ArticleFrontiers in chemistry2021
Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules.
Article in Frontiers in chemistry, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed.
- Transfer learning of GW Bethe-Salpeter equation excitation energies.Chemical science · 2026Article
- qsGW quasiparticle and GW-BSE excitation energies of 133,885 molecules.Scientific data · 2026Article
- GW Approximation Coupled with Classical Fluctuating Charges and Dipoles.Journal of chemical theory and computation · 2026Article
- Numerical Integration of Slater Basis Functions Over Prolate Spheroidal Grids.Journal of computational chemistry · 2026Article
- Beyond Quasi-Particle Self-ConsistentJournal of chemical theory and computation · 2025Article
- Quantum-Quantum and Quantum-Quantum-Classical Schemes for Near-Gap Excitations with Projection-Based-EmbeddedJournal of chemical theory and computation · 2024Article
- Reference Energies for Valence Ionizations and Satellite Transitions.Journal of chemical theory and computation · 2024Article
- Computational Discovery of Intermolecular Singlet Fission Materials Using Many-Body Perturbation Theory.The journal of physical chemistry. C, Nanomaterials and interfaces · 2024Review
- Two-ComponentJournal of chemical theory and computation · 2023Article
- Accelerating Core-LevelJournal of chemical theory and computation · 2023Article
- A Similarity Renormalization Group Approach to Green's Function Methods.Journal of chemical theory and computation · 2023Article
- Benchmark ofJournal of chemical theory and computation · 2022Article
- Quasiparticle Self-ConsistentJournal of chemical theory and computation · 2022Article
- Automated assessment of redox potentials for dyes in dye-sensitized photoelectrochemical cells.Physical chemistry chemical physics : PCCP · 2021Article
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2 authors.
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Abstract
Low-order scaling GW implementations for molecules are usually restricted to approximations with diagonal self-energy. Here, we present an all-electron implementation of quasiparticle self-consistent GW for molecular systems. We use an efficient algorithm for the evaluation of the self-energy in imaginary time, from which a static non-local exchange-correlation potential is calculated via analytical continuation. By using a direct inversion of iterative subspace method, fast and stable convergence is achieved for almost all molecules in the GW100 database. Exceptions are systems which are associated with a breakdown of the single quasiparticle picture in the valence region. The implementation is proven to be starting point independent and good agreement of QP energies with other codes is observed. We demonstrate the computational efficiency of the new implementation by calculating the quasiparticle spectrum of a DNA oligomer with 1,220 electrons using a basis of 6,300 atomic orbitals in less than 4 days on a single compute node with 16 cores. We use then our implementation to study the dependence of quasiparticle energies of DNA oligomers consisting of adenine-thymine pairs on the oligomer size. The first ionization potential in vacuum decreases by nearly 1 electron volt and the electron affinity increases by 0.4 eV going from the smallest to the largest considered oligomer. This shows that the DNA environment stabilizes the hole/electron resulting from photoexcitation/photoattachment. Upon inclusion of the aqueous environment
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