Combining quantum and classical density functional theory for ion–electron mixtures

Combining quantum and classical density functional theory for ion–electron mixtures

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...

Classical Density Functional Theory of Ionic Liquids

Density functional theory for inhomogeneous mixtures of polymeric fluids

A new density functional theory is developed for inhomogeneous mixtures of polymeric fluids by combining Rosenfeld’s fundamental-measure theory for excluded volume effects with Wertheim’s first-order thermodynamic perturbation theory for chain connectivity. With no adjustable parameters, theoretical predictions are in excellent agreement with Monte Carlo simulation data for the density distribu...

Density functional theory for colloidal rod-sphere mixtures.

We present a density functional theory for a model colloidal mixture of hard spheres and infinitely thin hard rods. For these freely rotating particles, we use a fundamental measures approach to obtain a functional that features the correct dimensional crossover and the exact low density limit. For isotropic bulk fluid mixtures, the free energy, and hence the demixing phase diagram, are identic...

Density functional theory and quantum computation

Frank Gaitan1,2,3 and Franco Nori1,3,4 1Advanced Science Institute, The Institute of Physical and Chemical Research (RIKEN), Wako-shi, Saitama 351-0198, Japan 2Department of Physics, Southern Illinois University, Carbondale, Illinois 62901-4401, USA 3CREST, Japan Science and Technology Agency (JST), Kawaguchi, Saitama 332-0012, Japan 4Department of Physics, Center for Theoretical Physics, Unive...