Related papers: Time-dependent potential through an Ansatz for the…

We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…

We develop methods to learn the correlation potential for a time-dependent Kohn-Sham (TDKS) system in one spatial dimension. We start from a low-dimensional two-electron system for which we can numerically solve the time-dependent…

A new and thorough derivation of linear-response subsystem time-dependent density functional theory (TD-DFT) is presented and analyzed in detail. Two equivalent derivations are presented and naturally yield self-consistent subsystem TD-DFT…

The time-dependent density functional theory (TDDFT) has been broadly used to investigate the excited-state properties of various molecular systems. However, the current TDDFT heavily relies on outcomes from the corresponding ground-state…

Density Functional Theory's Kohn-Sham (KS) potential emerges as the minimizing effective potential in an unconstrained variational scheme that does not involve fixing the unknown single-electron density. The physical content behind the…

Phase shifts for single-channel elastic electron-atom scattering are derived from time-dependent density functional theory. The H$^-$ ion is placed in a spherical box, its discrete spectrum found, and phase shifts deduced. Exact-exchange…

Within exact electron density-functional theory, we investigate Kohn-Sham (KS) potentials, orbital energies, and non-interacting kinetic energies of the fractional ions of Li, C and F. We use quantum Monte Carlo densities as input, which…

Real-Time Time-Dependent Density Functional Theory (TDDFT) has become an attractive tool to model quantum dynamics on a first-principles Density Functional Theory level. In recent years, several developments and applications in this field…

We derive and analyse the equation of motion for the spin degrees of freedom within time-dependent spin-density-functional theory (TD-SDFT). Results are (i) a prescription for obtaining many-body corrections to the single-particle spin…

Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…

We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…

The application of methods of time-dependent density functional theory (TDDFT) to systems of qubits provided the interesting possibility of simulating an assigned Hamiltonian evolution by means of an auxiliary Hamiltonian having different…

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…

We propose a computationally efficient approach to the nonadiabatic time-dependent density functional theory (TDDFT) which is based on a representation of the frequency-dependent exchange correlation kernel as a response of a set of damped…

We revisit Kohn-Sham time-dependent density-functional theory (TDDFT) equations and show that they derive from a canonical Hamiltonian formalism. We use this geometric description of the TDDFT dynamics to define families of symplectic…

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…

Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article explains what TDDFT is, and how it differs from…

The dynamical transverse magnetic Kohn-Sham susceptibility calculated within time-dependent density functional theory shows a fairly linear behavior for a finite energy window. This observation is used to propose a scheme where the…

This work presents a theory to unify the two independent theoretical frameworks of Kohn-Sham (KS) density functional theory (DFT) and reduced density matrix functional theory (RDMFT). The generalization of the KS orbitals to hypercomplex…

Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…