Communication: Towards ab initio self-energy embedding theory in quantum chemistry

Fractional charge and spin errors in self-consistent Green’s function theory

(2015) Jordan J. Phillips et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study

(2015) Konstantinos D. Vogiatzis et al.   Journal of Chemical Theory and Computation

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–

(2015) Rebecca K. Carlson et al.   Journal of Chemical Theory and Computation

Dynamical mean field theory for diatomic molecules and the exact double counting

(2015) Juho Lee et al.   PHYSICAL REVIEW B

FLEX+DMFT approach to thed-wave superconducting phase diagram of the two-dimensional Hubbard model

(2015) Motoharu Kitatani et al.   PHYSICAL REVIEW B

Density functional versus spin-density functional and the choice of correlated subspace in multivariable effective action theories of electronic structure

(2015) Hyowon Park et al.   PHYSICAL REVIEW B

Density functional plus dynamical mean-field theory of the spin-crossover moleculeFe(phen)2(NCS)2

(2015) Jia Chen et al.   PHYSICAL REVIEW B

Systematically improvable multiscale solver for correlated electron systems

(2015) Alexei A. Kananenka et al.   PHYSICAL REVIEW B

Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory

(2014) Jordan J. Phillips et al.   JOURNAL OF CHEMICAL PHYSICS

Multiconfiguration Pair-Density Functional Theory

(2014) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

Renormalization of myoglobin-ligand binding energetics by quantum many-body effects

(2014) C. Weber et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Communication: Active-space decomposition for molecular dimers

(2013) Shane M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

SplitGAS Method for Strong Correlation and the Challenging Case of Cr2

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

Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding

(2013) Cédric Weber et al.   PHYSICAL REVIEW LETTERS

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Combined GW and dynamical mean-field theory: Dynamical screening effects in transition metal oxides

(2012) Jan M. Tomczak et al.   EPL

Truncated configuration interaction expansions as solvers for correlated quantum impurity models and dynamical mean-field theory

(2012) Dominika Zgid et al.   PHYSICAL REVIEW B

HubbardUand Hund exchangeJin transition metal oxides: Screening versus localization trends from constrained random phase approximation

(2012) Loïg Vaugier et al.   PHYSICAL REVIEW B

Strong correlation treated via effective hamiltonians and perturbation theory

(2011) Giovanni Li Manni et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamical mean-field theory from a quantum chemical perspective

(2011) Dominika Zgid et al.   JOURNAL OF CHEMICAL PHYSICS

The generalized active space concept in multiconfigurational self-consistent field methods

(2011) Dongxia Ma et al.   JOURNAL OF CHEMICAL PHYSICS

New electron correlation theories for transition metal chemistry

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

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular 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

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

(2008) Per Åke Malmqvist 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

Correlation effects in the electronic structure of theMn4molecular magnet

(2008) D. W. Boukhvalov et al.   PHYSICAL REVIEW B