Related papers: Efficient computation of optical excitations in tw…
We present concise, computationally efficient formulas for several quantities of interest -- including absorbed and scattered power, optical force (radiation pressure), and torque -- in scattering calculations performed using the…
Harnessing the optoelectronic response of organic semiconductors requires a thorough understanding of the fundamental light-matter interaction that is dominated by the excitation of correlated electron-hole pairs, i.e. excitons. The nature…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
Accurate and efficient calculations of absorption spectra of molecules and materials are essential for the understanding and rational design of broad classes of systems. Solving the Bethe-Salpeter equation (BSE) for electron-hole pairs…
This work is an extension of the work in \cite{bhatnagar18} to ground and excited states of $0^{++}, 0^{-+}$, and $1^{--}$ of heavy-light ($c\overline{u}, c\overline{s}, b\overline{u}, b\overline{s}$, and $b\overline{c}$) quarkonia in the…
Very high energy resolution photoemission experiments on high quality samples of optimally doped Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ show new features in the low-energy electronic excitations. A marked change in the binding energy and…
Using previously developed exciton scattering model accounting for the interband, i.e., exciton-biexciton, Coulomb interactions in semiconductor nanocrystals (NCs), we derive a closed set of equations for 2D double-quantum coherence signal.…
We report a numerical calculation of the two-photon absorption coefficient of electrons in a binding potential using the real-time real-space higher-order difference method. By introducing random vector averaging for the intermediate state,…
A method to analyze optical transitions is developed by combining the Kubo-Greenwood formula with the unfolding method to construct an unfolded electronic band structure with optical transition weights, which allows us to investigate how…
We report an order-N approach to compute the Kubo Hall conductivity for disorderd two-dimensional systems reaching tens of millions of orbitals, and realistic values of the applied external magnetic fields (as low as a few Tesla). A…
The optical conductivity and the relevant electronic excitation processes are investigated in topologically-nontrivial MXenes, Mo$_2$HfC$_2$O$_2$ and W$_2$HfC$_2$O$_2$, utilizing first-principles calculation and effective model analysis.…
The optical dielectric function of ZnGeN$_2$ is calculated from the interband transitions using the energy bands calculated in the quasiparticle self-consistent (QS)$G\hat W$ method using two different levels of approximation: the…
We combine classical heuristics with partial shadow tomography to enable efficient protocols for extracting information from correlated ab initio electronic systems encoded on quantum devices. By proposing the use of a correlation energy…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
We have revisited Cooper's one pair problem of calculating the binding energy for two electrons, experiencing an attractive interaction near the Fermi surface, in case of quasi one dimensional lattice system. Though it is a generalized…
On the basis of the Kubo formula we evaluated the optical conductivity of a graphene sheet. The full behavior of frequency as well as temperature dependence of the optical conductivity is presented. We show that the anisotropy of…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
When speaking about molecular electronics, the obvious question which occurs is how does one study it theoretically. The simplest theoretical model suitable for application in molecular electronics is the two dimensional Hubbard model. The…
The bound electron-hole pairs known as excitons govern the optical properties of insulating solids. While their behavior in equilibrium is well-understood theoretically, the nonequilibrium regime at high excitation densities-where phenomena…
Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation of electronically excited states in complex molecular…