Related papers: Oscillator strengths with pseudopotentials
We adopted the time-dependent density functional theory (TDDFT) within the linear augmented Slater-type orbitals (LASTO) basis and the cluster averaging method to compute the {\color{red}excitation} spectra of III-V ternary alloys with…
The Schroedinger equation with an energy-dependent complex absorbing potential, associated with a scattering system, can be reduced for a special choice of the energy-dependence to a harmonic inversion problem of a discrete pseudo-time…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…
Considering an exactly solvable local quantum theory of a scalar field interacting with a $\delta$-shaped time-dependent potential we calculate the Bogoliubov coefficients analytically and determine the spectrum of created particles. We…
An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of…
This chapter provides a basic introduction to excited-state extensions of density functional theory (DFT), including time-dependent (TD-)DFT in both its linear-response and its explicitly time-dependent formulations. As applied to the…
Machine learning is used to generate empirical pseudopotentials that characterize the local screened interactions in the Kohn-Sham Hamiltonian. Our approach incorporates momentum-range-separated rotation-covariant descriptors to capture…
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…
We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…
A nonlocal quantum model is presented for calculating the atomic dielectric response to a strong laser electric field. By replacing the Coulomb potential with a nonlocal potential in the Schrodinger equation, a 3+1D calculation of the…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
We prove local convergence results for the spectra and pseudospectra of sequences of linear operators acting in different Hilbert spaces and converging in generalised strong resolvent sense to an operator with possibly non-empty essential…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
We present a mathematically rigorous quantum-mechanical treatment of a two-dimensional nonrelativistic quantum dual theories (with oscillator and Coulomb like potentials) on pseudosphere and compare their spectra and the sets of…
We revisit a classical problem of theoretical electrochemistry: the response of an electric double layer capacitor (EDLC) subject to a small, suddenly applied external potential. We solve the Debye-Falkenhagen equation to obtain exact…
It is known that the adiabatic approximation in time-dependent density functional theory usually provides a good description of low-lying excitations of molecules. In the present work, the capability of the adiabatic nonempirical…
We revisit the topic of a dipolar condensate with the recently derived more rigorous pseudo-potential for dipole-dipole interaction [A. Derevianko, Phys. Rev. A {\bf 67}, 033607 (2003)]. Based on the highly successful variational technique,…
By propagating the many-body Schr\"odinger equation, we determine the exact time-dependent Kohn-Sham potential for a system of strongly correlated electrons which undergo field-induced tunneling. Numerous features are entirely absent from…
For the coherently driven \Lambda-type three-level systems the general ready-to-calculate expression for the susceptibility tensor at the frequency of the weak probe field is obtained for the arbitrary polarization of the strong coupling…
Time-dependent quantities are calculated in the linear response limit for a correlated one dimensional model atom driven by an external quadrupolar time-dependent field. Besides the analysis of the time-evolving energy change in the…