Optimal basis sets for deep levels. I. Potential representations and chemical trends

1985 ◽  
Vol 32 (4) ◽  
pp. 2254-2259 ◽  
Author(s):  
E. O. Kane
Keyword(s):  
Deep Levels ◽  
Basis Sets ◽  
Optimal Basis ◽  
Chemical Trends

Optimal basis sets for CBS extrapolation of the correlation energy: oVxZ and oV(x+d)Z

2019 ◽  
Vol 150 (15) ◽  
pp. 154106 ◽  
Author(s):  
A. J. C. Varandas ◽  
F. N. N. Pansini
Keyword(s):  
Correlation Energy ◽  
Basis Sets ◽  
Optimal Basis

Optimal basis sets for detailed Brillouin-zone integrations

1996 ◽  
Vol 54 (23) ◽  
pp. 16464-16469 ◽  
Author(s):  
Eric L. Shirley
Keyword(s):  
Brillouin Zone ◽  
Basis Sets ◽  
Optimal Basis

scholarly journals Chemical trends of deep levels in van der Waals semiconductors

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Penghong Ci ◽  
Xuezeng Tian ◽  
Jun Kang ◽  
Anthony Salazar ◽  
Kazutaka Eriguchi ◽  
...  
Keyword(s):  
Deep Level ◽  
Energy Levels ◽  
Van Der Waals ◽  
Deep Levels ◽  
Persistent Photoconductivity ◽  
Sulfur Vacancy ◽  
Native Defects ◽  
Crystal Imperfections ◽  
Dx Center ◽  
Chemical Trends

AbstractProperties of semiconductors are largely defined by crystal imperfections including native defects. Van der Waals (vdW) semiconductors, a newly emerged class of materials, are no exception: defects exist even in the purest materials and strongly affect their electrical, optical, magnetic, catalytic and sensing properties. However, unlike conventional semiconductors where energy levels of defects are well documented, they are experimentally unknown in even the best studied vdW semiconductors, impeding the understanding and utilization of these materials. Here, we directly evaluate deep levels and their chemical trends in the bandgap of MoS2, WS2 and their alloys by transient spectroscopic study. One of the deep levels is found to follow the conduction band minimum of each host, attributed to the native sulfur vacancy. A switchable, DX center - like deep level has also been identified, whose energy lines up instead on a fixed level across different hosts, explaining a persistent photoconductivity above 400 K.

scholarly journals Author Correction: Chemical trends of deep levels in van der Waals semiconductors

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Penghong Ci ◽  
Xuezeng Tian ◽  
Jun Kang ◽  
Anthony Salazar ◽  
Kazutaka Eriguchi ◽  
...  
Keyword(s):  
Van Der Waals ◽  
Deep Levels ◽  
Chemical Trends

A Correction to this paper has been published: https://doi.org/10.1038/s41467-020-20151-x

scholarly journals Chemical trends for deep levels associated with vacancy-impurity complexes in semiconductors

1989 ◽  
Vol 40 (9) ◽  
pp. 6222-6235 ◽  
Author(s):  
Yu-Tang Shen ◽  
Charles W. Myles
Keyword(s):  
Deep Levels ◽  
Chemical Trends

Construction of Optimal Basis Sets in Approximate Theories of the Electronic Structure of Molecules

1981 ◽  
Vol 36 (4) ◽  
pp. 373-377
Author(s):  
Z. B. Maksić
Keyword(s):  
Electronic Structure ◽  
Basis Functions ◽  
Basis Sets ◽  
Optimal Basis ◽  
Structure Of Molecules ◽  
Löwdin Orthogonalization ◽  
Orthogonalization Procedure

Properties of the weighted Löwdin orthogonalization procedure are thoroughly discussed. It is shown that its flexibility might be very useful in the construction of optimal truncated basis sets in approximate theories of the electronic structure of molecules and solids. The relevance of pairwise nonorthogonal (hybrid) basis functions is pointed out

A real-time method to reduce ballistocardiogram artifacts from EEG during fMRI based on optimal basis sets (OBS)

2016 ◽  
Vol 127 ◽  
pp. 114-125 ◽  
Author(s):  
Xia Wu ◽  
Tong Wu ◽  
Zhichao Zhan ◽  
Li Yao ◽  
Xiaotong Wen
Keyword(s):  
Real Time ◽  
Basis Sets ◽  
Optimal Basis

scholarly journals Basis Set Selection for Calculation of Structural and Electronic Properties of Systems Incorporating a Superoxide Radical in an Aqueous Medium

2021 ◽  
pp. 53-57
Author(s):  
A.V. Ryabykh ◽  
M.A. Pirogov ◽  
O.A. Maslova ◽  
S.A. Beznosyuk
Keyword(s):  
Aqueous Medium ◽  
Superoxide Radical ◽  
Selection Criterion ◽  
Polarizable Continuum Model ◽  
Basis Set ◽  
Basis Sets ◽  
Optimal Basis ◽  
Molecular Systems ◽  
Structural And Electronic Properties ◽  
Computer Calculations

In this work, computer simulation has been carried out, and the molecular parameters of oxygen and a superoxide ion have been calculated to select the most optimal basis set of functions for further quantum mechanical calculations that include the presence of reactive oxygen species. For each particle, the equilibrium bond lengths and averaged polarizabilities in a continuous dielectric aqueous medium are obtained with the Conductor-like Polarizable Continuum Model (CPCM) and Solvation Model based on Density (SMD). Calculations for the 16 basic sets are conducted using the Orca software package. The obtained numerical values are compared with experimental data. The electron affinity energy of the oxygen molecule is used as the main selection criterion. The total time of computer calculations for each basis set is considered, and the most optimal basis sets are selected. The basis sets 6-31+G(d), 6-311+G, def2-TZVPD, and aug-cc-pVDZ are recommended for numerical calculations of molecular systems incorporating molecular oxygen and superoxide radical as its reduction product.

Removal of FMRI environment artifacts from EEG data using optimal basis sets

NeuroImage ◽  
2005 ◽  
Vol 28 (3) ◽  
pp. 720-737 ◽  
Author(s):  
R.K. Niazy ◽  
C.F. Beckmann ◽  
G.D. Iannetti ◽  
J.M. Brady ◽  
S.M. Smith
Keyword(s):  
Basis Sets ◽  
Optimal Basis ◽  
Eeg Data
Sign in / Sign up

Export Citation Format

Share Document