Related papers: Partition theory: A very simple illustration
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with…
In the Super-Transition-Array statistical method for the computation of radiative opacity of hot dense matter, the moments of the absorption or emission features involve partition functions with reduced degeneracies, occurring through the…
Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed in ref. [D. Lacroix and G. Hupin, arXiv:1003.2860] are carefully analyzed. Properties of quasi-particle states projected onto good…
We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…
Expanding upon previous work, using the path-integral formalism we derive expressions for the one-particle reduced density matrix and the two-point correlation function for a quadratic system of bosons that interact through a general class…
We introduce 'single-particle-exact density functional theory' (1pEx-DFT), a novel density functional approach that represents all single-particle contributions to the energy with exact functionals. Here, we parameterize interaction energy…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
The recently introduced nested sampling algorithm allows the direct and efficient calculation of the partition function of atomistic systems. We demonstrate its applicability to condensed phase systems with periodic boundary conditions by…
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
This contribution reviews a selection of findings on atomic density functions and discusses ways for reading chemical information from them. First an expression for the density function for atoms in the multi-configuration Hartree--Fock…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
The kinetic theory description of a low density gas of hard spheres or disks, confined between two parallel plates separated a distance smaller than twice the diameter of the particles, is addressed starting from the Liouville equation of…
The methods of quantum chemistry and solid state theory to solve the many-body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant…
We present a systematic theory of dissipation in finite Fermi systems like nuclei and metallic clusters. This theory is based on the application of semiclassical methods and random matrix theory to linear response of many-body systems. The…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…