scholarly journals matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations

2020 ◽  
Vol 5 (54) ◽  
pp. 2563
Author(s):  
Matthew Evans ◽  
Andrew Morris
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

scholarly journals Designing of magnetic MAB phases for energy applications

2021 ◽  
Vol 9 (13) ◽  
pp. 8805-8813
Author(s):  
Chen Shen ◽  
Qiang Gao ◽  
Nuno M. Fortunato ◽  
Harish K. Singh ◽  
Ingo Opahle ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Permanent Magnet ◽  
High Throughput ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Energy Applications

Based on high-throughput density functional theory calculations, we performed screening for stable magnetic MAB compounds and predicted potential strong magnets for permanent magnet and magnetocaloric applications.

scholarly journals A High-Throughput Study of the Electronic Structure and Physical Properties of Short-Period (GaAs)m(AlAs)n (m, n ≤ 10) Superlattices Based on Density Functional Theory Calculations

Nanomaterials ◽  
2018 ◽  
Vol 8 (9) ◽  
pp. 709 ◽  
Author(s):  
Qing-Lu Liu ◽  
Zong-Yan Zhao ◽  
Jian-Hong Yi ◽  
Zi-Yang Zhang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Physical Properties ◽  
Band Gap ◽  
High Throughput ◽  
Density Functional ◽  
Functional Materials ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
High Throughput Study

As important functional materials, the electronic structure and physical properties of (GaAs)m(AlAs)n superlattices (SLs) have been extensively studied. However, due to limitations of computational methods and computational resources, it is sometimes difficult to thoroughly understand how and why the modification of their structural parameters affects their electronic structure and physical properties. In this article, a high-throughput study based on density functional theory calculations has been carried out to obtain detailed information and to further provide the underlying intrinsic mechanisms. The band gap variations of (GaAs)m(AlAs)n superlattices have been systematically investigated and summarized. They are very consistent with the available reported experimental measurements. Furthermore, the direct-to-indirect-gap transition of (GaAs)m(AlAs)n superlattices has been predicted and explained. For certain thicknesses of the GaAs well (m), the band gap value of (GaAs)m(AlAs)n SLs exponentially increases (increasing n), while for certain thicknesses of the AlAs barrier (n), the band gap value of (GaAs)m(AlAs)n SLs exponentially decreases (increasing m). In both cases, the band gap values converge to certain values. Furthermore, owing to the energy eigenvalues at different k-points showing different variation trends, (GaAs)m(AlAs)n SLs transform from a Γ-Γ direct band gap to Γ-M indirect band gap when the AlAs barrier is thick enough. The intrinsic reason for these variations is that the contributions and positions of the electronic states of the GaAs well and the AlAs barrier change under altered thickness conditions. Moreover, we have found that the binding energy can be used as a detector to estimate the band gap value in the design of (GaAs)m(AlAs)n devices. Our findings are useful for the design of novel (GaAs)m(AlAs)n superlattices-based optoelectronic devices.

A Robust Computational Framework for High-Throughput Density Functional Theory Calculations for Electrochemical Applications

2020 ◽  
Vol MA2020-02 (68) ◽  
pp. 3517-3517
Author(s):  
Evan Walter Clark Spotte-Smith ◽  
Samuel M Blau ◽  
Brandon Wood ◽  
Shyam Dwaraknath ◽  
Kristin A. Persson
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Computational Framework ◽  
Functional Theory ◽  
Electrochemical Applications

A high-throughput infrastructure for density functional theory calculations

2011 ◽  
Vol 50 (8) ◽  
pp. 2295-2310 ◽  
Author(s):  
Anubhav Jain ◽  
Geoffroy Hautier ◽  
Charles J. Moore ◽  
Shyue Ping Ong ◽  
Christopher C. Fischer ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

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.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

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