Correlation effect on electronic and lattice properties of cerium oxides: Insights from density functional theory to dynamical mean-field theory

2021 ◽  
Vol 547 ◽  
pp. 111194
Author(s):  
Ru-song Li ◽  
Xing Lu ◽  
Du-qiang Xin ◽  
Su-xia Hou ◽  
Ji-jun Luo
Keyword(s):  
Field Theory ◽  
Density Functional Theory ◽  
Density Functional ◽  
Mean Field Theory ◽  
Mean Field ◽  
Correlation Effect ◽  
Dynamical Mean Field Theory ◽  
Functional Theory ◽  
Cerium Oxides

scholarly journals ONETEP + TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

2020 ◽  
Vol 16 (8) ◽  
pp. 4899-4911
Author(s):  
Edward B. Linscott ◽  
Daniel J. Cole ◽  
Nicholas D. M. Hine ◽  
Michael C. Payne ◽  
Cédric Weber
Keyword(s):  
Field Theory ◽  
Density Functional Theory ◽  
Density Functional ◽  
Mean Field Theory ◽  
Mean Field ◽  
Dynamical Mean Field Theory ◽  
Linear Scaling ◽  
Functional Theory

scholarly journals Applications of DFT + DMFT in Materials Science

2019 ◽  
Vol 49 (1) ◽  
pp. 31-52 ◽  
Author(s):  
Arpita Paul ◽  
Turan Birol
Keyword(s):  
Field Theory ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Materials Science ◽  
Mean Field Theory ◽  
Mean Field ◽  
Dynamical Mean Field Theory ◽  
Functional Theory ◽  
Insight Into

First-principles methods can provide insight into materials that is otherwise impossible to acquire. Density functional theory (DFT) has been the first-principles method of choice for numerous applications, but it falls short of predicting the properties of correlated materials. First-principles DFT + dynamical mean field theory (DMFT) is a powerful tool that can address these shortcomings of DFT when applied to correlated metals. In this brief review, which is aimed at nonexperts, we review the basics and some applications of DFT + DMFT.

Sign in / Sign up

Export Citation Format

Share Document