scholarly journals Real-space formulation of orbital-free density functional theory using finite-element discretization: The case for Al, Mg, and Al-Mg intermetallics

2015 ◽  
Vol 92 (1) ◽  
Author(s):  
Sambit Das ◽  
Mrinal Iyer ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Finite Element ◽  
Density Functional ◽  
Real Space ◽  
Finite Element Discretization ◽  
Functional Theory ◽  
Element Discretization ◽  
Space Formulation ◽  
Orbital Free

scholarly journals ATLAS: A real-space finite-difference implementation of orbital-free density functional theory

2016 ◽  
Vol 200 ◽  
pp. 87-95 ◽  
Author(s):  
Wenhui Mi ◽  
Xuecheng Shao ◽  
Chuanxun Su ◽  
Yuanyuan Zhou ◽  
Shoutao Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Finite Difference ◽  
Density Functional ◽  
Real Space ◽  
Functional Theory ◽  
Orbital Free

A Real-Space Parallel Optimization Model Reduction Approach for Electronic Structure Computation in Large Nanostructures Using Orbital-Free Density Functional Theory

2006 ◽  
Author(s):  
Dan Negrut ◽  
Mihai Anitescu ◽  
Anter El-Azab ◽  
Steve Benson ◽  
Emil Constantinescu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Model Reduction ◽  
Density Functional ◽  
Energy Functional ◽  
Real Space ◽  
Parallel Optimization ◽  
Functional Theory ◽  
Orbital Free ◽  
Reduction Approach

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.

scholarly journals Real-space formulation of the stress tensor for O(N) density functional theory: Application to high temperature calculations

2020 ◽  
Vol 153 (3) ◽  
pp. 034112
Author(s):  
Abhiraj Sharma ◽  
Sebastien Hamel ◽  
Mandy Bethkenhagen ◽  
John E. Pask ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
High Temperature ◽  
Stress Tensor ◽  
Density Functional ◽  
Real Space ◽  
Functional Theory ◽  
Theory Application ◽  
Space Formulation

scholarly journals Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
System Size ◽  
Real Space ◽  
Functional Theory ◽  
Reduced Order ◽  
Separable Approximation ◽  
Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

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