We propose hybrid schemes incorporating exact exchange into thermally assisted-occupation-density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocal exchange effects. With a few simple modifications, global and range-separated hybrid functionals in Kohn-Sham density functional theory (KS-DFT) can be combined seamlessly with TAO-DF...

گونه‌های Charipinae جمع آوری شده از هند، بازنگری و تغییراتی در تاکسونومی برخی گونه‌هایی که اخیراً این کشور توصیف شده‌اند پیشنهاد شد. تعداد معتبر آرایه هفت عدد است عبارتند Alloxysta brevis (Thomson, 1862)، A. consobrina (Zetterstedt, 1838)، nottoni Ferrer-Suay & Pujade-Villar, 2015، pleuralis (Cameron, 1879)، Phaenoglyphis indica 2013، P. longicornis (Hartig, 1840) villosa 1841). ochracea Bijoy R...

OBJECTIVES The goal of this study was to determine if the defibrillation threshold (DFT) after spontaneous ventricular fibrillation (VF) secondary to acute ischemia differs from the DFT for electrically induced VF in the absence of ischemia in anesthetized, closed-chest dogs and pigs. BACKGROUND The efficacy of external defibrillators has been tested mainly in animals and humans using E-VF, y...

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...

The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s is based on the idea that the complicated N-electron wave function can be replaced with the mathematically simpler 1-electron charge density in electronic structure calculations of the ground stationary state. As such, ordinary DFT cannot treat time-dependent (TD) problems nor describe...

This summary of the doctoral thesis [8] is created to emphasize the close connection of the proposed spectral analysis method with the Discrete Fourier Transform (DFT), the most extensively studied and frequently used approach in the history of signal processing. It is shown that in a typical application case, where uniform data readings are transformed to the same number of uniformly spaced fr...

In the quest for a cost-effective level of theory able to describe a large portion of the ground and excited potential energy surfaces of large chromophores, promising approaches are rooted in various approximations to the exact density functional theory (DFT). In the present work, we investigate how generalized Kohn-Sham DFT (GKS-DFT), time-dependent DFT (TDDFT), and spin-restricted ensemble-D...

Defibrillation threshold (DFT) testing has traditionally been an integral part of implantable cardioverter defibrillator (ICD) implantation. With the increasing number of patients receiving ICDs, physicians are encountering high DFT more often than before. Tackling the problem of high DFT, warrants an in-depth understanding of the science of defibrillation including the key electrophysiological...