DFT + U as a reliable method for efficient ab initio calculations of nuclear materials-Reference-Cited by-同舟云学术

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DFT + U as a reliable method for efficient ab initio calculations of nuclear materials

Published:2016-09 Issue: Volume:92 Page:142-146
ISSN:0149-1970
Container-title:Progress in Nuclear Energy
language:en
Short-container-title:Progress in Nuclear Energy

Author:

Beridze George,Birnie April,Koniski Sarah,Ji Yaqi,Kowalski Piotr M.

Funder

Excellence Initiative of the German federal and state governments

Jülich Aachen Research Alliance – High-Performance Computing

German Academic Exchange Service

German Federal Ministry for Education and Research

Publisher

Elsevier BV

Subject

Waste Management and Disposal,Energy Engineering and Power Technology,Safety, Risk, Reliability and Quality,Nuclear Energy and Engineering

Reference35 articles.

1. Band theory and mott insulators: hubbard u instead of stoner i;Anisimov;Phys. Rev. B,1991

2. How accurate are electronic structure methods for actinoid chemistry?;Averkiev;Theor. Chem. Acc.,2011

3. Benchmarking the dft+u method for thermochemical calculations of uranium molecular compounds and solids;Beridze;J. Phys. Chem. A,2014

4. Performance of dft+u method for prediction of structural and thermodynamic parameters of monazite-type ceramics;Blanca-Romero;J. Comput. Chem.,2014

5. Nuclear wasteform materials: atomistic simulation case studies;Chroneos;J. Nucl. Mater.,2013

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