Related papers: Accurate optical properties from first principles:…
We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials, LiF, KF, NaCl, MgO, and CaO, under electric field. Then we obtain the optical dielectric constants E(Slab) from the differences of the slopes of…
We present a theory of electronic excitation energies and optical absorption spectra which incorporates energy-level renormalization and phonon-assisted optical absorption within a unified framework. Using time-independent perturbation…
The design of novel functional materials in silico is severely hampered by the lack of robust and computationally efficient methods for describing both molecular absorbance and screening on substrates. Here we employ our hybrid…
We present a method to construct an efficient approximation to the bare exchange and screened direct interaction kernels of the Bethe-Salpeter Hamiltonian for periodic solid state systems via the interpolative separable density fitting…
We present an original strategy for the calculation of direct and inverse photo-emission spectra from first principles. The main goal is to go beyond the standard Green's function approaches, such as the $GW$ method, in order to find a good…
The angle-resolved photoemission spectroscopy, ARPES, is able to measure both the spectra and spectral weights of the quasiparticles in solids. Although it is common to interpret the band structure obtained within the…
The quasiparticle (QP) energies, which are minus of the energies required by removing or produced by adding one electron from/to the system, corresponding to the photoemission or inverse photoemission (PE/IPE) spectra, are determined…
We present a method to compute optical spectra and exciton binding energies of molecules and solids based on the solution of the Bethe-Salpeter equation (BSE) and the calculation of the screened Coulomb interaction in finite field. The…
We report the optical absorption characteristics and the photocurrent spectra for large-area molecular junctions containing different molecular structures and thicknesses. Through experimental assessment of the optical absorption of…
In this work we provide a first principles description of the electronic and optical properties of bilayers C$_3$N, with different stacking motifs AB, AB$'$ and AA$'$. Starting from quasi-particle electronic band-structures, we solve the…
A theoretical interpretation of the photoluminescence excitation spectra of self-organized polar GaN/(Al,Ga)N quantum dots is proposed. A numerical method assuming a realistic shape of the dots and including the built-in electric field…
General analytic expressions for the total absorption coefficient of strong electromagnetic waves caused by confined electrons in Infinite semi-parabolic plus Semi-inverse Squared Quantum Wells (ISPSISQW) are obtained by using the quantum…
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…
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…
The intrinsic weak and highly non-local dielectric screening of two-dimensional materials is well known to lead to high sensitivity of their optoelectronic properties to environment. Less studied theoretically is the role of free carriers…
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging…
The GW approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computationally efficient GW approach that calculates central…
The Bethe-Salpeter formalism represents the most accurate method available nowadays for computing neutral excitation energies and optical spectra of crystalline systems from first principles. Bethe-Salpeter calculations yield very good…
Accurate and efficient predictions of the quasiparticle properties of complex materials remain a major challenge due to the convergence issue and the unfavorable scaling of the computational cost with respect to the system size.…
The calculation of quasi-particle spectra based on the GW approximation is extended to systems of hundreds of atoms, thus expanding the size range of current approaches by more than one order of magnitude. This is achieved through an…