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

Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II

(2013) Yuki Kurashige et al.   Nature Chemistry

Spin-adapted density matrix renormalization group algorithms for quantum chemistry

(2012) Sandeep Sharma et al.   JOURNAL OF CHEMICAL PHYSICS

The Density Matrix Renormalization Group in Quantum Chemistry

(2011) Garnet Kin-Lic Chan et al.   Annual Review of Physical Chemistry

Evidence for Interstitial Carbon in Nitrogenase FeMo Cofactor

(2011) T. Spatzal et al.   SCIENCE

X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor

(2011) K. M. Lancaster et al.   SCIENCE

High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds

(2009) Yuki Kurashige et al.   JOURNAL OF CHEMICAL PHYSICS

Rigorous Extraction of the Anisotropic Multispin Hamiltonian in Bimetallic Complexes from the Exact Electronic Hamiltonian

(2009) Rémi Maurice et al.   Journal of Chemical Theory and Computation

Matrix product states, projected entangled pair states, and variational renormalization group methods for quantum spin systems

(2008) F. Verstraete et al.   ADVANCES IN PHYSICS

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

Is it possible to determine rigorous magnetic Hamiltonians in spin s=1 systems from density functional theory calculations?

(2008) Pierre Labèguerie et al.   JOURNAL OF CHEMICAL PHYSICS

On the spin and symmetry adaptation of the density matrix renormalization group method

(2008) Dominika Zgid et al.   JOURNAL OF CHEMICAL PHYSICS

Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters

(2008) Konrad H. Marti et al.   JOURNAL OF CHEMICAL PHYSICS