Related papers: Efficient $GW$ band structure calculations using G…
In this work, we present a quantum algorithm for ground-state energy calculations of periodic solids on error-corrected quantum computers. The algorithm is based on the sparse qubitization approach in second quantization and developed for…
Band structure is a cornerstone to understand electronic properties of materials. Accurate band structure calculations using a high-level quantum-chemistry theory can be computationally very expensive. It is promising to speed up such…
The non-resonant tunneling regime for charge transfer across nanojunctions is critically dependent on the so-called \beta{} parameter, governing the exponential decay of the current as the length of the junction increases. For periodic…
Charge density waves (CDWs) in transition metal dichalcogenides are the subject of growing scientific interest due to their rich interplay with exotic phases of matter and their potential technological applications. Here, using density…
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…
The GW method is a many-body approach capable of providing quasiparticle bands for realistic systems spanning physics, chemistry, and materials science. Despite its power, GW is not routinely applied to large complex materials due to its…
We present a systematic study of the variables affecting the electronic and optical properties of two-dimensional(2D) crystals within \textit{ab initio} GW and GW plus Bethe Salpeter Equation (GW-BSE) calculations. As a prototypical 2D…
We present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method…
The electronic band structure of SrTiO$_3$ is investigated in the all-electron QS$GW$ approximation. Unlike previous pseudopotential based QS$GW$ or single-shot $G_0W_0$ calculations, the gap is found to be significantly overestimated…
We study the conduction band spin splitting that arises in transition metal dichalcogenide (TMD) semiconductor monolayers such as MoS$_2$, MoSe$_2$, WS$_2$ and WSe$_2$ due to the combination of spin-orbit coupling and lack of inversion…
The idea of combining different two-dimensional (2D) crystals in van der Waals heterostructures (vdWHs) has led to a new paradigm for band structure engineering with atomic precision. Due to the weak interlayer couplings, the band…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input…
We develop an open-source python workflow package, $py$GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a many body perturbation theory based approach to explore the…
This paper presents a three-dimensional (3-D) and spatio-temporal dependent nonlinear wave model to explain the generation of pulsed Gaussian Second Harmonic Waves (SHW). We solve numerically three coupled equations describing the type II…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) approximation is employed to significantly reduce the…
We report results from an efficient, robust, ab-initio method for self-consistent calculations of electronic and structural properties of Ge. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential…
Parameter estimation (PE) for compact binary coalescence (CBC) events observed by gravitational wave (GW) laser interferometers is a core task in GW astrophysics. We present a method to compute the posterior distribution efficiently without…
Understanding quasiparticle band structures of transition metal dichalcogenides (TMDs) is critical for technological advances of these materials for atomic layer electronics and photonics. Although theoretical calculations to date have…