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 …
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 …
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 …
L Kronik, S Kümmel - Advanced Materials, 2018 - Wiley Online Library
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 …
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 …
Modern functional materials consist of large molecular building blocks with significant chemical complexity which limits spectroscopic property prediction with accurate first …
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 …
L Kronik, JB Neaton - Annual review of physical chemistry, 2016 - annualreviews.org
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 …
We introduce a maximally localized Wannier function representation of Bloch excitons, two- particle correlated electron-hole excitations, in crystalline solids, where the excitons are …