scholarly journals Large-scale atomistic density functional theory calculations of phosphorus-doped silicon quantum bits

2013 ◽  
Vol 88 (16) ◽  
Author(s):  
Loren Greenman ◽  
Heather D. Whitley ◽  
K. Birgitta Whaley
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Quantum Bits ◽  
Doped Silicon ◽  
Phosphorus Doped

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.

Mass Spectrometry of Cyclopentadienylideneketene: Differentiation of Isomeric Ion Structures by Means of Ion/Molecule Reactions

2012 ◽  
Vol 65 (12) ◽  
pp. 1655 ◽  
Author(s):  
Pascal Gerbaux ◽  
Curt Wentrup
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
Molecular Ions ◽  
Functional Theory ◽  
Clear Cut ◽  
Ion Molecule Reactions ◽  
Hybrid Mass Spectrometer

The nature of the m/z 104 ions formed by loss of CO2 or Ph-O-NCO from the molecular ions of phthalic anhydride, N-phenoxyphthalimide, and N-phenoxyisophthalimide was investigated by means of ion/molecule reactions with acetone. This allows a clear-cut differentiation of the so-obtained ions from the isomeric molecular ions of cyclopentadienylideneketene. The different intrinsic chemical reactivities of ionized cyclopentadienylideneketene and its distonoid isomer towards neutral acetone were investigated on a large-scale hybrid mass spectrometer and confirmed by density functional theory calculations.

Molecular chemisorption on passivated and defective boron doped silicon surfaces: a “forced” dative bond

2014 ◽  
Vol 16 (45) ◽  
pp. 24866-24873
Author(s):  
Khaoula Boukari ◽  
Eric Duverger ◽  
Philippe Sonnet
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Density Functional Theory Calculations ◽  
Silicon Surfaces ◽  
Functional Theory ◽  
Dative Bond ◽  
Boron Doped ◽  
Doped Silicon

We investigate the adsorption mechanism of a single trans 4-pyridylazobenzene molecule on a doped boron surface with or without boron-defects, by means of density functional theory calculations.

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