21 citations · 30 across the 5 of their papers we have counts for
6 papers · 1 filter
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Graph Neural Network Predictions of Carbon 1s Binding Energies with Near-Experimental Accuracy
Adam E. A. Fouda, Joshua Zhou, Rodrigo Ferreira +10
Graph neural networks are promising architectures for fast, accurate and transferable predictions of core-electron binding energies, which depend on the local bond environment. Her…
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…
A lower scaling four-component relativistic coupled cluster method based on natural spinors
Somesh Chamoli, Kshitijkumar Surjuse, Malaya K. Nayak +1
We present the theory, implementation, and benchmark results for a frozen natural spinors-based lower scaling four-component relativistic coupled cluster method. The natural spinor…