463 citations · 2.3k across the 58 of their papers we have counts for
22 papers · 1 filter
Native implementation of the machine-learned Skala exchange-correlation functional in CP2K: Unified one-centre reconstruction for molecular and condensed-phase calculations
Johann Pototschnig, Franz Pöschel, Jürg Hutter +1
We implement the machine-learned Skala exchange-correlation (XC) functional natively in CP2K using its Gaussian and plane-wave (GPW) and Gaussian and augmented-plane-wave (GAPW) me…
Electronic-Entropy-Driven Phase Transitions in Compressed Iron Oxides
S. Azadi, S. M. Vinko, C. Crepisson +3
Electronic entropy is usually treated as a secondary correction to structural stability, but under strong electronic excitation it can become a primary thermodynamic driving force.…
MANDALA: An E(3)-Equivariant Graph Neural Network Framework for Learning Electronic-Structure Operators with Observable Guidance
Bartosz Brzoza, Wiktoria Szopa, Zakaria Elabid +5
Electronic-structure calculations based on Kohn-Sham density functional theory remain indispensable in computational materials science and chemistry. Their computational cost, howe…
Capturing Nuclear Quantum Effects in Hydrogen Diffusion through MoS2 via Machine-Learning-Enhanced Path-Integral Simulations
Ismail Eren, Ege Yigit Erbil, Maria-Judith Caisachana-Lozada +3
Hydrogen transport through layered two-dimensional (2D) materials is central to technologies such as hydrogen storage, fuel cells, and isotope separation. Among these materials, Mo…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…