Related papers: Exchange Potential for excited states: A self- con…

A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical…

We study the time evolution of an initially excited many-body state in a finite system of interacting Fermi-particles in the situation when the interaction gives rise to the ``chaotic'' structure of compound states. This situation is…

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 optically probe the spectrum of ground and excited state transitions of an individual, electrically tunable self-assembled quantum dot molecule. Photocurrent absorption measurements show that the spatially direct neutral exciton…

We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional ground state approximations miss density-driven correlations,…

Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic degrees of freedom. This approach has several…

Various orbital-dependent exchange-only potentials are studied which exhibit correct long-range asymptotic behaviour. We present the first application of these potentials for polymers and by one of these potentials for molecules. Kohn-Sham…

The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…

We derive the second-order approximation (PT2) to the ensemble correlation energy functional by applying the G\"{o}rling-Levy perturbation theory on the ensemble density-functional theory (EDFT). Its performance is checked by calculating…

Theory and recent experiments concerning exchange-driven magnetic excitation (EDME) are reviewed. This phenomenon employs the exchange field produced by a narrowly distributed spin-polarized electron current to excite Larmor precession in a…

We propose a computational scheme for materials where standard Local Density Approximation (LDA) fails to produce a satisfactory description of excitation energies. The method uses Slater's "transition state" approximation and Wannier…

Coupled elliptic quantum dots with different aspect ratios containing up to two electrons are studied using a model confinement potential in the presence of magnetic fields. Single and two particle Schroedinger equations are solved using…

Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-\textit{independent} extension of density-functional theory (DFT) which allows to compute excited-state energies via the derivatives of the ensemble energy…

It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0] <= E_v[N_0 - 1] + E_v[N_0 + 1]. Using the…

Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…

Time dependent quantum systems are the subject of intense inquiry, in mathematics, science, and engineering, particularly at the atomic and molecular levels. In 1984, Runge and Gross introduced time dependent density functional theory…

First principle density functional theory (DFT) calculations on the high temperature phase of layered triangular lattice system NaTiO$_2$ have revealed that there exists a collective electronic state energetically close to the ground state…

We show that the energy functional of ensemble Density Functional Theory (DFT) [Perdew et al., Phys. Rev. Lett. 49, 1691 (1982)] in systems with attractive interactions is a convex function of the fractional particle number N and is given…

Almost all time-dependent density-functional theory (TDDFT) calculations of excited states make use of the adiabatic approximation, which implies a frequency-independent exchange-correlation kernel that limits applications to…

Electron-electron correlation forms the basis of difficulties encountered in many-body problems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In an…