Related papers: Range-separated density-functional theory applied …

The reliable prediction of optical and fundamental gaps of finite size systems using density functional theory requires to account for the potential self-interaction error, which is notorious for degrading the description of charge transfer…

Perturbation theory (PT) is often used to model statistical observables capturing the translation and rotation-invariant information in cosmological density fields. PT produces higher-order corrections by integration over linear statistics…

A remarkable consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of an injective map between the electronic density and any observable of the many electron problem in an external potential. In this work,…

Kernel ridge regression is used to approximate the kinetic energy of non-interacting fermions in a one-dimensional box as a functional of their density. The properties of different kernels and methods of cross-validation are explored, and…

Exciting experiments in the field of atom and molecule optics have lately drawn much attention to the effects involved in the coherent diffraction of particle beams. We review the influence of the finite size of the particles and of their…

I describe the foundation of a Density Functional Theory approach to include pairing correlations, which was applied to a variety of systems ranging from dilute fermions, to neutron stars and finite nuclei. Ground state properties as well…

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…

Range-separated hybrid functionals (RSH) with ``ionization energy'' and/or ``optimal tuning'' of the screening parameter have proven to be among the most practical and accurate approaches for describing excited-state properties across a…

Pairing correlations are ubiquitous in low-energy states of atomic nuclei. To incorporate them within nuclear density functional theory, often used for global computations of nuclear properties, pairing functionals that generate nucleonic…

Diagrammatic techniques to compute perturbatively the spectral properties of Euclidean Random Matrices in the high-density regime are introduced and discussed in detail. Such techniques are developed in two alternative and very different…

A self consistent field theory for compressible polymer mixtures is developed by introducing elements of classical density functional theory into the framework of the Helfand theory. It is then applied to study free surfaces of binary (A,B)…

An electron is usually considered to have only one form of kinetic energy, but could it have more, for its spin and charge, by exciting other electrons? In one dimension (1D), the physics of interacting electrons is captured well at low…

We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…

By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…

The DFN (Doyle-Fuller-Newman) model is well know for being accurate and computationally expensive. In situations where temperature gradients are important (eg fast charging) it is desirable to couple the temperature dynamics within a…

Fractional occupation numbers can produce open-shell degeneracy in density functional theory. We develop the corresponding perturbation theory by requiring that a differentiable map connects the initial and perturbed states. The degenerate…

We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…

Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…

We develop relativistic short-range exchange energy functionals for four-component relativistic range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the no-pair approximation. We show how to improve the short-range…

We introduce a density functional formalism to study the ground-state properties of strongly-correlated dipolar and ionic ultracold bosonic and fermionic gases, based on the self-consistent combination of the weak and the strong coupling…