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.

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
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