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DFT Applications, Work Plan Summary Witold Nazarewicz (Tennessee) UNEDF Annual Meeting, June 2009. Technology to calculate observables Global properties Spectroscopy DFT Solvers Functional form Functional optimization Estimation of theoretical errors. Year 3 Accomplishments.
Witold Nazarewicz (Tennessee)
UNEDF Annual Meeting, June 2009
Technology to calculate observables
Estimation of theoretical errors
Phase separation for polarized atomic condensate in a deformed trap
Unitary Fermi supersolid
Develop Skyrme-DFT multiwavelet code based on MADNESS, portable and scalable on NLCF machines. Implement outgoing boundary conditions.
Well on target. A preliminary HFB solver based on the MADNESS has been implemented. Accurate results have been obtained for the bound state eigenvalues and eigenvectors with |E|<|lambda|. For positive energy states, the HFB equation is solved using an energy shift method based on the bound-state scattering kernel. To treat the continuum part of the spectrum, an outgoing boundary condition is being implemented. The prototype HFB-MADNESS code has been implemented on Jaguar Cray XT-5 and Franklin Cray supercomputers, on Macintosh OS X10.5.6 workstation, and on Linux boxes. Threading and message passing optimization in place
Benchmark multiwavelet and ASLDA DFT solvers with pairing
The 3D solver is practically finished. The spin-orbit, effective mass and Coulomb potential have been incorporated. The most difficult part of the 3D solver involves the treatment of the pairing field and this requires diagonalization of large hermitian matrices. To this end, a parallel diagonalization package capable of running on various has been developed. 2D version of ASLDA (parallelized) for ultracold atomic gas. Interfaced with TDSLDA code
Parallelize HFODD and interface HFTHO/HFODD package with optimization codes.
Well on target. Parallelization of HFODD is being carried out. HFODD-HFBTHO interface developed by Stoitsov/Schunck for spherical basis. HFBTHO interfaced with optimization codes of ANL-CS group.
Using limited data set, including microscopic input (novel density dependence from DME), perform optimization and error propagation studies of nuclear EDF
A c2 function based on the masses and proton radii of 27 spherical nuclei and 36 deformed nuclei has been constructed. The optimization has been carried out using Nelder-Mead (NM) algorithm and a specific algorithm (MFQns). MFQns turned out much more efficient than NM: 85-90% fewer iterations and a lower c2 . Optimization requires more than 3000 CPU hours. Preliminary sensitivity analysis shows that most of the parameters of the fit (related to characteristics of the infinite nuclear matter) are independent of one another.
Complete survey of odd-even binding energy differences and single-quasiparticle excitations in well-deformed odd-A nuclei
The survey of odd-even binding energy differences has been completed and published. The survey of single-quasiproton excitations has been completed. The paper is ready for submission.
Develop a B-spline, coordinate space DFT solver for nonlocal functionals
The B-spline, coordinate space HFB-AX solver has been extended to high temperatures and condensates. The non-local extension will be finalized by the end of Year-3.
Broyden routine: storage of NBroyden fields on 3D Gauss-Hermite mesh
Temporary array allocation for HFB matrix diagonalization
Safe limit memory/core on Jaguar/Franklin
(HFBTHO)DME FUNCTIONAL OPTIMIZATIONroadmap
Limited data set
LO, NLO, N2LO
Expressed in terms of
TO FINITE NUCLEI
Using energies (HFBRAD)
Spherical nuclei (HFBRAD)
ANL MFQns algorithm
New Mass Table