1 citations · 1 across the 2 of their papers we have counts for
4 papers
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Optical properties of defects in solids via quantum embedding with good active space orbitals
Bryan T. G. Lau, Brian Busemeyer, Timothy C. Berkelbach
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at…
Regional Embedding Enables High-Level Quantum Chemistry for Surface Science
Bryan T. G. Lau, Gerald Knizia, Timothy C. Berkelbach
Compared to common density functionals, ab initio wave function methods can provide greater reliability and accuracy, which could prove useful when modeling adsorbates or defects o…
Quantum plasmons and intraband excitons in doped nanoparticles: Failure of the Tamm-Dancoff approximation and importance of electron-hole attraction
Bryan T. G. Lau, Timothy C. Berkelbach
We use excited-state quantum chemistry techniques to investigate the intraband absorption of doped semiconductor nanoparticles as a function of doping density, nanoparticle radius,…