Electronic, Magnetic, and Transport Properties of Polyacrylonitrile-Based Carbon Nanofibers of Various Widths: Density-Functional Theory Calculations

2018 ◽  
Vol 9 (1) ◽  
Author(s):  
P. Partovi-Azar ◽  
S. Panahian Jand ◽  
P. Kaghazchi
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Carbon Nanofibers ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Towards the prediction of the transport properties of cluster-based molybdenum chalcogenides

2017 ◽  
Vol 5 (46) ◽  
pp. 12097-12104 ◽  
Author(s):  
Rabih Al Rahal Al Orabi ◽  
Benoît Boucher ◽  
Bruno Fontaine ◽  
Philippe Gall ◽  
Christophe Candolfi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Boltzmann Equation ◽  
Transport Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Computational Approach ◽  
Functional Theory ◽  
The Boltzmann Equation

The transport properties of cluster-based molybdenum chalcogenides are studied using a computational approach based on density functional theory calculations and the Boltzmann equation.

scholarly journals Electronic, vibrational, and charge-transport properties of benzothienobenzothiophene–TCNQ co-crystals

2020 ◽  
Vol 4 (12) ◽  
pp. 3623-3631 ◽  
Author(s):  
Ajith Ashokan ◽  
Caitlin Hanson ◽  
Nathan Corbin ◽  
Jean-Luc Brédas ◽  
Veaceslav Coropceanu
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The electronic, optical, vibrational, and charge-transport properties of a series of benzothienobenzothiophene–TCNQ co-crystals are discussed on the basis of density functional theory calculations.

Electron transport properties of fulgide-based photochromic switches

RSC Advances ◽  
2015 ◽  
Vol 5 (33) ◽  
pp. 26438-26442 ◽  
Author(s):  
G. A. Nemnes ◽  
Camelia Visan
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electron Transport Properties

The transport properties of fulgide-based photochromic switches are investigated in the framework of density functional theory calculations.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

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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