Related references
Note: Only part of the references are listed.Accuracy of two-particle N-representability conditions for describing different spin states and the singlet-triplet gap in the linear acene series
Jacob Fosso-Tande et al.
MOLECULAR PHYSICS (2016)
Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators
Chenyang Li et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
iCI: Iterative CI toward full CI
Wenjian Liu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
The ab-initio density matrix renormalization group in practice
Roberto Olivares-Amaya et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Compressive sampling in configuration interaction wavefunctions
Peter J. Knowles
MOLECULAR PHYSICS (2015)
Singlet-triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin-flip methods
Collins U. Ibeji et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Applying Monte Carlo configuration interaction to transition metal dimers: Exploring the balance between static and dynamic correlation
J. P. Coe et al.
CHEMICAL PHYSICS LETTERS (2014)
Monte Carlo configuration interaction with perturbation corrections for dissociation energies of first row diatomic molecules: C2, N2, O2, CO, and NO
Thomas P. Kelly et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
A driven similarity renormalization group approach to quantum many-body problems
Francesco A. Evangelista
JOURNAL OF CHEMICAL PHYSICS (2014)
Stochastic determination of effective Hamiltonian for the full configuration interaction solution of quasi-degenerate electronic states
Seiichiro Ten-no
JOURNAL OF CHEMICAL PHYSICS (2013)
More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory
Wataru Mizukami et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Entanglement and Polyradical Character of Polycyclic Aromatic Hydrocarbons Predicted by Projected Hartree-Fock Theory
Pablo Rivero et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Towards an exact description of electronic wavefunctions in real solids
George H. Booth et al.
NATURE (2013)
Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II
Yuki Kurashige et al.
NATURE CHEMISTRY (2013)
Development of Monte Carlo configuration interaction: Natural orbitals and second-order perturbation theory
J. P. Coe et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Semistochastic Projector Monte Carlo Method
F. R. Petruzielo et al.
PHYSICAL REVIEW LETTERS (2012)
PSI4: an open-source ab initio electronic structure program
Justin M. Turney et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Focal Point Analysis of the Singlet-Triplet Energy Gap of Octacene and Larger Acenes
Balazs Hajgato et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Large-Scale Semidefinite Programming for Many-Electron Quantum Mechanics
David A. Mazziotti
PHYSICAL REVIEW LETTERS (2011)
Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo
Deidre Cleland et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A priori identification of configurational deadwood
Laimutis Bytautas et al.
CHEMICAL PHYSICS (2009)
High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds
Yuki Kurashige et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes
B. Hajgato et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
George H. Booth et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Importance truncation for large-scale configuration interaction approaches
Robert Roth
PHYSICAL REVIEW C (2009)
Active-space two-electron reduced-density-matrix method: Complete active-space calculations without diagonalization of the N-electron Hamiltonian
Gergely Gidofalvi et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The radical character of the acenes:: A density matrix renormalization group study
Johannes Hachmann et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Relativistic DMRG calculations on the curve crossing of cesium hydride
G Moritz et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Important configurations in configuration interaction and coupled-cluster wave functions
ML Abrams et al.
CHEMICAL PHYSICS LETTERS (2005)
Iterative CI general singles and doubles (ICIGSD) method for calculating the exact wave functions of the ground and excited states of molecules
H Nakatsuji et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings
G Moritz et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Improved implementation and application of the individually selecting configuration interaction method
P Stampfuss et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
A spectroscopy oriented configuration interaction procedure
F Neese
JOURNAL OF CHEMICAL PHYSICS (2003)
Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group
GKL Chan et al.
JOURNAL OF CHEMICAL PHYSICS (2002)