Related papers: Failure of the local density approximation in time…
Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…
We use spin-density functional theory to obtain novel expressions for the charge and spin local-field factors of an electron gas in terms of its electron-pair structure factors. These expressions (i) satisfy the compressibility and spin…
A rigorous formulation of time-dependent current density functional theory (TDCDFT) on a lattice is presented. The density-to-potential mapping and the ${\cal V}$-representability problems are reduced to a solution of a certain nonlinear…
Time-dependent density functional theory has emerged as a method of choice for calculations of spectra and response properties in physics, chemistry, and biology, with its system-size scaling enabling computations on systems much larger…
As density functional theory conventionally assumes that the density of a chosen model system (e.g., the Kohn-Sham system) is the same as the exact one, one might expect that approximations to the exact density introduce supplementary…
The nonrelativistic Ward-Takahashi identity, a consequence of local gauge invariance in quantum mechanics, shows the necessity of exchange current contributions in case of nonlocal and/or isospin-dependent potentials. It also implies…
We show that the time dependent single electron, nuclear density matrix of an interacting electronic system coupled to nuclear degrees of freedom can be exactly reproduced by that of an electronic system with arbitrarily specified…
Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These…
We propose an alternative theory for the relaxation of density fluctuations in glass-forming fluids. We derive an equation of motion for the density correlation function which is local in time and is similar in spirit to the equation of…
In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of…
In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 115(16), 7382 (2001)] for the partitioning of the expectation value of the molecular spin square operator, $\langle S^2 \rangle$, into atomic…
The role of the discontinuity of the exchange-correlation potential of density functional theory is studied in the context of electron transport and shown to be intimately related to Coulomb blockade. By following the time evolution of an…
We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an…
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
We consider transformation from a closed to an open spin chain and vice versa produced by changing single link strength in a pair of neighboring spins. We show that in the non-adiabatic time domain fidelity of such a process can be…
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…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…