Blar i forfatter Doktorgradsavhandlinger (NT-fak) "Bjørgve, Magnar"
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Unleashing the VAMPyR. A Python Journey into the Realm of Multiwavelets and Quantum Chemisty
Bjørgve, Magnar (Doctoral thesis; Doktorgradsavhandling, 2024-04-04)This thesis presents VAMPyR, an advancement in quantum chemistry that significantly mitigates the challenges inherent in high-precision computational methods. By providing a Python interface to the multiwavelet-based functionalities of MRCPP, VAMPyR enables a more intuitive, accessible, and efficient approach to quantum chemical calculations, reducing the complexity traditionally encountered with ...