scholarly journals Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations

2020 ◽  
Vol 153 (11) ◽  
pp. 114121
Author(s):  
Dimitri N. Laikov
Keyword(s):  
Basis Functions ◽  
Atomic Density ◽  
Density Fitting

scholarly journals Low-Order Scaling G0W0 by Pair Atomic Density Fitting

2020 ◽  
Vol 16 (12) ◽  
pp. 7381-7399
Author(s):  
Arno Förster ◽  
Lucas Visscher
Keyword(s):  
Atomic Density ◽  
Density Fitting ◽  
Low Order

Fast construction of the exchange operator in an atom-centred basis with concentric atomic density fitting

2017 ◽  
Vol 115 (17-18) ◽  
pp. 2065-2076 ◽  
Author(s):  
David S. Hollman ◽  
Henry F. Schaefer ◽  
Edward F. Valeev
Keyword(s):  
Atomic Density ◽  
Density Fitting ◽  
Exchange Operator

scholarly journals Efficient evaluation of exact exchange for periodic systems via concentric atomic density fitting

2020 ◽  
Vol 153 (12) ◽  
pp. 124116
Author(s):  
Xiao Wang ◽  
Cannada A. Lewis ◽  
Edward F. Valeev
Keyword(s):  
Atomic Density ◽  
Periodic Systems ◽  
Density Fitting ◽  
Exact Exchange

Spectral analysis with a minimal basis functions approach for quantification of ligand-receptor dynamic PET study

2005 ◽  
Vol 25 (1_suppl) ◽  
pp. S634-S634 ◽  
Author(s):  
Yun Zhou ◽  
Weiguo Ye ◽  
James R Brasic ◽  
Mohab Alexander ◽  
John Hilton ◽  
...  
Keyword(s):  
Spectral Analysis ◽  
Basis Functions ◽  
Dynamic Pet ◽  
Minimal Basis

Material Identification in Presence of Metal for Baggage Screening

2020 ◽  
Vol 2020 (14) ◽  
pp. 294-1-294-8
Author(s):  
Sandamali Devadithya ◽  
David Castañón
Keyword(s):  
Atomic Number ◽  
Effective Atomic Number ◽  
Simulated Data ◽  
Dual Energy ◽  
Basis Functions ◽  
Total Variation Regularization ◽  
Ct Scanner ◽  
Edge Preserving ◽  
Baggage Screening ◽  
Dual Energy Imaging

Dual-energy imaging has emerged as a superior way to recognize materials in X-ray computed tomography. To estimate material properties such as effective atomic number and density, one often generates images in terms of basis functions. This requires decomposition of the dual-energy sinograms into basis sinograms, and subsequently reconstructing the basis images. However, the presence of metal can distort the reconstructed images. In this paper we investigate how photoelectric and Compton basis functions, and synthesized monochromatic basis (SMB) functions behave in the presence of metal and its effect on estimation of effective atomic number and density. Our results indicate that SMB functions, along with edge-preserving total variation regularization, show promise for improved material estimation in the presence of metal. The results are demonstrated using both simulated data as well as data collected from a dualenergy medical CT scanner.

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