1.2k citations
- University of MinnesotaUS41 papers
- University of Minnesota SystemUS4 papers
- Ames National LaboratoryUS2 papers
- Iowa State UniversityUS2 papers
- Keele UniversityGB2 papers
- Los Alamos National LaboratoryUS2 papers
- North Dakota State UniversityUS2 papers
- Ulsan National Institute of Science and TechnologyKR2 papers
- University of BristolGB2 papers
- University of Illinois Urbana-ChampaignUS2 papers
- University of Notre DameUS2 papers
- University of StuttgartDE2 papers
42 papers
MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies
Matthew R. Hennefarth, Younghwan Kim, Bhavnesh Jangid +4
Multiconfiguration pair-density functional theory (MC-PDFT) is a post-MCSCF multireference electronic-structure method that explicitly models strong electron correlation, and linea…
The Variational Localized Active Space Self-Consistent Field Method
Matthew R. Hermes, Laura Gagliardi
Fragmentation methods applied to multireference wave functions constitute a road towards the application of highly accurate ab initio wave function calculations to large molecules…
Multi-State Pair-Density Functional Theory
Jie J. Bao, Chen Zhou, Zoltan Varga +3
Multiconfiguration pair-density functional theory (MC-PFDT) has previously been applied successfully to carry out ground-state and excited-state calculations. However, because it i…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
WENO-Wombat: Scalable Fifth-Order Constrained-Transport Magnetohydrodynamics for Astrophysical Applications
J. M. F. Donnert, H. Jang, P. Mendygral +3
Due to increase in computing power, high-order Eulerian schemes will likely become instrumental for the simulations of turbulence and magnetic field amplification in astrophysical…
A 1D fluid model of the Centaurus A jet
Sarka Wykes, Bradford T. Snios, Paul E. J. Nulsen +11
We implement a steady, one-dimensional flow model for the X-ray jet of Centaurus A in which entrainment of stellar mass loss is the primary cause of dissipation. Using over 260 ks…