4.7 Article

Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Potential Functional Embedding Theory at the Correlated Wave Function Level. 1. Mixed Basis Set Embedding

Jin Cheng et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

Potential Functional Embedding Theory at the Correlated Wave Function Level. 2. Error Sources and Performance Tests

Jin Cheng et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

Accurate Reference Data for the Nonadditive, Noninteracting Kinetic Energy in Covalent Bonds

Jonathan Nafziger et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

No need for external orthogonality in subsystem density-functional theory

Jan P. Unsleber et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Excitation energies from frozen-density embedding with accurate embedding potentials

Denis G. Artiukhin et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

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

Yihan Shao et al.

MOLECULAR PHYSICS (2015)

Review Chemistry, Multidisciplinary

Embedded Correlated Wavefunction Schemes: Theory and Applications

Florian Libisch et al.

ACCOUNTS OF CHEMICAL RESEARCH (2014)

Article Chemistry, Physical

Density-Based Partitioning Methods for Ground-State Molecular Calculations

Jonathan Nafziger et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

Article Physics, Multidisciplinary

Accurate and Efficient Approximation to the Optimized Effective Potential for Exchange

Ilya G. Ryabinkin et al.

PHYSICAL REVIEW LETTERS (2013)

Article Chemistry, Physical

Unambiguous optimization of effective potentials in finite basis sets

Christoph R. Jacob

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Potential-functional embedding theory for molecules and materials

Chen Huang et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Quantum mechanical embedding theory based on a unique embedding potential

Chen Huang et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Exact nonadditive kinetic potentials for embedded density functional theory

Jason D. Goodpaster et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Review Chemistry, Physical

Advances in correlated electronic structure methods for solids, surfaces, and nanostructures

Patrick Huang et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)

Article Chemistry, Physical

A subsystem density-functional theory approach for the quantum chemical treatment of proteins

Christoph R. Jacob et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Optimized effective potentials from electron densities in finite basis sets

Felipe A. Bulat et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Numerically stable optimized effective potential method with balanced Gaussian basis sets

Andreas Hesselmann et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Optimized effective potentials yielding Hartree-Fock energies and densities

VN Staroverov et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Can optimized effective potentials be determined uniquely?

S Hirata et al.

JOURNAL OF CHEMICAL PHYSICS (2001)