ABINIT: Overview and focus on selected capabilities

• Atomate2: modular workflows for materials science

  2025 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

  43

  citations
• Chemical Concepts in Solids

  2024 other Chemistry Inorganic Chemistry and Materials Open access

  1

  citations
• Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR *

  2023 Electronic Structure article Physics and Astronomy Advanced Chemical Physics Studies Open access

  9

  citations
• Embedded Localized Molecular-Orbital Representations for Periodic Wave Functions

  2023 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies

  10

  citations
• Numerical stability and efficiency of response property calculations in density functional theory

  2023 Letters in Mathematical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  6

  citations
• First-principles Phonon Calculations with Phonopy and Phono3py

  2022 Journal of the Physical Society of Japan article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 1 patent

  1,840

  citations
• Chemical bonding with plane waves

  2022 Elsevier eBooks book-chapter Physics and Astronomy Advanced Chemical Physics Studies

  9

  citations
• Common workflows for computing material properties using different quantum engines

  2021 npj Computational Materials article Materials Science Machine Learning in Materials Science Open access

  40

  citations

8 results