Related papers: Time-dependent Density Functional calculation of e…
We present a new class of non-adiabatic approximations in time-dependent density functional theory derived from an exact expression for the time-dependent exchange-correlation potential. The approximations reproduce dynamical step and peak…
Time-dependent density-functional theory (TDDFT) is a computationally efficient first-principles approach for calculating optical spectra in insulators and semiconductors, including excitonic effects. We show how exciton wave functions can…
We propose a machine learning based approach to develop the exchange-correlation potential of time dependent density functional theory (TDDFT). The neural network projection from the time-varying electron densities to the corresponding…
By using the supersymmetry method we derive an explicit expression for the parametric correlation function of densities of eigenphases $\theta_a$ of the S-matrix in a chaotic quantum system with broken time-reversal symmetry coupled to…
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…
In time-dependent density-functional theory, exchange and correlation (xc) beyond the adiabatic local density approximation can be described in terms of viscoelastic stresses in the electron liquid. In the time domain, this leads to a…
R-matrix with time-dependence theory is applied to electron-impact ionisation processes for He in the S-wave model. Cross sections for electron-impact excitation, ionisation and ionisation with excitation for impact energies between 25 and…
A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formalism utilizes a tensor product approach, coupling real-space…
Electron elastic scattering off a spin-polarized Cr(...$3d^{5}4s^{1}$, $^{7}S$) atom is theoretically studied in the region of electron energies up to $15$ eV using both a one-electron "spin-polarized" Hartree-Fock and multielectron…
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the…
We scan the collision energy of two clouds of cesium atoms between 12 and 50 $\mu$K in atomic fountain clock. By directly detecting the difference of s-wave scattering phase shifts, we observe a rapid variation of a scattering phase shift…
When a molecule dissociates, the exact Kohn-Sham (KS) and Pauli potentials may form step structures. Reproducing these steps correctly is central for the description of dissociation and charge-transfer processes in density functional theory…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
The question is discussed: to what extent the often assumed independence of the phase of the elastic scattering amplitude from the momentum transfer \textit{in the region of only small values} of $ t $ limits $ t $-dependence of the phase…
We calculate the complete $T$ matrices of the elastic light pseudoscalar meson and heavy meson scattering to the third order in heavy meson chiral perturbation theory. We determine the low-energy constants by fitting the phase shifts and…
The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…
We calculate low-energy proton--deuteron scattering in the framework of pionless effective field theory. In the quartet channel, we calculate the elastic scattering phase shift up to next-to-next-to-leading order in the power counting. In…
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…
The frequency-dependent exchange-correlation potential, which appears in the usual Kohn-Sham formulation of a time-dependent linear response problem, is a strongly nonlocal functional of the density, so that a consistent local density…