Related papers: GW100: A Slater Type Orbital Perspective
We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical…
Strontium titanate ($\mathrm{SrTiO_3, STO}$) dome-shaped superconducting transition temperature as a function of chemical potential, consistent with STO experiments, and shows that tunable s-wave and d-wave symmetries are modulated by…
Excitons, namely neutral excitations in a system of electrons arising from the electron-hole interaction, are often essential to explain optical measurements in materials. They are governed by the Bethe-Salpeter equation, which can be cast…
The equation of state (EOS) of cold dense matter is a central open problem in nuclear astrophysics. Its inference is hindered by the lack of \textit{ab initio} control above about twice nuclear saturation density, requiring extrapolation.…
I Zw 1 is the prototype narrow line quasar. We report here the results of our study of the UV emission of I Zw 1 using a high S/N (50-120) spectrum obtained with the HST FOS. The following main new results are obtained: 1. The Mg II and Al…
We calculate theoretical population ratios of the ground fine-structure levels of some atoms/ions which typically exhibit UV lines in the spectra of QSO absorbers redward the Ly-alpha forest: C0, C+, O0, Si+ and Fe+. The most reliable…
This paper presents a computer code for analyzing electroweak precision data (EWPD) in the framework of the Standard Model Effective Field Theory (SMEFT), highlights the importance of recent ATLAS and CMS precision measurements, and…
Using many-body perturbation theory within the $G_0W_0$ approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules -- benzene, thiophene, and (1,4)…
We describe a method for imposing the correct electron-nucleus (e-n) cusp in molecular orbitals expanded as a linear combination of (cuspless) Gaussian basis functions. Enforcing the e-n cusp in trial wave functions is an important asset in…
In recent years, efficient inter-atomic potentials approaching the accuracy of density functional theory (DFT) calculations have been developed using rigorous atomic descriptors satisfying strict invariances, for example, to translation,…
Incommensurate (IC) charge-order (CO) and spin density wave (SDW) order in electron doped SrMn1-xWxO3-{\delta} (x= 0.08 to 0.1875) have been studied using neutron diffraction.The study highlights the drastic effect of electron doping on the…
We perform a detailed analysis of the processes $e^+e^- \rightarrow \bar{\nu} \nu\gamma$ and $\bar{\nu}\nu\bar{q}q$ at future linear $e^+e^-$ colliders and assess their sensitivity to anomalous gauge boson couplings. We consider center of…
The wave function and binding energy for shallow donors in GaAs are calculated within the tight binding (TB) approach, for supercells containing up to two million atoms. The resulting solutions, coupled with a scaling law, allow…
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…
We formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [Phys. Rev. A 49, 2421 (1994)] that enforces the ionization potential (IP) theorem following Stein et al.…
Relativistic Hartree-Fock and random phase approximation methods for open shells are used to calculate ionization potentials and static scalar polarizabilities of eight superheavy elements with open $6d$-shell, which include Db, Sg, Bh, Hs,…
Accurately calibrated (or ``best fit'') relativistic mean-field models are used to compute the distribution of isoscalar monopole strength in 90Zr and 208Pb, and the isovector dipole strength in 208Pb using a continuum…
Recently, Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)] published a theoretical band gap for wurtzite ZnO, calculated with the non-selfconsistent GW approximation, that agreed surprisingly well with experiment while deviating strongly…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
The Born-Oppenheimer potential for the $^1\Sigma_g^+$ state of H$_2$ is obtained in the range of 0.1 -- 20 au, using analytic formulas and recursion relations for two-center two-electron integrals with exponential functions. For small…