1.2k citations · 1.6k across the 6 of their papers we have counts for
6 papers
Orbital choice in constructing model Hamiltonians
David W. O. Sousa, Elvira R. Sayfutyarova
Model Hamiltonians (e.g., the Hubbard or Heisenberg models) provide a simple yet physically meaningful description of complex electronic phenomena through a small number of paramet…
A novel class of /-separating orbital localization functionals
Gerald Knizia, Elvira Sayfutyarova
Orbital localization methods have a long history in quantum chemistry, as they provide a convenient way to describe individual chemical bonds and local properties. However, only a…
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…
Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group
Elvira R. Sayfutyarova, Garnet K. -L. Chan
We present a state interaction spin-orbit coupling method to calculate electron paramagnetic resonance (EPR) -tensors from density matrix renormalization group wavefunctions. We…
Automated construction of molecular active spaces from atomic valence orbitals
Elvira R. Sayfutyarova, Qiming Sun, Garnet K. -L. Chan +1
We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multi-configuration and multire…
Charge transfer in the cold Yb + Rb collisions
Elvira R. Sayfutyarova, Alexei A. Buchachenko, Svetlana A. Yakovleva +1
Charge-transfer cold Yb + Rb collision dynamics is investigated theoretically using high-level {\it ab initio} potential energy curves, dipole moment functions and nonadiabatic…