Related papers: Exact Density-Functionals with Initial-State Depen…
We present a controlled method for computing the exchange coupling in correlated one-dimensional electron systems based on the relation between the exchange constant and the pair-correlation function of spinless electrons. This relation is…
We calculate the imaginary part of the frequency-dependent dielectric function of bulk silicon by applying time-dependent density-functional theory based on the exact-exchange (EXX) Kohn-Sham (KS) band structure and the adiabatic…
Ground-state electronic structure calculations using Kohn-Sham density functional theory (KS-DFT) offer an unprecedented balance between efficiency and accuracy, now paradigmatic to the fields of quantum chemistry and condensed matter…
According to time-dependent density functional theory, the exact exchange-correlation kernel f$_{xc}$(n, q, $\omega$) determines not only the ground-state energy but also the excited-state energies/lifetimes and time-dependent linear…
Consider the question: what statistical ensemble corresponds to minimal prior knowledge about a quantum system ? For the case where the system is in fact known to be in a pure state there is an obvious answer, corresponding to the unique…
Predictivity of the Kohn-Sham approach to dynamical problems, when regarded as an initial value problem in a time-dependent density functional framework, is analysed for a class of models for which the argument devised in the work of Maitra…
Open-system density functional theory may be formulated in terms of ensemble averages arising from interaction with a bath. The system is allowed to exchange particles with the bath and the states in the ensemble average are those…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
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,…
The near nucleus behavior of the exchange-correlation potential $v_{xc}({\bf r})$ in Hohenberg-Kohn-Sham density functional theory is investigated. It is shown that near the nucleus the linear term of $O(r)$ of the spherically averaged…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
We investigate the adiabatic approximation to the exact-exchange kernel for calculating correlation energies within the adiabatic-connection fluctuation-dissipation framework of time-dependent density functional theory. A numerical study is…
To address the impact of electron correlations in the linear and non-linear response regimes of interacting many-electron systems exposed to time-dependent external fields, we study one-dimensional (1D) systems where the interacting problem…
We present a study of the variation of total energies and excitationenergies along a range-separated adiabatic connection. This connectionlinks the non-interacting Kohn-Sham electronic system to the physicalinteracting system by…
The rapidly developing and converging fields of polaritonic chemistry and quantum optics necessitate a unified approach to predict strongly-correlated light-matter interactions with atomic-scale resolution. Combining concepts from both…
At zero temperature, the Landauer formalism combined with static density functional theory is able to correctly reproduce the Kondo plateau in the conductance of the Anderson impurity model provided that an exchange-correlation potential is…
Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…
We show that the dynamics of any open quantum system that is initially correlated with its environment can be described by a set of (or less) completely positive maps, where d is the dimension of the system. Only one such map is required…
This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…
A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…