A state interaction spin-orbit coupling density matrix renormalization group method

Tensor product methods and entanglement optimization forab initioquantum chemistry

(2015) Szilárd Szalay et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

(2015) Michael Roemelt   JOURNAL OF CHEMICAL PHYSICS

An efficient matrix product operator representation of the quantum chemical Hamiltonian

(2015) Sebastian Keller et al.   JOURNAL OF CHEMICAL PHYSICS

The ab-initio density matrix renormalization group in practice

(2015) Roberto Olivares-Amaya et al.   JOURNAL OF CHEMICAL PHYSICS

Excited-State Geometry Optimization with the Density Matrix Renormalization Group, as Applied to Polyenes

(2015) Weifeng Hu et al.   Journal of Chemical Theory and Computation

Advanced density matrix renormalization group method for nuclear structure calculations

(2015) Ö. Legeza et al.   PHYSICAL REVIEW C

The density matrix renormalization group for ab initio quantum chemistry

(2014) Sebastian Wouters et al.   EUROPEAN PHYSICAL JOURNAL D

Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)

(2014) Sebastian Wouters et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Four-component density matrix renormalization group

(2014) Stefan Knecht et al.   JOURNAL OF CHEMICAL PHYSICS

Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group

(2014) Yuki Kurashige et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm

(2014) Shane M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer

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

Scalar Relativistic Calculations of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method in Combination with Third-Order Douglas–Kroll–Hess Transformation: Case Studies on 4d Transition Metals

(2014) Tran Nguyen Lan et al.   Journal of Chemical Theory and Computation

Reactivity of the Binuclear Non-Heme Iron Active Site of Δ9 Desaturase Studied by Large-Scale Multireference Ab Initio Calculations

(2014) Jakub Chalupský et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2014) Sandeep Sharma et al.   Nature Chemistry

Investigation of metal–insulator-like transition through theab initiodensity matrix renormalization group approach

(2014) E. Fertitta et al.   PHYSICAL REVIEW B

Assessment of various natural orbitals as the basis of large active space density-matrix renormalization group calculations

(2013) Yingjin Ma et al.   JOURNAL OF CHEMICAL PHYSICS

A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors

(2013) Dmitry Ganyushin et al.   JOURNAL OF CHEMICAL PHYSICS

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

Entanglement Measures for Single- and Multireference Correlation Effects

(2012) Katharina Boguslawski et al.   Journal of Physical Chemistry Letters

Accurate spin–orbit and spin–other-orbit contributions to the g-tensor for transition metal containing systems

(2012) A. Van Yperen-De Deyne et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Density Matrix Renormalization Group in Quantum Chemistry

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

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

(2011) Yuki Kurashige et al.   JOURNAL OF CHEMICAL PHYSICS

New electron correlation theories for transition metal chemistry

(2011) Konrad H. Marti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum-information analysis of electronic states of different molecular structures

(2011) G. Barcza et al.   PHYSICAL REVIEW A

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory

(2010) Takeshi Yanai et al.   JOURNAL OF CHEMICAL PHYSICS

Optimizing Hartree-Fock orbitals by the density-matrix renormalization group

(2010) H.-G. Luo et al.   PHYSICAL REVIEW B

Contracted Gaussian basis sets for Douglas–Kroll–Hess calculations: Estimating scalar relativistic effects of some atomic and molecular properties

(2009) F. E. Jorge 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

Obtaining the two-body density matrix in the density matrix renormalization group method

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

Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene

(2008) Debashree Ghosh et al.   JOURNAL OF CHEMICAL PHYSICS

The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space

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

Density matrix numerical renormalization group for non-Abelian symmetries

(2008) A. I. Tóth et al.   PHYSICAL REVIEW B