463 citations · 2.3k across the 58 of their papers we have counts for
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From Bellissard's gap labeling to atomistic quasiperiodic bilayers
Thomas D. Kühne, Vladislav Efremkin, Emil Prodan
Bellissard's framework uses covariant observables to describe aperiodic solids. We examine how butterfly-like spectra in twisted bilayers can be related to bulk gap labels and topo…
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.…
Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC
Franz Pöschel, Johann Pototschnig, Frederick Stein +6
Machine-learned exchange--correlation (XC) functionals offer a route to improve Kohn--Sham density-functional theory without incurring the cost of explicitly correlated electronic-…
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty +39
One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including…
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…