A multiconfigurational hybrid density-functional theory

DFVB: A Density-Functional-Based Valence Bond Method

(2012) Fuming Ying et al.   Journal of Chemical Theory and Computation

Open-shell reduced density matrix functional theory

(2011) Daniel R. Rohr et al.   JOURNAL OF CHEMICAL PHYSICS

Constrained active space unrestricted mean-field methods for controlling spin-contamination

(2011) Takashi Tsuchimochi et al.   JOURNAL OF CHEMICAL PHYSICS

Double-hybrid density-functional theory made rigorous

(2011) Kamal Sharkas 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

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Multireference Character of 1,3-Dipolar Cycloaddition of Ozone with Ethylene and Acrylonitrile

(2010) Toru Saito et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Long-range density-matrix-functional theory: Application to a modified homogeneous electron gas

(2010) Katarzyna Pernal   PHYSICAL REVIEW A

Combining density-functional theory and density-matrix-functional theory

(2010) Daniel R. Rohr et al.   PHYSICAL REVIEW A

Merging multireference perturbation and density-functional theories by means of range separation: Potential curves forBe2,Mg2, andCa2

(2010) Emmanuel Fromager et al.   PHYSICAL REVIEW A

On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f[sup 0] actinide species

(2009) Emmanuel Fromager et al.   JOURNAL OF CHEMICAL PHYSICS

Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone

(2009) Yan Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Analysis of multi-configuration density functional theory methods: theory and model application to bond-breaking

(2009) Yair Kurzweil et al.   MOLECULAR PHYSICS

A graphical unitary group approach-based hybrid density functional theory multireference configuration interaction method

(2008) Eric V. Beck et al.   CHEMICAL PHYSICS

Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation

(2008) Martin Weimer et al.   JOURNAL OF CHEMICAL PHYSICS

Thinking Out of the Black Box:  Accurate Barrier Heights of 1,3-Dipolar Cycloadditions of Ozone with Acetylene and Ethylene

(2008) Steven E. Wheeler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Rayleigh-Schrödinger many-body perturbation theory for density functionals: A unified treatment of one- and two-electron perturbations

(2008) János G. Ángyán   PHYSICAL REVIEW A

Self-consistent many-body perturbation theory in range-separated density-functional theory: A one-electron reduced-density-matrix-based formulation

(2008) Emmanuel Fromager et al.   PHYSICAL REVIEW A

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE