Related papers: Better Band Gaps with Asymptotically Corrected Loc…
We study the transport properties of two electrons in a quasi one-dimensional disordered wire. The electrons are subject to both, a disorder potential and a short range two-body interaction. Using the approach developed by Iida et al. […
Density functional theory offers accurate structure prediction at acceptable computational cost, but commonly used approximations suffer from delocalization error; this results in inaccurate predictions of quantities such as energy band…
It is recently noted that in certain centrosymmetric compounds, spin-orbit interaction couples each local sector that lacks inversion symmetry and thus leads to visible spin polarization effects in the real space, dubbed as 'hidden spin…
We study the correlated electronic structure of single-layer iridates based on structurally-undistorted Ba$_2$IrO$_4$. Starting from the first-principles band structure, the interplay between local Coulomb interactions and spin-orbit…
Spin defects in van der Waals materials offer a promising platform for advancing quantum technologies. Here, we propose and demonstrate a powerful technique based on isotope engineering of host materials to significantly enhance the…
Motivated by current interest in strongly correlated quasi-one-dimensional (1D) Luttinger liquids subject to axial confinement, we present a novel density-functional study of few-electron systems confined by power-low external potentials…
The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…
The hyperfine structure (HFS) of a bound electron is modified by the self-interaction of the electron with its own radiation field. This effect is known as the self-energy correction. In this work, we discuss the evaluation of higher-order…
We follow the evolution of the Ionization Potential (IP) for the paradigmatic quasi-one-dimensional trans-acetylene family of conjugated molecules, from short to long oligomers and to the infinite polymer trans-poly-acetylene (TPA). Our…
We determine the relative ionization of deuterium and hydrogen in low metallicity damped Lyman-alpha (DLA) and sub-DLA systems using a detailed suite of photoionization simulations. We model metal-poor DLAs as clouds of gas in pressure…
For more than three decades, nearly free electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approximation to density-functional theory (DFT) than indicated by…
Modeling the response of material and chemical systems to electric fields remains a longstanding challenge. Machine learning interatomic potentials (MLIPs) offer an efficient and scalable alternative to quantum mechanical methods but do not…
CSP is gaining clinical significance owing to its ability to restore a physiological activation sequence in the ventricles. While His bundle pacing (HBP) producing the most physiological activation is preferable, due to implant…
We present a new method for minimizing the effects of radiative depolarization in electron storage rings by use of a minimal number of special vertical orbit bumps. The bumps can be used to minimize the effects of radiative depolarization…
Calculations in Kohn-Sham density functional theory crucially rely on high-quality approximations for the exchange-correlation (xc) functional. Standard local and semi-local approximations fail to predict the ionization potential (IP) and…
For revDSD double hybrids, the G\"orling-Levy second-order perturbation theory component is an Achilles' Heel when applied to systems with significant near-degeneracy ("static") correlation. We have explored its replacement by the direct…
We present an accurate, first-principles study of the electronic structure and absorption spectrum of bulk copper within Density Functional Theory in the Local Density Approximation (DFT-LDA), including the study of intraband transitions.…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)]. We use this potential…
We propose a computational scheme for materials where standard Local Density Approximation (LDA) fails to produce a satisfactory description of excitation energies. The method uses Slater's "transition state" approximation and Wannier…