scholarly journals Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single- and binary-component solids

2014 ◽  
Vol 89 (5) ◽  
Author(s):  
Atsuto Seko ◽  
Tomoya Maekawa ◽  
Koji Tsuda ◽  
Isao Tanaka
Keyword(s):  
Machine Learning ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Melting Temperatures ◽  
Binary Component

Structural investigations on two typical lithium germanate melts by in situ Raman spectroscopy and density functional theory calculations

CrystEngComm ◽  
2020 ◽  
Vol 22 (4) ◽  
pp. 701-707
Author(s):  
Songming Wan ◽  
Shujie Zhang ◽  
Xiaoye Gong ◽  
Yu Zeng ◽  
Shengjie Jiang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Density Functional ◽  
Structural Changes ◽  
Density Functional Theory Calculations ◽  
In Situ Raman Spectroscopy ◽  
Functional Theory ◽  
Structural Investigations ◽  
Melting Temperatures

In situ Raman spectroscopy, together with density functional theory calculations, was used to monitor the structural changes of polycrystalline Li4GeO4 and Li6Ge2O7 from room temperature to their melting temperatures.

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
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