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A symmetry-preserving and transferable representation for learning the Kohn-Sham density matrix
Liwei Zhang, Patrizia Mazzeo, Michele Nottoli +3
The Kohn-Sham (KS) density matrix is one of the most essential properties in KS density functional theory (DFT), from which many other physical properties of interest can be derive…
Theoretical study of the influence of the photosynthetic membrane on B800-B850 energy transfer within the peripheral light-harvesting complex LH2
Chawntell Kulkarni, Hallmann Óskar Gestsson, Lorenzo Cupellini +2
Photosynthetic organisms rely on a network of light-harvesting protein-pigment complexes to efficiently absorb sunlight and transfer excitation energy to reaction center proteins f…
The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
Mattia Bondanza, Tommaso Nottoli, Michele Nottoli +3
We present a new library designed to provide a simple and straightforward way to implement QM/AMOEBA and other polarizable QM/MM methods based on induced point dipoles. The library…
Electronic excited states from physically-constrained machine learning
Edoardo Cignoni, Divya Suman, Jigyasa Nigam +3
Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be…