Mechanistical investigation on the self-enhanced photocatalytic activity of CuO/Cu2O hybrid nanostructures by density functional theory calculations

NS co-existing with VO in La2Ti2O7 narrows the band gap and removes the localized energy state, leading to a strong visible light photocatalytic activity and enhancement of the UV performance.

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A strategy for enhancing the photoactivity of g-C3N4-based single-atom catalysts via sulphur doping: a theoretical study

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00192b ◽

2021 ◽

Vol 23 (11) ◽

pp. 6632-6640

Author(s):

Yanqing Guo ◽

Meng Xia ◽

Mingkun Zhang ◽

Jing Zou ◽

Yue You ◽

...

Keyword(s):

Density Functional Theory ◽

Photocatalytic Activity ◽

Density Functional ◽

Carbon Nitride ◽

Theoretical Study ◽

Density Functional Theory Calculations ◽

Graphitic Carbon Nitride ◽

Single Atom ◽

Functional Theory ◽

The Density Functional Theory

The sulphur-doping strategy was proposed to enhance the incorporation of single Pt atoms in monolayer graphitic carbon nitride and the density functional theory calculations verified it has superb photocatalytic activity.

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Applicability of Kerker preconditioning scheme to the self-consistent density functional theory calculations of inhomogeneous systems

Physical Review E ◽

10.1103/physreve.97.033305 ◽

2018 ◽

Vol 97 (3) ◽

Cited By ~ 6

Author(s):

Yuzhi Zhou ◽

Han Wang ◽

Yu Liu ◽

Xingyu Gao ◽

Haifeng Song

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

The Self ◽

Functional Theory ◽

Inhomogeneous Systems ◽

Self Consistent

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A Joint Study on Juglone Metal Complexes by InfraredÂ Spectroscopy and Density Functional Theory Calculations

10.3390/ecsoc-17-e005 ◽

2013 ◽

Author(s):

Ines Mancini ◽

Andrea Defant ◽

Costantino Tomasi

Keyword(s):

Density Functional Theory ◽

Metal Complexes ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Joint Study

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

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc20061525 ◽

2006 ◽

Vol 71 (11-12) ◽

pp. 1525-1531 ◽

Cited By ~ 3

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.

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Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

npj Computational Materials ◽

10.1038/s41524-021-00517-5 ◽

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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