scholarly journals Recent Progress in Lattice Density Functional Theory

Computation ◽  
2019 ◽  
Vol 7 (4) ◽  
pp. 66 ◽  
Author(s):  
T. S. Müller ◽  
W. Töws ◽  
G. M. Pastor

Recent developments in the density-functional theory of electron correlations in many-body lattice models are reviewed. The theoretical framework of lattice density-functional theory (LDFT) is briefly recalled, giving emphasis to its universality and to the central role played by the single-particle density-matrix γ . The Hubbard model and the Anderson single-impurity model are considered as relevant explicit problems for the applications. Real-space and reciprocal-space approximations to the fundamental interaction-energy functional W [ γ ] are introduced, in the framework of which the most important ground-state properties are derived. The predictions of LDFT are contrasted with available exact analytical results and state-of-the-art numerical calculations. Thus, the goals and limitations of the method are discussed.

Langmuir ◽  
2014 ◽  
Vol 30 (14) ◽  
pp. 4040-4048 ◽  
Author(s):  
Cheng Lian ◽  
Le Wang ◽  
Xueqian Chen ◽  
Xia Han ◽  
Shuangliang Zhao ◽  
...  

2006 ◽  
Author(s):  
Dan Negrut ◽  
Mihai Anitescu ◽  
Anter El-Azab ◽  
Steve Benson ◽  
Emil Constantinescu ◽  
...  

The goal of this work is the development of a highly parallel approach to computing the electron density in nanostructures. In the context of orbital-free density functional theory, a model reduction approach leads to a parallel algorithm that mirrors the subdomain partitioning of the problem. The resulting form of the energy functional that is subject to the minimization process is compact and simple. Computation of gradient and hessian information is immediate. The salient attribute of the proposed methodology is the use of model reduction (reconstruction) within the framework of electronic structure computation.


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