101 citations · 309 across the 10 of their papers we have counts for
9 papers · 1 filter
Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions
Einar Aurbakken, Benedicte Sverdrup Ofstad, Håkon Emil Kristiansen +5
Based on the work done by an electromagnetic field on an atomic or molecular electronic system, a general gauge invariant formulation of transient absorption spectroscopy is presen…
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…
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…
Implementation of the exact semi-classical light-matter interaction - the easy way
Lasse Kragh Sørensen, Emil Kieri, Shruti Srivastav +2
We present an analytical and numerical solution of the calculation of the transition moments for the exact semi-classical light-matter interaction for wavefunctions expanded in a G…
Automatic differentiation in quantum chemistry with an application to fully variational Hartree-Fock
Teresa Tamayo-Mendoza, Christoph Kreisbeck, Roland Lindh +1
Automatic Differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, wit…
Analytic Gradients for Complete Active Space Pair-Density Functional Theory
Andrew M. Sand, Chad. E. Hoyer, Kamal Sharkas +4
Analytic gradient routines are a desirable feature for quantum mechanical methods, allowing for efficient determination of equilibrium and transition state structures and several o…