Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: design, analysis, and scalability test of parallel algorithms

2001 ◽  
Vol 140 (3) ◽  
pp. 303-314 ◽  
Author(s):  
Fuyuki Shimojo ◽  
Rajiv K. Kalia ◽  
Aiichiro Nakano ◽  
Priya Vashishta
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Parallel Algorithms ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Real Space ◽  
Design Analysis ◽  
Linear Scaling ◽  
Functional Theory

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 Electronic Structure of the Aqueous Vanadyl Ion Probed by 9 and 94 GHz EPR and Pulsed ENDOR Spectroscopies and Density Functional Theory Calculations

1999 ◽  
Vol 103 (48) ◽  
pp. 10627-10631 ◽  
Author(s):  
Christopher V. Grant ◽  
William Cope ◽  
James A. Ball ◽  
Guenter G. Maresch ◽  
Betty J. Gaffney ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Vanadyl Ion

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

Tuning the electronic structure properties of MoS2 monolayers with carbon doping

2019 ◽  
Vol 21 (21) ◽  
pp. 11168-11174 ◽  
Author(s):  
Wiliam Ferreira da Cunha ◽  
Ramiro Marcelo dos Santos ◽  
Rafael Timóteo de Sousa Júnior ◽  
Renato Batista Santos ◽  
Geraldo Magela e Silva ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Carbon Doping ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Mos2 Monolayers ◽  
Structure Properties

The structural and electronic properties of MoS2 sheets doped with carbon line domains are theoretically investigated through density functional theory calculations.

Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

2010 ◽  
Vol 181 (12) ◽  
pp. 2208-2209 ◽  
Author(s):  
Linda Hung ◽  
Chen Huang ◽  
Ilgyou Shin ◽  
Gregory S. Ho ◽  
Vincent L. Lignères ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Linear Scaling ◽  
Functional Theory ◽  
Orbital Free

scholarly journals Theoretical study on crystal polymorphism and electronic structure of lead(ii) phthalocyanine using model dimers

RSC Advances ◽  
2017 ◽  
Vol 7 (14) ◽  
pp. 8646-8653 ◽  
Author(s):  
Nobutsugu Hamamoto ◽  
Hiromitsu Sonoda ◽  
Michinori Sumimoto ◽  
Kenji Hori ◽  
Hitoshi Fujimoto
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Crystal Polymorphism ◽  
Small Models

The polymorphism in lead(ii) phthalocyanine solids was discussed with the results of density functional theory calculations using small models.

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