scholarly journals On the calculation of the stress tensor in real-space Kohn-Sham density functional theory

2018 ◽  
Vol 149 (19) ◽  
pp. 194104 ◽  
Author(s):  
Abhiraj Sharma ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Stress Tensor ◽  
Density Functional ◽  
Real Space ◽  
Functional Theory

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

scholarly journals Linear scaling algorithm of real-space density functional theory of electrons with correlated overlapping domains

2012 ◽  
Vol 183 (8) ◽  
pp. 1664-1673 ◽  
Author(s):  
Nobuko Ohba ◽  
Shuji Ogata ◽  
Takahisa Kouno ◽  
Tomoyuki Tamura ◽  
Ryo Kobayashi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Real Space ◽  
Linear Scaling ◽  
Functional Theory ◽  
Space Density ◽  
Overlapping Domains

REAL-TIME APPROACH TO TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY IN THE LINEAR AND NONLINEAR REGIME

2009 ◽  
Vol 08 (04) ◽  
pp. 561-574 ◽  
Author(s):  
MICHAEL MUNDT
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
High Harmonic ◽  
External Perturbation ◽  
Real Space ◽  
Time Dependent ◽  
Functional Theory ◽  
Linear And Nonlinear ◽  
Dependent Density

The linear and nonlinear response of Si 4 and Na 4 to an external perturbation is investigated in the framework of time-dependent density-functional theory. The time-dependent Kohn–Sham equations, which are the central equations in this approach, are solved in real space and real time. A parallelized implementation to solve these nonlinear, one-particle Schrödinger equations is presented. In contrast to Na 4, Si 4 shows high-harmonic generation far beyond the cut-off predicted by the quasiclassical model and predictions for extended systems.

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.

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