Accurate dipole polarizabilities of small silicon clusters fromab initioand density functional theory calculations

2003 ◽  
Vol 119 (2) ◽  
pp. 794-797 ◽  
Author(s):  
George Maroulis ◽  
Didier Begué ◽  
Claude Pouchan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Silicon Clusters ◽  
Functional Theory ◽  
Dipole Polarizabilities

EFFECTS OF SURFACE OXYGEN ON THE ELECTRONIC PROPERTIES OF SILICON NANOCLUSTERS

2006 ◽  
Vol 05 (01) ◽  
pp. 13-21 ◽  
Author(s):  
YING DAI ◽  
BAIBIAO HUANG ◽  
LIN YU ◽  
SHENGHAO HAN ◽  
DADI DAI
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Density Functional Theory Calculations ◽  
Bridge Structure ◽  
Surface Oxygen ◽  
Silicon Nanoclusters ◽  
Silicon Clusters ◽  
Functional Theory

We have studied the effects of surface oxygen and its bond structure on the electronic properties of silicon nanoclusters by means of density functional theory calculations. The results of the energy gap as a function of the nanocluster size in hydrogen-terminated and oxygen-adsorbed silicon clusters provide a well interpretation of several experiments. The nature of electronic and optical properties of silicon nanoclusters has been discussed and attributed to the oxygen in both the Si=O double bond structure and Si–O–Si bridge structure.

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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