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Combining strengths of DFT and wave functions: The short-range DFT-DMRG method
, 2014 openaire +1 more source
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Journal of Molecular Graphics and Modelling, 2021
In this paper, we report structural, electronic and optical properties of cubane (C8H8) and cubanoids (cubane-like molecules) using Density Functional Theory (DFT). The cubanoids are cubanes for which Carbon atoms have been substituted by Nitrogen (N), Phosphorus (P), Boron (B), Silicon (Si), Arsenic (As), Antimony (Sb) or Bismuth (Bi) atoms.
L S, Barbosa +4 more
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In this paper, we report structural, electronic and optical properties of cubane (C8H8) and cubanoids (cubane-like molecules) using Density Functional Theory (DFT). The cubanoids are cubanes for which Carbon atoms have been substituted by Nitrogen (N), Phosphorus (P), Boron (B), Silicon (Si), Arsenic (As), Antimony (Sb) or Bismuth (Bi) atoms.
L S, Barbosa +4 more
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A method for image recovery in the DFT domain
CCNC 2006. 2006 3rd IEEE Consumer Communications and Networking Conference, 2006., 2006In image authentication research, a common approach is to divide a given image into a number of smaller blocks, and embed a fragile watermark into each and every block. The modifications can therefore be detected in the blocks that have been tampered with. The literature includes many authentication techniques for detecting modifications only.
Peining Tao, Ahmet M. Eskicioglu
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Towards an order- N DFT method
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 1998One of the most important steps in a Kohn-Sham (KS) type density functional theory calculation is the construction of the matrix of the KS operator (the “Fock” matrix). It is desirable to develop an algorithm for this step that scales linearly with system size.
Fonseca Guerra, C. +3 more
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Evaluation of MP2, DFT, and DFT-D Methods for the Prediction of Infrared Spectra of Peptides
The Journal of Physical Chemistry A, 2009The prediction accuracy of second-order Moller-Plesset theory MP2 and density functional theory DFT-(D) with and without empirical dispersion correction within the resolution of identity approximation (ri) have been investigated for the assignment of infrared spectra of gas-phase peptides.
Grégoire, Gilles +3 more
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Examination of DFT and TDDFT Methods I
The Journal of Physical Chemistry A, 2009We investigated the isomerization energies for C(8) alkanes (n-octane and 2,2,3,3-tetra-methyl butane) and 1-X-propenes (X = CH(3), F, Cl, Br) and the excited states for tropolone. The recently implemented TDDFT gradients enabled us to optimize the adiabatic excited-state structures and to obtain wave function files for excited-state electron density ...
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Probabilistic Testability Analysis and DFT Methods at RTL
2006 IEEE Design and Diagnostics of Electronic Circuits and systems, 2006This work presents probabilistic methods for testability analysis at RTL and their use to guide DFT techniques like partial-scan and TPI. Controllability is analyzed using an approach that takes into account correlations within pre-defined groups formed based on an originally proposed heuristic.
José M. Fernandes +3 more
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Multipoint Interpolated DFT method for frequency estimation
2009 6th International Multi-Conference on Systems, Signals and Devices, 2009The accuracy of the frequency estimation of a multifrequency signal component by Interpolated Discrete Fourier Transform (IpDFT) method is affected by systematic errors. In [1] a Weighted Multipoint Interpolated Discrete Fourier Transform (WMIpDFT) method has been proposed in order to reduce these errors. This method uses only the rectangular and the 2-
Belega, Daniel, Dallet, Dominique
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