The Chromium Dimer: Closing a Chapter of Quantum Chemistry

Matrix Product States with Large Sites

(2022) Henrik R. Larsson et al.   Journal of Chemical Theory and Computation

Interpretation of Exchange Interaction through Orbital Entanglement

(2021) Jakub Chalupský et al.   Journal of Physical Chemistry Letters

Low communication high performance ab initio density matrix renormalization group algorithms

(2021) Huanchen Zhai et al.   JOURNAL OF CHEMICAL PHYSICS

Recent developments in the PySCF program package

(2020) Qiming Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations

(2019) Zhendong Li et al.   Nature Chemistry

Orbital Entanglement Analysis of Exchange-Coupled Systems

(2019) Christopher J. Stein et al.   Journal of Physical Chemistry Letters

Py SCF: the Python-based simulations of chemistry framework

(2017) Qiming Sun et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states

(2015) Sandeep Sharma et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states

(2014) Sandeep Sharma et al.   JOURNAL OF CHEMICAL PHYSICS

Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics

(2014) Sandeep Sharma et al.   Nature Chemistry

SplitGAS Method for Strong Correlation and the Challenging Case of Cr2

(2013) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II

(2013) Yuki Kurashige et al.   Nature Chemistry

Exact decoupling of the relativistic Fock operator

(2012) Daoling Peng et al.   THEORETICAL CHEMISTRY ACCOUNTS

Ultrashort metal–metal distances and extreme bond orders

(2009) Frank R. Wagner et al.   Nature Chemistry

The multi-reference retaining the excitation degree perturbation theory: A size-consistent, unitary invariant, and rapidly convergent wavefunction based ab initio approach

(2008) Reinhold F. Fink   CHEMICAL PHYSICS