2 papers
math-ph2026
Reduced Density Matrix Functional Theory And A Reduced Formulation Of Density Functional Theory
HÃ¥kon R. Fredheim, Simen Kvaal
A mathematical framework for reduced density matrix functional theory (RDMFT) is proposed. The work is inspired by and generalizes the work by E.H.~Lieb [E.H. Lieb, Int. J. Quant.…
physics.chem-ph2024
The time-dependent bivariational principle: Theoretical foundation for real-time propagation methods of coupled-cluster type
Simen Kvaal, Håkon Richard Fredheim, Mads Greisen Højlund +1
Real-time propagation methods for chemistry and physics are invariably formulated using variational techniques. The time-dependent bivariational principle (TD-BIVP) is known to be…