1 citations · 1 across the 1 of their papers we have counts for
3 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…
Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications
Shreya Verma, Abhishek Mitra, Qiaohong Wang +8
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their…
Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory
Adam E. A. Fouda, Bhavnesh Jangid, Eetu Pelimanni +4
Efficiently and accurately computing molecular Auger electron spectra for larger systems is limited by the increasing complexity of the scaling in the number of doubly ionized fina…