101 citations · 157 across the 5 of their papers we have counts for
5 papers
Multiconfigurational quantum chemistry: The CASPT2 method
Stefano Battaglia, Ignacio Fdez. Galván, Roland Lindh
This chapter presents the theory behind the CASPT2 method and its adaptation to a multi-state formalism. The chapter starts with an introduction of the theory of the CASPT2 method…
Machine Learning Wavefunction
Stefano Battaglia
This chapter introduces the main ideas and the most important methods for representing the electronic wavefunction through machine learning models. The wavefunction of a N-electron…
Extended dynamically weighted CASPT2: the best of two worlds
Stefano Battaglia, Roland Lindh
We introduce a new variant of the complete active space second-order perturbation theory (CASPT2) method that performs similarly to multistate CASPT2 (MS-CASPT2) in regions of the…
A simple position operator for periodic systems
Emilia Aragao Valença, Diego Moreno, Stefano Battaglia +5
We present a position operator that is compatible with periodic boundary conditions (PBC). It is a one-body operator that can be applied in calculations of correlated materials by…
An efficient relativistic density-matrix renormalization group implementation in a matrix-product formulation
Stefano Battaglia, Sebastian Keller, Stefan Knecht
We present an implementation of the relativistic quantum-chemical density matrix renormalization group (DMRG) approach based on a matrix-product formalism. Our approach allows us t…