Related papers: Ab Initio Bethe-Salpeter Equation Approach to Neut…
Many-body effects are known to play a crucial role in the electronic and optical properties of solids and nano-structures. Nevertheless the majority of theoretical and numerical approaches able to capture the influence of Coulomb…
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…
Optical properties of materials related to light absorption and scattering are explained by the excitation of electrons. The Bethe-Salpeter equation is the state-of-the-art approach to describe these processes from first principles (ab…
Recently the authors used the Kadanoff-Baym non-equilibrium Green's function formalism to derive kinetic equation for the non-condensate atoms, in conjunction with a consistent generalization of the Gross-Pitaevskii equation for the Bose…
Here, we build on the works of Scuseria (et al.) http://dx.doi.org/10.1063/1.3043729 and Berkelbach https://doi.org/10.1063/1.5032314 to show connections between the Bethe-Salpeter equation (BSE) formalism combined with the $GW$…
Semiconductor Bloch equations, which microscopically describe the dynamics of a Coulomb interacting, spin-unpolarized electron-hole plasma, can be solved in two limits: the coherent and the quasi-equilibrium regime. These equations have…
The self-consistent GW{\Gamma} method satisfies the Ward-Takahashi identity (i.e., the gauge invariance or the local charge continuity) for arbitrary energy ($\omega$) and momentum ($\bf q$) transfers. Its self-consistent first-principles…
We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency $G_0W_0$ (FF-$G_0W_0$) method with density functional theory (DFT-PBE) used…
Excitonic effects due to electron-hole coupling play a fundamental role in renormalising energy levels in dye sensitised and organic solar cells determining the driving force for electron extraction. We show that first-principles…
$GW$ is an accurate method for computing electron addition and removal energies of molecules and solids. In a conventional $GW$ implementation, however, its computational cost is $O(N^4)$ in the system size $N$, which prohibits its…
Beta decay is a fundamental process that governs nuclear stability and serves as a sensitive probe of the weak interaction and possible physics beyond the Standard Model of particle physics. However, precise measurements of complete $\beta$…
We present a real-time propagation method for computing linear and nonlinear optical properties of molecules based on the Bethe-Salpeter equation. The method follows the time evolution of the one-particle density matrix under an external…
An atomic Bose-Einstein condensate (BEC) is often described as a macroscopic object which can be approximated by a coherent state. This, on the surface, would appear to indicate that its behavior should be close to being classical. In this…
Two state-of-the-art computational approaches: quantum Monte Carlo (QMC), based on accurate total energies, and GW with exciton effects (GW-BSE), based on perturbation theory are employed to calculate ionization potentials, electron…
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…
We investigate the basic quantum mechanical processes behind non-proportional response of scintillators to incident radiation responsible for reduced resolution. For this purpose, we conduct a comparative first principles study of…
The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable response of electronic structure to the field, especially…
The achievement of Bose-Einstein condensation (BEC) in ultracold vapors of alkali atoms has given enormous impulse to the theoretical and experimental study of dilute atomic gases in condensed quantum states inside magnetic traps and…
We propose a preconditioned nonlinear conjugate gradient method coupled with a spectral spatial dis-cretization scheme for computing the ground states (GS) of rotating Bose-Einstein condensates (BEC), modeled by the Gross-Pitaevskii…
The dispersion relations for nucleon-nucleon (NN) T-matrix in the framework of Bethe-Salpeter equation for two spin one-half particle system and with separable kernel of interaction are considered in the paper. The developed expressions are…