The physisorption of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) on graphene is studied using several variants of the density functional theory (DFT): the generalized gradient approximation with the inclusion of van der Waals interaction (vdW) based on the TS approach (Tkatchenko and Scheffer 2009 Phys. Rev. Lett. 102 073005) and our simplified version of...

There are three different way to calculate DFT. First method is using formula of DFT or simultaneous equation. Second is Correlation technique and third one is using Fast Fourier Transform (FFT). First method is useful for understanding of basic idea of DFT, but it is not fit for practical and application purpose. In second method is based on detecting known waveform in another signal. It is us...

Electronic and magnetic properties of strongly-correlated systems are typically controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the first-principles methods of electronic structure calculations, based on the density-functional theory (DFT), with the model many-body techniques, formulate...

We report how closely the Kohn-Sham highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) eigenvalues of 11 density functional theory (DFT) functionals, respectively, correspond to the negative ionization potentials (-IPs) and electron affinities (EAs) of a test set of molecules. We also report how accurately the HOMO-LUMO gaps of these methods predict the low...

PURPOSE The purpose of this study was to assess the relationship between baseline caries experience and the restoration replacement rate in children. METHODS The 5-year New England Children's Amalgam Trial recruited 534 6- to 10-year-old children with 2 or more carious posterior teeth. The association between decoy and longevity of restorations was assessed. Restorations with no follow-up (N ...

Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews large-scale DFT calculation method, multi-site support function (MSSF) in CONQUEST code. MSSFs are linear combinations basis functions which belong group atoms local region. The method can reduce computatio...

BACKGROUND Inability to perform defibrillation threshold (DFT) testing during implantable cardioverter defibrillator (ICD) implantation due to co-morbidities may influence long-term survival. METHODS Retrospective review at The University of Michigan (1999-2004) identified 55 patients undergoing ICD implantation without DFT testing ("No-DFT group"). A randomly selected sample of patients (n =...

We present four benchmark databases of binding energies for nonbonded complexes. Four types of nonbonded interactions are considered:  hydrogen bonding, charge transfer, dipole interactions, and weak interactions. We tested 44 DFT methods and 1 WFT method against the new databases; one of the DFT methods (PBE1KCIS) is new, and all of the other methods are from the literature. Among the tested m...