699 citations
- Centre National de la Recherche ScientifiqueFR2 papers
- Laboratoire de Physique des Lasers, Atomes et MoléculesFR2 papers
- Université de LilleFR2 papers
- University of GroningenNL2 papers
- Vrije Universiteit AmsterdamNL2 papers
- Aalto UniversityFI1 paper
- Aarhus UniversityDK1 paper
- AcrobatiqUS1 paper
- Advanced Micro Devices (United States)US1 paper
- Ames National LaboratoryUS1 paper
- Argonne National LaboratoryUS1 paper
- Australian National UniversityAU1 paper
6 papers
Relativistic quintuple-zeta basis sets for the p block
Marten L. Reitsma, Eifion H. Prinsen, Johan D. Polet +2
Relativistic quintuple-zeta basis sets for the p elements are presented. The basis sets for the occupied spinors were optimized at the Dirac-Coulomb self-consistent field (SCF) lev…
Relativistic quintuple-zeta basis sets for the s block
Marten L. Reitsma, Eifion H. Prinsen, Johan D. Polet +2
Relativistic basis sets of quintuple-zeta quality are presented for the s-block elements. The basis sets include SCF exponents for the occupied spinors and for the np shell (the la…
Quantum Dynamical Hamiltonian Monte Carlo
Owen Lockwood, Peter Weiss, Filip Aronshtein +1
One of the open challenges in quantum computing is to find meaningful and practical methods to leverage quantum computation to accelerate classical machine learning workflows. A ub…
Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations
Johann V. Pototschnig, Kenneth G. Dyall, Lucas Visscher +1
We report an investigation of the low-lying excited states of the YbF molecule--a candidate molecule for experimental measurements of the electron electric dipole moment--with 2-co…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
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…