Related papers: Solid-state optical absorption from optimally-tune…
Theoretical material investigation based on density functional theory (DFT) has been a breakthrough in the last century. Nevertheless, the optical properties calculated by DFT generally show poor agreement with experimental results…
Travelling modes of single-photon-added coherent states (SPACS) are characterized via optical homodyne tomography. Given a set of experimentally measured quadrature distributions, we estimate parameters of the state and also extract…
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…
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…
We derive the full expression for the shape of the charge spectrum that results from the illumination of a photo-multiplier tube. The derivation is for low intensity illumination with constant gain, a common condition for most nuclear and…
The accurate modeling of mode hybridization and calculation of radiative relaxation rates have been crucial to the design and optimization of superconducting quantum devices. In this work, we introduce a spectral theory for the…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
We present a first-principles methodology, within the context of linear-response theory, that greatly facilitates the perturbative study of physical properties of metallic crystals. Our approach builds on ensemble density-functional theory…
Polaronic effects involving stabilization of localized charge character by structural deformations and polarizations have attracted considerable investigations in soft lattice lead halide perovskites. However, the concept of polaron…
Leveraging strong optoelectronic responses to external stimuli, such as temperature and electric fields, is central to the development of advanced photonic technologies, including adaptive photodetectors and reconfigurable photovoltaic…
We establish time-resolved high harmonic generation (tr-HHG) as a powerful spectroscopy for photoinduced dynamics in strongly correlated materials through a detailed investigation of the insulator-to-metal transitions in vanadium dioxide.…
We introduce a new approach to density functional theory based on kinetic theory, showing that the Kohn-Sham equations can be derived as a macroscopic limit of a suitable Boltzmann kinetic equation in the limit of small mean free path…
We develop a general theory of high-harmonic generation (HHG) in solid-state systems, based on a weak-correlation expansion of photonic and matter degrees of freedom. Unlike standard HHG theories, which treat light-matter dynamics through…
Ultrafast spectroscopies can access the dynamics of electrons and nuclei at short timescales, shedding light on nonequilibrium phenomena in materials. However, development of accurate calculations to interpret these experiments has lagged…
We formulate a set of equations that facilitate an exact numerical solution of the Kohn-Sham potential for a finite Hubbard chain with nearest neighbour hopping and arbitrary site potentials. The approach relies on a mapping of the…
One of the most fascinating aspects of quantum mechanics is the principle impossibility of deterministic errorless discrimination of nonorthogonal signals, such as coherent states. On the one hand, it prevents perfect cloning of quantum…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…
Accurate and efficient calculation of optical response properties of solid materials is still challenging. We present a meta-generalized gradient approximation (metaGGA) density functional based time-dependent and dielectric function…
Single-particle methods based on Kohn-Sham unoccupied states to describe near-edge X-ray absorption (XAS) spectra are routinely applied for the description of K-edge spectra, as there is no complication due to spin-orbit (SO) coupling. L-…