[HTML][HTML] 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 …
Charge transport in molecular materials: An assessment of computational methods
The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …
on electronic properties of organic molecular solids. In particular, with respect to a …
The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges
We review the many-body Green's function Bethe–Salpeter equation (BSE) formalism that is
rapidly gaining importance for the study of the optical properties of molecular organic …
rapidly gaining importance for the study of the optical properties of molecular organic …
Next-generation nonlocal van der Waals density functional
D Chakraborty, K Berland… - Journal of Chemical …, 2020 - ACS Publications
The fundamental ideas for a nonlocal density functional theory—capable of reliably
capturing van der Waals interactions—were already conceived in the 1990s. In 2004, a …
capturing van der Waals interactions—were already conceived in the 1990s. In 2004, a …
Dielectric screening meets optimally tuned density functionals
A short overview of recent attempts at merging two independently developed methods is
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
Elastic properties of bulk and low-dimensional materials using van der Waals density functional
In this work we present a high-throughput first-principles study of elastic properties of bulk
and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends …
and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends …
[HTML][HTML] Physically inspired deep learning of molecular excitations and photoemission spectra
J Westermayr, RJ Maurer - Chemical Science, 2021 - pubs.rsc.org
Modern functional materials consist of large molecular building blocks with significant
chemical complexity which limits spectroscopic property prediction with accurate first …
chemical complexity which limits spectroscopic property prediction with accurate first …
GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes
We present an implementation of G 0 W 0 and eigenvalue-self-consistent GW (ev GW) in the
Gaussian and plane waves scheme for molecules. We calculate the correlation self-energy …
Gaussian and plane waves scheme for molecules. We calculate the correlation self-energy …
Excited-state properties of molecular solids from first principles
Molecular solids have attracted attention recently in the context of organic (opto) electronics.
These materials exhibit unique charge carrier generation and transport phenomena that are …
These materials exhibit unique charge carrier generation and transport phenomena that are …
Maximally localized exciton Wannier functions for solids
We introduce a maximally localized Wannier function representation of Bloch excitons, two-
particle correlated electron-hole excitations, in crystalline solids, where the excitons are …
particle correlated electron-hole excitations, in crystalline solids, where the excitons are …