Locally coupled open subsystems: A formalism for affordable electronic structure calculations featuring fractional charges and size consistency

eQE: An open-source density functional embedding theory code for the condensed phase

(2017) Alessandro Genova et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Nonadditive kinetic potentials from inverted Kohn-Sham problem

(2017) Mojdeh Banafsheh et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Quantum Embedding Theories

(2016) Qiming Sun et al.   ACCOUNTS OF CHEMICAL RESEARCH

Ground-State Charge Transfer: Lithium–Benzene and the Role of Hartree–Fock Exchange

(2016) Carlos H. Borca et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

(2015) Tomasz A. Wesolowski et al.   CHEMICAL REVIEWS

Embedded Correlated Wavefunction Schemes: Theory and Applications

(2014) Florian Libisch et al.   ACCOUNTS OF CHEMICAL RESEARCH

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

(2013) Michele Pavanello et al.   JOURNAL OF CHEMICAL PHYSICS

Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory

(2013) Alston J. Misquitta   Journal of Chemical Theory and Computation

NBO 6.0: Natural bond orbital analysis program

(2013) Eric D. Glendening et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Simple, Exact Density-Functional-Theory Embedding Scheme

(2012) Frederick R. Manby et al.   Journal of Chemical Theory and Computation

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

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

Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory

(2012) Gerald Knizia et al.   PHYSICAL REVIEW LETTERS

Constrained Density Functional Theory

(2011) Benjamin Kaduk et al.   CHEMICAL REVIEWS

Modelling charge transfer reactions with the frozen density embedding formalism

(2011) Michele Pavanello et al.   JOURNAL OF CHEMICAL PHYSICS

Potential-functional embedding theory for molecules and materials

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

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

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

Ab initioDFT and its role in electronic structure theory

(2010) Rodney J. Bartlett   MOLECULAR PHYSICS

Charge-transfer in Symmetry-Adapted Perturbation Theory

(2009) Anthony J. Stone et al.   CHEMICAL PHYSICS LETTERS

Density Functional Partition Theory with Fractional Occupations

(2009) Peter Elliott et al.   Journal of Chemical Theory and Computation

Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes

(2008) Piotr S. Żuchowski et al.   JOURNAL OF CHEMICAL PHYSICS

Embedding a multideterminantal wave function in an orbital-free environment

(2008) Tomasz A. Wesołowski   PHYSICAL REVIEW A

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE