2.5k citations
- Lawrence Berkeley National LaboratoryUS117 papers
- University of California, BerkeleyUS66 papers
- California Institute of TechnologyUS18 papers
- University of OxfordGB18 papers
- University of Rome Tor VergataIT18 papers
- University of California, DavisUS17 papers
- University of TorontoCA17 papers
- Jet Propulsion LaboratoryUS16 papers
- Sapienza University of RomeIT16 papers
- National Research CouncilLK14 papers
- Space Sciences LaboratoryUS14 papers
- Queen Mary University of LondonGB12 papers
8 papers · 1 filter
Mic-hackathon 2024: Hackathon on Machine Learning for Electron and Scanning Probe Microscopy
Utkarsh Pratiush, Austin Houston, Kamyar Barakati +70
Microscopy is a primary source of information on materials structure and functionality at nanometer and atomic scales. The data generated is often well-structured, enriched with me…
Fully relativistic /Bethe-Salpeter calculations in BerkeleyGW: implementation, symmetries, benchmarking, and performance
Bradford A. Barker, Jack Deslippe, Johannes Lischner +5
Computing the quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating c…
The Open Catalyst 2020 (OC20) Dataset and Community Challenges
Lowik Chanussot, Abhishek Das, Siddharth Goyal +14
Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer produc…
Reproducibility in Calculations for Solids
Tonatiuh Rangel, Mauro Del Ben, Daniele Varsano +13
Ab initio many-body perturbation theory within the approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids.…
Effects of self-consistency and plasmon-pole models on GW calculations for closed-shell molecules
Johannes Lischner, Sahar Sharifzadeh, Jack Deslippe +2
We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency (FF-$G…
Tuning many-body interactions in graphene: The effects of doping on excitons and carrier lifetimes
Kin Fai Mak, Felipe H. da Jornada, Keliang He +6
The optical properties of graphene are strongly affected by electron-electron (e-e) and electron-hole (e-h) interactions. Here we tune these many-body interactions through varying…