Results 21 to 30 of about 298,282 (294)

A critical assessment of the Self-Interaction Corrected Local Density Functional method and its algorithmic implementation

, 1996
We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional.
A. D. Becke, A. Svane, A. Svane, C. E. Moore, C. F. Fischer, C. J. Umrigar, C. Lee, E. R. Davidson, E. S. Fois, F. W. Kutzler, H. Stoll, J. A. Pople, J. Charlesworth, J. G. Harrison, J. Hutter, J. Krieger, J. P. Perdew, J. P. Perdew, J. P. Perdew, M. Arai, M. P. Teter, M. R. Pederson, M. R. Pederson, M. Rieger, O. Gunnarson, O. Gunnarson, P. Focher, R. A. Heaton, R. Car, R. G. Parr, R. M. Dickson, R. O. Jones, S. Baroni, S. Goedecker, S. Goedecker, S. Goedecker, S. H. Vosko, S. J. Chakravorty, T. A. Arias, Y. Guo, Yan Li, Z. Szotek, Z. Szotek   +42 more
core   +3 more sources

Decommissioning and demolition of a dicalcium phosphate plant: aspects of radiological protection and safety

Brazilian Journal of Radiation Sciences
The detection of ionising radiation in materials from the decommissioning of a dicalcium phosphate plant meant that this whole operation had to be overhauled in terms of radiological protection and safety.
Romão Trindade, Ana Sofia Marques, Ana Cristina Albuquerque, João Schiappa, Ana Margarida Matos, Joana Moreira, J. Narciso, D. Lopes   +7 more
doaj   +1 more source

Consistent LDA'+DMFT approach to electronic structure of transition metal oxides: charge transfer insulators and correlated metals

, 2012
We discuss the recently proposed LDA'+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials.
A I Lichtenstein, A I Lichtenstein, A Sekiyama, B Amadon, B Amadon, D M Ceperley, E Z Kurmaev, F Aryasetiawan, G A Sawatzky, G Kotliar, I A Nekrasov, I A Nekrasov, I A Nekrasov, I A Nekrasov, I H Inoue, I Leonov, I. A. Nekrasov, J E Hirsch, J Elp van, J Kunes, J v Elp, J-X Zhu, K Held, K Held, K Held, L Hedin, M B Zölfl, M Jarrell, M Karolak, M T C yk, M. V. Sadovskii, N. S. Pavlov, O Gunnarsson, O K Andersen, R J Powell, R O Jones, S Hufner, T Yokoya, Th Pruschke, V I Anisimov, V I Anisimov, V I Anisimov, V I Anisimov, V I Anisimov, Y K Seo, Z V Pchelkina   +45 more
core   +1 more source

Charge order in Magnetite. An LDA+$U$ study

, 2004
The electronic structure of the monoclinic structure of Fe$_3$O$_4$ is studied using both the local density approximation (LDA) and the LDA+$U$. The LDA gives only a small charge disproportionation, thus excluding that the structural distortion should be
Berry F. J., Blaha P., G. K. H Madsen, P Novák   +3 more
core   +1 more source

Current Density Functional Theory for one-dimensional fermions [PDF]

, 2008
The frequency-dependent response of a one-dimensional fermion system is investigated using Current Density Functional Theory (CDFT) within the local approximation (LDA).
Alcaraz, Capelle, Cheianov, Eckern, Fukuda, Gross, Gunnarsson, Haldane, Hohenberg, Ke, Koentopp, Kohn, Levy, Lieb, Lima, Lima, Lindsay, Onida, Pereira, Pereira, Pustilnik, Runge, Schmitteckert, Schönhammer, Schönhammer, Toher, Vignale, Xianlong, Xianlong, Yang   +29 more
core   +2 more sources

Self-interaction correction in the LDA+U method

, 2007
We present one inherent shortcoming of the LDA+U method in respect of its self-interaction correction of the LDA. By reexamining the mean-field approximation on the Hubbard energy in the Hartree-Fock form, we have derived a new expression for the ...
Seo, Dong-Kyun
core   +1 more source

Uniform Electron Gases. II. The Generalized Local Density Approximation in One Dimension [PDF]

, 2014
We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each point in space ...
Ball, Caleb J., Gill, Peter M. W., Loos, Pierre-François   +2 more
core   +2 more sources

Sub-watershed prioritization using morphometric analysis, principal component analysis, hypsometric analysis, land use/land cover analysis, and machine learning approaches in the Peddavagu River Basin, India

Journal of Water and Climate Change, 2023
Water resource management is critical in the face of climate change to reduce water scarcity and meet the demands of an expanding population. Prioritization of watersheds has gained significance in natural resource management, particularly in the context
Padala Raja Shekar, Aneesh Mathew, Arun P. S., Varun P. Gopi   +3 more
doaj   +1 more source

Correlated metals and the LDA+U method

, 2002
While LDA+U method is well established for strongly correlated materials with well localized orbitals, its application to weakly correlated metals is questionable.
A. G. Petukhov, A. Georges, A. I. Lichtenstein, A. I. Liechtenstein, A. Liebsch, A. P. Mackenzie, A. Shick, D. A. Papaconstantopoulos, D. E. Eastman, I. I. Mazin, I. I. Mazin, I. I. Mazin, I. Yang, L. Chioncel, M. I. Katsnelson, M. T. Czyżyk, O. Bengone, P. H. Dederichs, P. Mohn, S. L. Dudarev, V. I. Anisimov, V. I. Anisimov, V. I. Anisimov   +22 more
core   +1 more source

Dietary Protein Quality Affects the Interplay between Gut Microbiota and Host Performance in Nile Tilapia

Animals
Dietary protein quality plays a key role in maintaining intestinal mucosal integrity, but also modulates the growth of luminal microorganisms. This work assessed the effect of dietary protein sources on the performance, gut morphology, and microbiome in ...
Gabriella do Vale Pereira, Carla Teixeira, José Couto, Jorge Dias, Paulo Rema, Ana Teresa Gonçalves   +5 more
doaj   +1 more source