Fragment-based treatment of delocalization and static correlation errors in density-functional theory

Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions

(2015) Alisa Krishtal et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Elimination of the asymptotic fractional dissociation problem in Kohn-Sham density-functional theory using the ensemble-generalization approach

(2015) Eli Kraisler et al.   PHYSICAL REVIEW A

Density-Based Partitioning Methods for Ground-State Molecular Calculations

(2014) Jonathan Nafziger et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory

(2013) J. I. Fuks et al.   Journal of Physical Chemistry Letters

Subsystem density-functional theory

(2013) Christoph R. Jacob et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Libxc: A library of exchange and correlation functionals for density functional theory

(2012) Miguel A.L. Marques et al.   COMPUTER PHYSICS COMMUNICATIONS

Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation

(2012) Maria Hellgren et al.   JOURNAL OF CHEMICAL PHYSICS

Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

(2012) Xavier Andrade et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Partition density functional theory and its extension to the spin-polarized case

(2012) Martín A. Mosquera et al.   MOLECULAR PHYSICS

Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential

(2012) P. Elliott et al.   PHYSICAL REVIEW LETTERS

Potential-functional embedding theory for molecules and materials

(2011) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular binding energies from partition density functional theory

(2011) Jonathan Nafziger et al.   JOURNAL OF CHEMICAL PHYSICS

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Exact nonadditive kinetic potentials for embedded density functional theory

(2010) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Partition density-functional theory

(2010) Peter Elliott et al.   PHYSICAL REVIEW A

Exact Kohn–Sham potential of strongly correlated finite systems

(2009) N. Helbig et al.   JOURNAL OF CHEMICAL PHYSICS

Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules

(2009) Adi Makmal et al.   Journal of Chemical Theory and Computation

Revisiting Molecular Dissociation in Density Functional Theory: A Simple Model

(2009) David G. Tempel et al.   Journal of Chemical Theory and Computation

Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems

(2009) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Fractional spins and static correlation error in density functional theory

(2008) Aron J. Cohen et al.   JOURNAL OF CHEMICAL PHYSICS

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE