Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy

The strong-correlations puzzle

(2015) Jorge Quintanilla et al.   PHYSICS WORLD

Dynamical mean-field theory from a quantum chemical perspective

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

The Electron-Pairing Mechanism of Iron-Based Superconductors

(2011) F. Wang et al.   SCIENCE

The AGP wavefunction and its relation to other descriptions of electronic structure

(2010) J. V. Ortiz et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

An improved MCSCF method

(2010) Clemens C. J. Roothaan et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Accurate ab initio potential energy curve of O2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum

(2010) Laimutis Bytautas et al.   JOURNAL OF CHEMICAL PHYSICS

Constrained-pairing mean-field theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree–Fock theory

(2010) Takashi Tsuchimochi et al.   JOURNAL OF CHEMICAL PHYSICS

A linked electron pair functional

(2010) Peter J. Knowles et al.   JOURNAL OF CHEMICAL PHYSICS

Frontiers in electronic structure theory

(2010) C. David Sherrill   JOURNAL OF CHEMICAL PHYSICS

Strong correlation in hydrogen chains and lattices using the variational two-electron reduced density matrix method

(2010) Anton V. Sinitskiy et al.   JOURNAL OF CHEMICAL PHYSICS

Constrained-pairing mean-field theory. III. Inclusion of density functional exchange and correlation effects via alternative densities

(2010) Takashi Tsuchimochi et al.   JOURNAL OF CHEMICAL PHYSICS

Perturbative triples corrections in state-specific multireference coupled cluster theory

(2010) Francesco A. Evangelista et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio potential energy curve of O2. I. Nonrelativistic full configuration interaction valence correlation by the correlation energy extrapolation by intrinsic scaling method

(2010) Laimutis Bytautas et al.   JOURNAL OF CHEMICAL PHYSICS

Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo

(2010) Deidre Cleland et al.   JOURNAL OF CHEMICAL PHYSICS

Are ab initio quantum chemistry methods able to predict vibrational states up to the dissociation limit for multi-electron molecules close to spectroscopic accuracy?

(2010) Péter G. Szalay et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Constrained-pairing mean-field theory. II. Exact treatment of dissociations to nondegenerate orbitals

(2009) Gustavo E. Scuseria et al.   JOURNAL OF CHEMICAL PHYSICS

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

Ab initio potential energy curve of F2. IV. Transition from the covalent to the van der Waals region: Competition between multipolar and correlation forces

(2009) Laimutis Bytautas et al.   JOURNAL OF CHEMICAL PHYSICS

Strong correlations via constrained-pairing mean-field theory

(2009) Takashi Tsuchimochi et al.   JOURNAL OF CHEMICAL PHYSICS

Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model

(2009) David W. Small et al.   JOURNAL OF CHEMICAL PHYSICS

The perfect quadruples model for electron correlation in a valence active space

(2009) John A. Parkhill et al.   JOURNAL OF CHEMICAL PHYSICS

On the Elusive Twelfth Vibrational State of Beryllium Dimer

(2009) K. Patkowski et al.   SCIENCE

A priori identification of configurational deadwood

(2008) Laimutis Bytautas et al.   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

Extrapolation to the complete-basis-set limit and the implications of avoided crossings: The X Σ1g+, B Δ1g, and B′ Σ1g+ states of C2

(2008) A. J. C. Varandas   JOURNAL OF CHEMICAL PHYSICS

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures

(2008) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Monte Carlo configuration interaction predictions for the electronic spectra of Ne, CH2, C2, N2, and H2O compared to full configuration interaction calculations

(2008) W. Győrffy et al.   JOURNAL OF CHEMICAL PHYSICS

Active-space two-electron reduced-density-matrix method: Complete active-space calculations without diagonalization of the N-electron Hamiltonian

(2008) Gergely Gidofalvi et al.   JOURNAL OF CHEMICAL PHYSICS

An optimized configuration interaction method for calculating electronic excitations in nanostructures

(2008) M C Troparevsky et al.   JOURNAL OF PHYSICS-CONDENSED MATTER