Related papers: Fast construction of the Kohn--Sham response funct…
Spectroscopic techniques based on core-level excitations provide powerful tools for probing molecular and electronic structures with high spatial resolution. However, accurately calculating spectral features at the L or M edges is…
NoAM for "No Action Method" is a framework for reconstructing the past orbits of observed tracers of the large scale mass density field. It seeks exact solutions of the equations of motion (EoM), satisfying initial homogeneity and the final…
The band gaps, longitudinal and transverse effective masses, and deformation potentials of ScN in the rock-salt structure have been calculated employing G0W0-quasiparticle calculations using exact-exchange Kohn-Sham density functional…
We aim to develop novel reusable open source infrastructure [Lehtola, J. Chem. Phys. 159, 180901 (2023)] for numerical atomic orbitals (NAOs). Soft confinement potentials are typically used to force the NAO radial basis functions…
The liquid regime equation of state of silicon dioxide SiO$_2$ is calculated via quantum molecular dynamics in the density range 5 to 15 g/cc and with temperatures from 0.5 to 100 eV, including the $\alpha$-quartz and stishovite phase…
The broadening of lines by Stark effect is widely used for inferring electron density and temperature in plasmas. Stark-effect calculations often rely on atomic data (transition rates, energy levels,...) not always exhaustive and/or valid…
This paper investigates a system of nonlinear reaction-diffusion equations modeling the industrial synthesis of ammonia. By applying Lie group analysis, we construct self-similar solutions and derive a reduced system of ordinary…
An iterative orbital interaction (iOI) approach is proposed to solve, in a bottom-up fashion, the self-consistent field problem in quantum chemistry. While it belongs grossly to the family of fragment-based quantum chemical methods, iOI is…
The spectral function of the closed-shell Neon atom is computed by expanding the electron self-energy through a set of Faddeev equations. This method describes the coupling of single-particle degrees of freedom with correlated two-electron,…
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…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…
Basic issues of the time-dependent density-functional theory are discussed, especially on the real-time calculation of the linear response functions. Some remarks on the derivation of the time-dependent Kohn-Sham equations and on the…
In this work, the existence, uniqueness and regularity of solutions to the time-dependent Kohn-Sham equations are investigated. The Kohn-Sham equations are a system of nonlinear coupled Schr\"odinger equations that describe multi-particle…
The analytic solutions of the spatially-dependent mass Schrodinger equation of diatomic molecules with the centrifugal term l(l+1)/r2 for the generalized q-deformed Morse potential are obtained approximately by means of a parametric…
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…
We provide a new derivation of a formula for the Fukui function of density-functional chemical reactivity theory which incorporates the discontinuities in the Kohn-Sham reference system. Orbital relaxations are described in terms of the…
Novel results for the self-consistent single-particle spectral function and self-energy are presented for non-degenerate one-component Coulomb systems at various densities and temperatures. The GW^0-method for the dynamical self-energy is…
One of the most fundamental properties of an interacting electron system is its frequency- and wave-vector-dependent density response function, $\chi({\bf q},\omega)$. The imaginary part, $\chi''({\bf q},\omega)$, defines the fundamental…
Estimating the relative alignment between the frontier molecular orbitals that dominates the charge transport through single-molecule junctions represents a challenge for theory. This requires approaches beyond the widely employed framework…
We use the known values of the two loop Wilson coefficients and the three loop anomalous dimension matrix $\gamma(n)$ to perform a next-to-next-to leading order (NNLO) calculation of $ep$ deep inelastic scattering. Because $\gamma(n)$ is…