Related papers: Perturbation Theory on Top of Optimized Effective …
Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…
The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck…
We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn-Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space…
Many application models in quantum physics and chemistry require to control multi-electron systems to achieve a desired target configuration. This challenging task appears possible in the framework of time-dependent density functional…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
A method is presented, which employs the density matrix renormalization group technique in order to construct exact ground state exchange correlation functionals for models of correlated electron systems coupled to external reservoirs. The…
Non-adiabaticity in adsorption on metal surfaces gives rise to a number of measurable effects, such as chemicurrents and exo-electron emission. Here we present a quantitative theory of chemicurrents on the basis of ground-state…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
In spin-density-functional theory (SDFT) for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well…
We study perturbation theory in certain quantum mechanics problems in which the perturbing potential diverges at some points, even though the energy eigenvalues are smooth functions of the coefficient of the potential. We discuss some of…
The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…
We demonstrate that the zero-temperature conductance of the Anderson model can be calculated within the Landauer formalism combined with static density functional theory (DFT). The proposed approximate functional is based on…
Odd diffusion breaks time-reversal symmetry in overdamped systems through transverse probability currents while preserving equilibrium steady states. In this work, we develop a dynamical density functional theory (DDFT) for dense…
We analyze the various approaches to construct exchange-correlation functionals which are able to describe states of definite spin multiplicity in the DFT realm and outline the characteristics of possible functionals consistent with the…
The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…
Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
We propose hybrid schemes incorporating exact exchange into thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocal exchange effects. With a…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
In this paper, we study a few theoretical issues in the discretized Kohn-Sham (KS) density functional theory (DFT). The equivalence between either a local or global minimizer of the KS total energy minimization problem and the solution to…