Related papers: Efficient $GW$ band structure calculations using G…
Full-potential electronic structure calculations for periodic systems retain the Coulomb singularity at the nuclei, which induces cusp behavior of the orbitals near the nuclei while leaving the interstitial region smooth. This multiscale…
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration, and do not require the explicit evaluation of virtual electronic…
We report a successful combination of magnetic force linear response theory with quasiparticle self-consistent GW method. The self-consistently determined wavefunctions and eigenvalues can just be used for the conventional magnetic force…
The ab initio $GW$ method is considered as the most accurate approach for calculating the band gaps of semiconductors and insulators. Yet its application to transition metal oxides (TMOs) has been hindered by the failure of traditional…
Low-dimensional electron systems, as realized naturally in graphene or created artificially at the interfaces of heterostructures, exhibit a variety of fascinating quantum phenomena with great prospects for future applications. Once…
We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…
The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
The QS$GW$ method is used to study the electronic band structure, optical dielectric function, and exchange interactions in chalcopyrite, $I\bar{4}2d$, structure MnGeP$_2$. The material is found to be an antiferromagnetic semiconductor with…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Quasi-particle self-consistent $GW$ calculations are presented for the band structures of LiGaO2 and NaGaO2 in the orthorhombic $Pna2_1$ tetrahedrally coordinated crystal structures. Symmetry labeling of the bands near the gap is carried…
A precise understanding of mechanisms governing the dynamics of electrons in atoms and molecules subjected to intense laser fields has a key importance for the description of attosecond processes such as the high-harmonic generation and…
Wireless power transfer (WPT) with coupled resonators offers a promising solution for the seamless powering of electronic devices. Interactive design approaches that visualize the magnetic field and power transfer efficiency based on system…
An efficient implementation of the self-consistent GW method in the FlapwMBPT code (https://www.bnl.gov/cmpmsd/flapwmbpt/) is presented. It features the evaluation of polarizability and self-energy which scales linearly with respect to the…
The electronic band structure of V$_2$O$_5$ is calculated using an all-electron quasiparticle self-consistent (QS) $GW$ method, including electron-hole ladder diagrams in the screening of $W$. The optical dielectric function calculated with…
We report the first quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation using plane waves and pseudopotentials. For comparison we also report the study…
This study presents a refined approach to computing the electronic structure of indium antimonide (InSb) using advanced \textit{ab initio} techniques with the In and Sb $4d^{10}$ semicore electrons included in the valence states. These…
Precise and accurate predictions of the two-dimensional (2D) material's fundamental gap are crucial for next-generation flexible electronic and photonic devices. We, therefore, evaluated the predictivity of the GW approach in its several…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…