699 citations · 1.1k across the 7 of their papers we have counts for
7 papers
Chemical Design of Electronic and Magnetic Energy Scales in Tetravalent Praseodymium
Arun Ramanathan, Jensen Kaplan, Dumitru-Claudiu Sergentu +9
Lanthanides in the trivalent oxidation state are typically described using an ionic picture that leads to localized magnetic moments. The hierarchical energy scales associated with…
Valence-shell photoelectron circular dichroism of ruthenium(iii)-tris-(acetylacetonato) gas-phase enantiomers
Benoit Darquie, Nidal Saleh, Sean K. Tokunaga +7
Chiral transition-metal complexes are of interest in many fields ranging from asymmetric catalysis and molecular materials science to optoelectronic applications or fundamental phy…
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…
A nonorthogonal state-interaction approach for matrix product state wave functions
Stefan Knecht, Sebastian Keller, Jochen Autschbach +1
We present a state-interaction approach for matrix product state (MPS) wave functions in a nonorthogonal molecular orbital basis. Our approach allows us to calculate for example tr…
Curvature and frontier orbital energies in density functional theory
Tamar Stein, Jochen Autschbach, Niranjan Govind +2
Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus…
Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional
Sivan Refaely-Abramson, Sahar Sharifzadeh, Niranjan Govind +4
We present a method for obtaining outer valence quasiparticle excitation energies from a DFT-based calculation, with accuracy that is comparable to that of many-body perturbation t…