83 citations · 83 across the 2 of their papers we have counts for
10 papers
Relativistic reduced density matrix functional theory
M. Rodríguez-Mayorga, K. J. H. Giesbertz, L. Visscher
As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quant…
GW100: A Slater Type Orbital Perspective
Arno Förster, Lucas Visscher
We calculate complete basis set (CBS) limit extrapolated ionization potentials (IP) and electron affinities (EA) with Slater Type Basis sets for the molecules in the GW100 database…
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…
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.…
Calculating energy derivatives for quantum chemistry on a quantum computer
T. E. O'Brien, B. Senjean, R. Sagastizabal +5
Modeling chemical reactions and complicated molecular systems has been proposed as the `killer application' of a future quantum computer. Accurate calculations of derivatives of mo…