Density Functional Theory Calculations of Dense TiO2Polymorphs:  Implication for Visible-Light-Responsive Photocatalysts

2005 ◽  
Vol 109 (18) ◽  
pp. 8693-8700 ◽  
Author(s):  
Ming-Yu Kuo ◽  
Cheng-Lung Chen ◽  
Chih-Yu Hua ◽  
Hsiao-Ching Yang ◽  
Pouyan Shen
Keyword(s):  
Density Functional Theory ◽  
Visible Light ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Novel visible-light sensitive vanadate photocatalysts for water oxidation: implications from density functional theory calculations

2015 ◽  
Vol 3 (20) ◽  
pp. 10720-10723 ◽  
Author(s):  
Peng Li ◽  
Naoto Umezawa ◽  
Hideki Abe ◽  
Jinhua Ye
Keyword(s):  
Density Functional Theory ◽  
Visible Light ◽  
Water Oxidation ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Reactions ◽  
Functional Theory

New vanadate photocatalysts, Ag2Sr(VO3)4 and Sr(VO3)2, are theoretically designed for water oxidation reactions. The calculations have shown that the new photocatalysts possess desirable electronic structures. Our experiments demonstrated that these vanadates efficiently oxidize water to O2 under irradiation of visible light.

scholarly journals Understanding the mechanism of direct visible-light-activated [2 + 2] cycloadditions mediated by Rh and Ir photocatalysts: combined computational and spectroscopic studies

2021 ◽  
Author(s):  
Hoimin Jung ◽  
Mannkyu Hong ◽  
Marianna Marchini ◽  
Marco Villa ◽  
Philipp S. Steinlandt ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Visible Light ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Spectroscopic Studies ◽  
Spectroscopic Techniques ◽  
Functional Theory

The mechanism of [2 + 2] cycloadditions activated by visible light and catalyzed by bis-cyclometalated Rh(iii) and Ir(iii) photocatalysts was investigated, combining density functional theory calculations and spectroscopic techniques.

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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