366 citations · 1.6k across the 31 of their papers we have counts for
6 papers · 1 filter
A state-averaged orbital-optimized hybrid quantum-classical algorithm for a democratic description of ground and excited states
Saad Yalouz, Bruno Senjean, Jakob Günther +3
In the Noisy Intermediate-Scale Quantum (NISQ) era, solving the electronic structure problem from chemistry is considered as the "killer application" for near-term quantum devices.…
Generalization of intrinsic orbitals to Kramers-paired quaternion spinors, molecular fragments and valence virtual spinors
Bruno Senjean, Souloke Sen, Michal Repisky +2
Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field appro…
Low-order Scaling by Pair Atomic Density Fitting
Arno Förster, Lucas Visscher
We derive a low-scaling algorithm for molecules, using pair atomic density fitting (PADF) and an imaginary time representation of the Green's function and describe its imp…
Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions
Matteo De Santis, Leonardo Belpassi, Christoph R. Jacob +4
Frozen Density Embedding (FDE) represents a versatile embedding scheme to describe the environmental effect on the electron dynamics in molecular systems. The extension of the gene…
Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets
Susi Lehtola, Lucas Visscher, Eberhard Engel
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem.…
The DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…