The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …
predicting electronic excitations in chemical compounds and materials. In the realm of …
Roadmap on machine learning in electronic structure
In recent years, we have been witnessing a paradigm shift in computational materials
science. In fact, traditional methods, mostly developed in the second half of the XXth century …
science. In fact, traditional methods, mostly developed in the second half of the XXth century …
Quantitative structural determination of active sites from in situ and operando XANES spectra: From standard ab initio simulations to chemometric and machine …
In the last decade the appearance of progressively more sophisticated codes, together with
the increased computational capabilities, has made XANES a spectroscopic technique able …
the increased computational capabilities, has made XANES a spectroscopic technique able …
Representing individual electronic states for machine learning GW band structures of 2D materials
NR Knøsgaard, KS Thygesen - Nature Communications, 2022 - nature.com
Choosing optimal representation methods of atomic and electronic structures is essential
when machine learning properties of materials. We address the problem of representing …
when machine learning properties of materials. We address the problem of representing …
[HTML][HTML] Roadmap on electronic structure codes in the exascale era
Electronic structure calculations have been instrumental in providing many important
insights into a range of physical and chemical properties of various molecular and solid …
insights into a range of physical and chemical properties of various molecular and solid …
Bethe–Salpeter equation for absorption and scattering spectroscopy: implementation in the exciting code
Abstract The Bethe–Salpeter equation for the electron–hole correlation function is the state-
of-the-art formalism for optical and core spectroscopy in condensed matter. Solutions of this …
of-the-art formalism for optical and core spectroscopy in condensed matter. Solutions of this …
In and Out-of-Equilibrium Ab Initio Theory of Electrons and Phonons
In this work, we lay down the ab initio many-body quantum theory of electrons and phonons
in equilibrium as well as in steady-state or time-varying settings. Our focus is on the …
in equilibrium as well as in steady-state or time-varying settings. Our focus is on the …
Critical assessment of G0W0 calculations for 2D materials: the example of monolayer MoS2
R Rodrigues Pela, C Vona, S Lubeck, B Alex… - npj Computational …, 2024 - nature.com
Abstract Two-dimensional (2D) materials combine many fascinating properties that make
them more interesting than their three-dimensional counterparts for a variety of applications …
them more interesting than their three-dimensional counterparts for a variety of applications …
Electronic structure of cesium-based photocathode materials from density functional theory: performance of PBE, SCAN, and HSE06 functionals
HD Saßnick, C Cocchi - Electronic Structure, 2021 - iopscience.iop.org
The development of novel materials for vacuum electron sources in particle accelerators is
an active field of research that can greatly benefit from the results of ab initio calculations for …
an active field of research that can greatly benefit from the results of ab initio calculations for …
Electronic and optical properties of core–shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ, HSE06, G 0 W 0 and BSE methods
Currently, self-induced InAlN core–shell nanorods enjoy an advanced stage of accumulation
of experimental data from their growth and characterization as well as a comprehensive …
of experimental data from their growth and characterization as well as a comprehensive …