4 papers
Don't Get Your Kroneckers in a Twist: Gaussian Processes on High-Dimensional Incomplete Grids
Mads Greisen Højlund, August Smart Lykke-Møller, Henry Moss +1
We introduce CUTS-GPR, a new method for performing numerically exact Gaussian process regression (GPR) in high-dimensional settings. The key component of CUTS-GPR is an extremely f…
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…
A bivariational, stable and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets
Mads Greisen Højlund, Ove Christiansen
We propose a new formulation of time-dependent coupled cluster with adaptive basis functions and division of the one-particle space into active and secondary subspaces. The formali…
Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem
Mads Greisen Højlund, Alberto Zoccante, Ove Christiansen
We derive equations of motion for bivariational wave functions with orthogonal adaptive basis sets and specialize the formalism to the coupled cluster ansatz. The equations are rel…