ArticleJournal of chemical theory and computation2023
koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed.
- Benchmarking the Plasmon-Pole and Multipole Approximations in the Yambo Code Using the GW100 Data Set.Journal of chemical theory and computation · 2026Article
- Ab Initio Calculation of Energy Gap and Optical Gap of Organic Semiconductors PTCDA and PDI.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- A Method for the Analysis of the Symmetry of Excited States from GW-BSE.International journal of molecular sciences · 2026Article
- Carrier mobilities and electron-phonon interactions beyond DFT.npj computational materials · 2026Article
- A DFT study for volatile gas adsorption of surface modifications of carbon based fullerenes through mono doping and co doping.Scientific reports · 2025Article
- Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals.npj computational materials · 2025Article
- Nonempirical Prediction of the Length-Dependent Ionization Potential in Molecular Chains.Journal of chemical theory and computation · 2024Article
- Orbital-Resolved DFTJournal of chemical theory and computation · 2024Article
- Predicting electronic screening for fast Koopmans spectral functional calculations.npj computational materials · 2024Article
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Authors and funding
8 authors.
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Abstract
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity condition to the entire electronic manifold, ensuring that orbital energies match the corresponding electron removal/addition energy differences (in contrast to semilocal DFT, where a mismatch between the two lies at the heart of the band gap problem and, more generally, the unreliability of Kohn-Sham orbital energies). This strategy has proven to be very powerful, yielding molecular orbital energies and solid-state band structures with comparable accuracy to many-body perturbation theory but at greatly reduced computational cost while preserving a functional formulation. This paper reviews the theory of Koopmans functionals, discusses the algorithms necessary for their implementation, and introduces koopmans, an open-source package that contains all of the code and workflows needed to perform Koopmans functional calculations and obtain reliable spectral properties of molecules and materials.
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