On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies

Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding

(2012) Sebastian Höfener et al.   JOURNAL OF CHEMICAL PHYSICS

Pure-state noninteractingv-representability of electron densities from Kohn-Sham calculations with finite basis sets

(2012) Piotr de Silva et al.   PHYSICAL REVIEW A

Potential-energy surfaces of local excited states from subsystem- and selective Kohn–Sham-TDDFT

(2011) Arseny Kovyrshin et al.   CHEMICAL PHYSICS

Frozen density embedding calculations with the orbital-dependent localized Hartree–Fock Kohn–Sham potential

(2011) S. Laricchia et al.   CHEMICAL PHYSICS LETTERS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

Unambiguous optimization of effective potentials in finite basis sets

(2011) Christoph R. Jacob   JOURNAL OF CHEMICAL PHYSICS

Self-consistency in frozen-density embedding theory based calculations

(2011) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Potential-functional embedding theory for molecules and materials

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

Embedded density functional theory for covalently bonded and strongly interacting subsystems

(2011) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular binding energies from partition density functional theory

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

Quantum mechanical embedding theory based on a unique embedding potential

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

Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies

(2011) Georgios Fradelos et al.   Journal of Chemical Theory and Computation

Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions

(2011) S. Laricchia et al.   Journal of Chemical Theory and Computation

Effective Fragment Potential Study of the Interaction of DNA Bases

(2011) Quentin A. Smith et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Importance of the Intermolecular Pauli Repulsion in Embedding Calculations for Molecular Properties: The Case of Excitation Energies for a Chromophore in Hydrogen-Bonded Environments

(2011) Georgios Fradelos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 case

(2011) Xiuwen Zhou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments

(2011) Denis Jacquemin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Semiclassical Neutral Atom as a Reference System in Density Functional Theory

(2011) Lucian A. Constantin et al.   PHYSICAL REVIEW LETTERS

The role of exact-exchange in the theoretical description of organic-metal interfaces

(2010) Fabio Della Sala et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory

(2010) S. Maya Beyhan et al.   JOURNAL OF CHEMICAL PHYSICS

Frozen density embedding with hybrid functionals

(2010) S. Laricchia et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

(2010) Samuel Fux et al.   JOURNAL OF CHEMICAL PHYSICS

Exact nonadditive kinetic potentials for embedded density functional theory

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

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment

(2010) Georgios Fradelos et al.   Journal of Chemical Theory and Computation

Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density

(2010) Jakub W. Kaminski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Subsystem-Based Theoretical Spectroscopy of Biomolecules and Biomolecular Assemblies

(2009) Johannes Neugebauer   CHEMPHYSCHEM

Orbital-free effective embedding potential: Density-matrix functional theory case

(2009) Katarzyna Pernal et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

On the calculation of general response properties in subsystem density functional theory

(2009) Johannes Neugebauer   JOURNAL OF CHEMICAL PHYSICS

A density-division embedding potential inversion technique

(2009) O. Roncero et al.   JOURNAL OF CHEMICAL PHYSICS

Partitioning scheme for density functional calculations of extended systems

(2009) Jiangping He et al.   JOURNAL OF CHEMICAL PHYSICS

Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations

(2009) Masato Kobayashi et al.   JOURNAL OF CHEMICAL PHYSICS

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

(2009) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

Density Functional Partition Theory with Fractional Occupations

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

Charge Transfer in Partition Theory†

(2009) Morrel H. Cohen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Methods for Large Molecular Systems†

(2009) Mark S. Gordon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural and electronic properties of gold microclusters: assessment of the localized Hartree–Fock method

(2009) E. Fabiano et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initiodepolarization in self-assembled molecular monolayers: Beyond conventional density-functional theory

(2009) M. Piacenza et al.   PHYSICAL REVIEW B

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

(2009) Johannes Neugebauer   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems

(2008) Miroslav Hodak et al.   JOURNAL OF CHEMICAL PHYSICS

Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory

(2008) Karin Kiewisch et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-free effective embedding potential at nuclear cusps

(2008) Juan Maria Garcia Lastra et al.   JOURNAL OF CHEMICAL PHYSICS

An inversion technique for the calculation of embedding potentials

(2008) O. Roncero et al.   JOURNAL OF CHEMICAL PHYSICS

The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons

(2008) Yves A Bernard et al.   Journal of Physics A-Mathematical and Theoretical

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

(2008) André Severo Pereira Gomes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Embedding a multideterminantal wave function in an orbital-free environment

(2008) Tomasz A. Wesołowski   PHYSICAL REVIEW A

Linear-scaling three-dimensional fragment method for large-scale electronic structure calculations

(2008) Lin-Wang Wang et al.   PHYSICAL REVIEW B

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE