Related papers: Accurate high-harmonic spectra from time-dependent…
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…
Recently introduced time-dependent renormalized-natural-orbital theory (TDRNOT) is based on the equations of motion for the so-called natural orbitals, i.e., the eigenfunctions of the one-body reduced density matrix. Exact TDRNOT can be…
Time-Domain Thermoreflectance (TDTR) characterization of FeRh throughout its first-order antiferromagnetic (AF) to ferromagnetic (FM) transition shows that the transient reflectance, $\Delta$R(t)/R, strongly depends on the magnetic order of…
High-harmonic spectroscopy driven by circularly-polarized laser pulses and their counter-rotating second harmonic is a new branch of attosecond science which currently lacks quantitative interpretations. We extend this technique to the…
Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…
Accurate beam alignment is a critical challenge in XL-MIMO systems, especially in the near-field regime, where conventional far-field assumptions no longer hold. Although 2D grid-based codebooks in the polar domain are widely accepted for…
We present $\vec{k}$-dependent one-particle spectra and corresponding effective bandstructures for the $2d$ Hubbard model calculated within the dynamical molecular field theory (DMFT). This method has proven to yield highly nontrivial…
Due to their conceptual appeal and computational convenience, two-level systems (TLS) and their generalisations are often used to investigate nonlinear behavior in quantum optics, and to assess the applicability of theoretical methods. Here…
The density dependent relativistic hadron (DDRH) theory is introduced as an effective field theory for nuclei and hypernuclei. A Dirac-Brueckner approach to in-medium nucleon-hyperon interactions is presented. Density dependent meson-baryon…
Noncollinear magnets are notoriously difficult to describe within first-principles approaches based on density-functional theory (DFT) because of the presence of low-lying spin excitations. At the level of ground-state calculations, several…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
Ab initio computation of two-dimensional electronic spectra is an expanding field, whose goal is improving upon simple, few-dimensional models often employed to explain experiments. Here, we propose an accurate and computationally…
Parity and time-reversal violating electric dipole moment (EDM) of $^{171}$Yb is calculated accounting for the electron correlation effects over the Dirac-Hartree-Fock (DHF) method in the relativistic Rayleigh-Schr\"odinger many-body…
Electronic and/or vibronic coherence has been found by recent ultrafast spectroscopy experiments in many chemical, biological and material systems. This indicates that there are strong and complicated interactions between electronic states…
Multiconfigurational short-range density functional theory (MC-srDFT) rigorously combines ground state wavefunction theory with DFT. Unlike single-reference range-separated hybrid functionals, MC-srDFT has lacked theoretically grounded…
Inspired by the formulation of quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) by Rubio and coworkers, we propose an implementation that uses dimensionless amplitudes for describing the photonic contributions…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
Atomic sized two-level systems (TLSs) in amorphous dielectrics are known as a major source of loss in superconducting devices. In addition, individual TLS are known to induce large frequency shifts due to strong coupling to the devices.…
We provide a theoretical framework for the prediction and interpretation of momentum dependent phonon spectra due to coherent inelastic scattering of electrons. We complete the approach with first principles lattice dynamics using periodic…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…