scholarly journals First Principles Investigations of Americium, Plutonium and their Mixtures using Dynamical Mean Field Theory

2007 ◽  
Author(s):  
Gabriel Kotliar and Sergej Savrasov
Keyword(s):  
Field Theory ◽  
First Principles ◽  
Mean Field Theory ◽  
Mean Field ◽  
Dynamical Mean Field 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.

scholarly journals Exploring Metastable States in UO2 using Hybrid Functionals and Dynamical Mean Field Theory

2021 ◽  
Author(s):  
Laura E Ratcliff ◽  
Luigi Genovese ◽  
Hyowon Park ◽  
Peter B. Littlewood ◽  
Alejandro Lopez-Bezanilla
Keyword(s):  
Field Theory ◽  
First Principles ◽  
Density Functional ◽  
Atomic Orbital ◽  
Mean Field Theory ◽  
Mean Field ◽  
Basis Set ◽  
Dynamical Mean Field Theory ◽  
Hybrid Functional ◽  
Functional Theory

Abstract A detailed exploration of the f-atomic orbital occupancy space for UO2 is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set. Specifically, the PBE0 functional is combined with an occupancy biasing scheme implemented in a wavelet-based algorithm which is adapted to large supercells. The results are compared with previous DFT+U calculations reported in the literature, while dynamical mean field theory (DMFT) is also performed to provide a further base for comparison. This work shows that the computational complexity of the energy landscape of a correlated f-electron oxide is much richer than has previously been demonstrated. The resulting calculations provide evidence of the existence of multiple previously unexplored metastable electronic states of UO2, including those with energies which are lower than previously reported ground states.

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