Related papers: Transferability of self-energy correction in tight…

Semi-Empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper an…

We present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping the description of the environment at a lower cost. We…

In this letter we present a real space density functional theory (DFT) localized basis set semi-empirical pseudopotential (SEP) approach. The method is applied to iron and magnesium oxide, where bulk SEP and local spin density approximation…

We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the $GW$ approximation, which does not add computational overhead. An element-specific…

We study the effect of semicore states on the self-energy corrections and electronic energy gaps of silicon, germanium and GaAs. Self-energy effects are computed within the GW approach, and electronic states are expanded in a plane-wave…

We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…

We show that the results of photoemission and inverse photoemission experiments on bulk copper can be quantitatively described within band-structure theory, with no evidence of effects beyond the single-quasiparticle approximation. The well…

Self-energy corrections to the energy levels of bound electrons are calculated in the framework of path integrals. We arrive at the full fermion propagator, using methods of functional integrals, in the form of Schwinger-Dyson equation…

The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS…

We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…

In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…

We propose to expand the territory of density functional theory to strongly correlated electrons by reformulating the Kohn-Sham scheme in the representation of fractionalized particles. We call it the ``KS* scheme.'' Using inhomogeneous…

We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…

We develop a new theoretical scheme for charge transport and thermoelectric response in two-dimensional disordered systems exhibiting crossover from weak localization (WL) to strong localization (SL). The scheme is based on the scaling…

The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are…

Reconciliation is an essential procedure for continuous-variable quantum key distribution (CV-QKD). As the most commonly used reconciliation protocol in short-distance CV-QKD, the slice error correction (SEC) allows a system to distill more…

Within a fully relativistic framework, the one-loop self-energy correction for a bound electron is derived and extended to incorporate the effects of external thermal radiation. In a series of previous works, it was shown that in quantum…

Using the Kohn-Sham (KS) inversion method of Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert densities from variational and diffusion quantum Monte Carlo (QMC) calculations to obtain benchmark QMC-KS potentials for a…

We present a theoretical framework and implementation details for self-energy embedding theory (SEET) with the GW approximation for the treatment of weakly correlated degrees of freedom and configuration interactions solver for handing the…

Although selected configuration interaction (SCI) algorithms can tackle much larger Hilbert spaces than the conventional full CI (FCI) method, the scaling of their computational cost with respect to the system size remains inherently…