A theoretical study was performed to evaluate the defersirox potency to chelate aluminum (Al) and gallium (Ga) as the toxic metals in biological systems. Deferasirox as an important class of chelators, which binds to the metallic center with the ratio of 1:2, is used to remove the toxic metals in the case of iron overload disease. The effects of water and DMSO as the solvent on the electronic n...

The exciton scattering (ES) approach attributes excited electronic states in quasi-1D branched polymer molecules to standing waves of quantum quasiparticles (excitons) scattered at the molecular vertices. We extract their dispersion and frequency-dependent scattering matrices at termini, ortho, and meta joints for pi-conjugated phenylacetylene-based molecules from atomistic time-dependent densi...

Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this article we present the ongoing efforts for the parallelisation of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has a great potential for execution in...

Time-dependent orbital-free DFT is an efficient method for calculating the dynamic properties of large scale quantum systems due to low computational cost compared standard time-dependent DFT. We formalize this by mapping real system interacting fermions onto a fictitious non-interacting bosons. The Pauli potential and associated kernel emerge as key ingredients time-tependent Using uniform ele...

The density functional theory (DFT) is a remarkably successful of electronic structure matter. At the foundation this lies Kohn-Sham (KS) equation. In paper, we describe long-time behaviour time-dependent KS Assuming weak self-interactions, prove global existence and scattering in (almost) full "short-range" regime. This achieved with new simple techniques, naturally compatible DFT involving co...

BACKGROUND The discrete Fourier transform (DFT) is often used as a spectral estimator for analysis of complex fractionated atrial electrograms (CFAE) acquired during atrial fibrillation (AF). However, time resolution can be unsatisfactory, as the frequency resolution is proportional to rate/time interval. In this study we compared the DFT to a new spectral estimator with improved time-frequency...

Resonant and preresonant Raman spectra obtained on diindenoperylene (DIP) thin films are interpreted with calculations of the deformation of a relaxed excited molecule with density functional theory (DFT). The comparison of excited state geometries based on time-dependent DFT or on a constrained DFT scheme with observed absorption spectra of dissolved DIP reveals that the deformation pattern de...

The combination of a Monte Carlo (MC) sampling the configurational space with time dependent-density functional theory (TD-DFT) to estimate vertical excitations energies has been applied compute absorption spectra family merocyanine dyes in both their monomeric and dimeric forms. These results have compared those obtained using static DFT/TD-DFT approach as well available experimental spectra. ...

We present a first-principles density functional theory (DFT) which is successful in classes of problemstraditionally considered "too tough for DFT". The basic elements of this method are briefly reviewed(first principles tuning of the Baer-Neuhauser-Livshits range-separated hybrid), but the focus is onrecent applications. Unlike most DFT approximations, our approach yields orbital ...

We present a tutorial overview of the simulation of gas-phase valence-electron photoemission spectra using density functional theory (DFT), emphasizing both fundamental considerations and practical applications, and making appropriate links between the two. We explain how an elementary quantum mechanics view of photoemission couples naturally to a many-body perturbation theory view. We discuss ...