We combine techniques from quantum and from classical density functional theory (DFT) to describe electron–ion mixtures. For homogeneous systems, we show how to calculate ion–ion and ion–electron correlation functions within Chihara’s quantum hypernetted chain approximation, which we derive within a DFT formulation. We also sketch out how to apply the DFT formulation to inhomogeneous electron–i...

This paper focuses on optimal estimators of the magnitude spectrum for speech enhancement. We present an analytical solution for estimating in the MMSE sense the magnitude spectrum when the clean speech DFT coefficients are modeled by a Laplacian distribution and the noise DFT coefficients are modeled by a Gaussian distribution. Furthermore, we derive the MMSE estimator under speech presence un...

We have performed DFT and TD-DFT calculations on Pt(dcbpy)Cl(2) () and [Pt(ttpy)phenylacetylide](+) ((+)) to study the stability of these Pt(II) species upon reduction and photoexcitation; we found that while these compounds are stable upon reduction, photoexcitation of the reduced species leads to dissociation of the ligand set.

In this article, we present a consistent derivation of a density functional theory (DFT) based embedding method which encompasses wave-function theory-in-DFT (WFT-in-DFT) and the DFT-based subsystem formulation of response theory (DFT-in-DFT) by Neugebauer [J. Neugebauer, J. Chem. Phys. 131, 084104 (2009)] as special cases. This formulation, which is based on the time-averaged quasi-energy form...