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KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory
Roman Remme, Tobias Kaczun, Maximilian Scheurer +2
Orbital-free density functional theory (OF-DFT) holds the promise to compute ground state molecular properties at minimal cost. However, it has been held back by our inability to c…
Magnetic circular dichroism within the Algebraic Diagrammatic Construction scheme of the polarisation propagator up to third order
Daniil A. Fedotov, Mikael Scott, Maximilian Scheurer +3
We present an implementation of the B term of Magnetic Circular Dichroism within the Algebraic Diagrammatic Construction (ADC) scheme of the polarization propagator and its Interme…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…