Related papers: A Lorenz gauge formulation for TDDFT
This paper gives an introduction to the Keldysh formalism, with emphasis on its usefulness in time-dependent density functional theory. In the first part we introduce the Keldysh contour and the one-particle Green function defined on this…
It has been known that the time-dependent Hartree-Fock (TDHF) method, or the time-dependent density functional theory (TDDFT), fails to describe many-body quantum tunneling. We overcome this problem by superposing a few time-dependent…
We study the hydrodynamics of superconductors within the framework of Schwinger-Keldysh Effective Field Theory. We show that in the vicinity of the superconducting phase transition the most general leading-order EFT satisfying the local…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
We present a new method to accelerate real time-time dependent density functional theory (rt-TDDFT) calculations with hybrid exchange-correlation functionals. For large basis set, the computational bottleneck for large scale calculations is…
The quantization of the SU(2)$\times $U(1) gauge-symmetric electroweak theory is performed in the Hamiltonian path-integral formalism. In this quantization, we start from the Lagrangian given in the unitary gauge in which the unphysical…
In their famous paper Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of $N$ interacting electrons, albeit limited at the time by certain troubling…
Following systematically the generalized Hamiltonian approach of Batalin, Fradkin and Tyutin, we embed the second-class non-abelian self-dual model of P. K. Townsend et al into a gauge theory. The strongly involutive Hamiltonian and…
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…
Linearized augmented planewaves combined with local-orbitals (LAPW+lo) are arguably the most precise basis set to represent Kohn-Sham states. When employed within real-time time-dependent density functional theory (RT-TDDFT), they promise…
A configuration-interaction time-dependent density functional theory (CI-TDDFT) for nuclear dynamics is developed. In this framework, the correlated nuclear many-body wave function is expanded in terms of time-dependent many-particle…
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…
Real time, density matrix based, time dependent density functional theory proceeds through the propagation of the density matrix, as opposed to the Kohn-Sham orbitals. It is possible to reduce the computational workload by imposing spatial…
We show that the massive noncommutative U(1) theory is embedded in a gauge theory using an alternative systematic way, which is based on the symplectic framework. The embedded Hamiltonian density is obtained after a finite number of steps…
We present a solution of the full TDDFT eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The…
Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) [Phys. Rev. Lett. vol. 100, 123004 (2008)] is combined with Kohn-Sham density functional theory (DFT) using a DFT+U correction based on the Hubbard model. This combined…
Most present applications of time-dependent density functional theory use adiabatic functionals, i.e. the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go…
Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical…
A mixed quantum-classical approach is introduced which allows the dynamical response of molecules driven far from equilibrium to be modeled. This method is applied to the interaction of molecules with intense, short-duration laser pulses.…
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…