Quantum Monte Carlo (QMC) calculations of the optical gaps of silicon quantum dots ranging in size from 0 to 1.5 nm are presented. These QMC results are used to examine the accuracy of density functional (DFT) and empirical pseudopotential based calculations. The GW approximation combined with a solution of the Bethe-Salpeter equation performs well but is limited by its scaling with system size...

Nine new compounds, namely sinularones A-I (1-9), characterized as cyclopentenone and butenolide-type analogues, were isolated from a soft coral Sinularia sp., together with a known butenolide (10). Their structures were elucidated by means of spectroscopic (IR, MS, 1D and 2D NMR, CD) analysis. The absolute configurations were determined on the basis of CD and specific rotation data in associat...

We present an extension of the density-functional theory (DFT) formalism for lattice gases to systems with internal degrees of freedom. In order to test approximations commonly used in DFT approaches, we investigate the statics and dynamics of occupation (density) profiles in the one-dimensional Potts model. In particular, by taking the exact functional for this model we can directly evaluate t...

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...

In this work, we studied a copper complex-based dye, which is proposed for potential photovoltaic applications and is named Cu (I) biquinoline dye. Results of electron affinities and ionization potentials have been used for the correlation between different levels of calculation used in this study, which are based on The Density Functional Theory (DFT) and time-dependent (TD) DFT. Further, the ...

An azobenzene molecule Disperse Red 1 with strongly delocalised frontier orbitals has been studied with a number of density-functional theory (DFT) related approaches. The purpose is two-fold: to interpret observed photoabsorption and to compare the performance of various DFT-based approximations. The planarity of the vacuum conformation of the lower energy trans conformation is found to be sig...

The mechanism of base to base intermolecular proton shuttling occurring in the excited state proton transfer reaction between 7-hydroxy-4-(trifluoromethyl)coumarin (CouOH) and concentrated 1-methylimidazole base (1-MeId) in toluene solution is disclosed here by means of a computational approach based on Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT). These methods allow us to c...

The fac-Ir(ppy)₃ complex, where ppy denotes 2-phenylpyridine, is one of the well-known luminescent metal complexes having a high quantum yield. However, there have been no specific molecular design guidelines for color tuning. For example, it is still unclear how its optical properties are changed when changing substitution groups of ligands. Therefore, in this study, differences in the electro...

Although most noise reduction algorithms are critically dependent on the noise power spectral density (PSD), most procedures for noise PSD estimation fail to obtain good estimates in nonstationary noise conditions. Recently, a DFT-subspace-based method was proposed which improves noise PSD estimation under these conditions. However, this approach is based on eigenvalue decompositions per DFT bi...

A central goal in cognitive and developmental science is to develop models of behavior that can generalize across both tasks and development while maintaining a commitment to detailed behavioral prediction. This paper presents tests of one such model, the Dynamic Field Theory (DFT). The DFT was originally proposed to capture delay-dependent biases in spatial recall and developmental changes in ...