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cond-mat.mtrl-sci2026
VASP Plugins: Linking the Vienna ab-initio Simulation Package with Python
Sudarshan Vijay, Martijn Marsman, Georg Kresse +1
Implementing novel features and experimental algorithms into widely adopted density functional theory (DFT) codes is frequently hindered by complex legacy architectures and the use…
physics.comp-ph2026
Auxiliary field quantum Monte Carlo at the basis set limit: application to lattice constants
Moritz Humer, Martin Schlipf, Zoran Sukurma +2
We present a plane-wave (PW) implementation of the auxiliary-field quantum Monte Carlo (AFQMC) method within the projector augmented-wave (PAW) formalism in the Vienna ab initio Si…