23 citations · 28 across the 7 of their papers we have counts for
4 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…
Transcorrelated Methods for Multireference Problems
J. Philip Haupt, Evelin M. C. Christlmaier, Pablo López Ríos +3
We apply the transcorrelated method to problems of multireference character. For this, we show that the choice of reference wavefunction during the Jastrow optimisation procedure i…
Effective Hamiltonians from Spin Adapted Configuration Interaction
Arta A. Safari, Nikolay A. Bogdanov
A generalised extraction procedure for magnetic interactions using effective Hamiltonians is presented that is applicable to systems with more than two sites featuring local spins…
Aperiodic defects in periodic solids
Robert H. Lavroff, Daniel Kats, Lorenzo Maschio +4
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that th…