection augmented wave www.abinit.org... 

An ambitious goal is to model materials at the all-electron level. Typically, for large-scale materials calculations in DFT, the core electrons are removed and replaced by a nonlocal pseuodopotential. Mortensen, Hansen, and Jacobsen ° have taken the first steps to perform all-electron DFT calculations with FD difference representations and MG acceleration. They employ the projection augmented wave method in the frozen-core approximation. 

GPaw All-electron real-space code using projected augmented wave method and frozen core approximation. Available http //www.camd. dtu.dk/software.aspx. 

Since the angular basis of Yim serves just for projecting to /-subspaces and since for any kind of atomic-like radial calculations (including the Environment-Reflecting Pseudopotentials and Projector Augmented Waves) the wavefunctions and all the quantities can be considered real, we can reach considerable simpliflcation by using real spherical harmonics i instead of Yim so that all the vectors for rank-n update also remain real ... 

In fact, there is a good deal of evidence to support this suggestion. First, more than half the neurons in the PPT fire rhythmically only when PGO waves are evident and their firing starts immediately before the PGO waves appear. Second, in cats, REM sleep is augmented by direct injection of either carbachol, or more selective muscarinic agonists, or the anticholinesterase, neostigmine, into the pontine reticular formation (one of the projection sites for PPT). Third, REM sleep is abolished by lesion of the PPT nucleus but, interestingly, not by lesion of the LDT. 

Using DMBE IV potential, Meijer and coworkers carried out wavepacket calculations of the initial state selected total cross sections for the H + O2, including partial waves up to / = 35. All of the projections of J onto the intermolecular axis have been incorporated in the calculations. They found that the calculated cross sections are lower than the experiment, which indicated the deficiencies in the DMBE IV potentials. In 2005, Xu et al. constructed a new potential (XXZLG PES) for this reaction at the internally contracted multireference configuration interaction plus the Davidson correction level with the augmented correlation consistent polarized valence quadruple zeta (aug-cc-pVQZ) basis set. It has been shown that there is remarkable improvement over the previous DMBE IV potential. Based upon this new potential and using the recent developed RGB quantum wave packet method. Sun et al. calculated state-to-state DCS and ICS of the H + O2 reaction up to 1.5 eV. 

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