FDE-vdW: A van der Waals inclusive subsystem density-functional theory

Asymptotic dispersion energies from distributed polarizabilities

(2013) Fazle Rob et al.   CHEMICAL PHYSICS LETTERS

Bond energy decomposition analysis for subsystem density functional theory

(2013) S. Maya Beyhan et al.   JOURNAL OF CHEMICAL PHYSICS

Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm–Dancoff approximation

(2013) Carolin König et al.   JOURNAL OF CHEMICAL PHYSICS

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

(2013) M. J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

On the subsystem formulation of linear-response time-dependent DFT

(2013) Michele Pavanello   JOURNAL OF CHEMICAL PHYSICS

Accurate basis set truncation for wavefunction embedding

(2013) Taylor A. Barnes et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Random phase approximation renormalized many-body perturbation theory

(2013) Jefferson E. Bates et al.   JOURNAL OF CHEMICAL PHYSICS

Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory

(2013) Savio Laricchia et al.   Journal of Chemical Theory and Computation

Fragment-Based Time-Dependent Density Functional Theory

(2013) Martín A. Mosquera et al.   PHYSICAL REVIEW LETTERS

Subsystem density-functional theory

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

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Basis set convergence of molecular correlation energy differences within the random phase approximation

(2012) Henk Eshuis et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes

(2012) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Calculations of Dispersion Energies for Nanoscale Systems from Coupled Density Response Functions

(2012) Rafał Podeszwa et al.   Journal of Chemical Theory and Computation

Benchmark Assessment of the Accuracy of Several van der Waals Density Functionals

(2012) Oleg A. Vydrov et al.   Journal of Chemical Theory and Computation

A Simple, Exact Density-Functional-Theory Embedding Scheme

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

Random-phase approximation and its applications in computational chemistry and materials science

(2012) Xinguo Ren et al.   JOURNAL OF MATERIALS SCIENCE

Calculation of dispersion energies

(2012) John F Dobson et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Assessment of correlation energies based on the random-phase approximation

(2012) Joachim Paier et al.   NEW JOURNAL OF PHYSICS

Liquid water simulations with the density fragment interaction approach

(2012) Xiangqian Hu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Range-Separated Approach to the RPA Correlation Applied to the van der Waals Bond and to Diffusion of Defects

(2012) Fabien Bruneval   PHYSICAL REVIEW LETTERS

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

A generalized-gradient approximation exchange hole model for dispersion coefficients

(2011) Stephan N. Steinmann et al.   JOURNAL OF CHEMICAL PHYSICS

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

(2011) Michael S. Marshall 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

Quantum mechanical embedding theory based on a unique embedding potential

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

Evaluating London Dispersion Interactions in DFT: A Nonlocal Anisotropic Buckingham–Hirshfeld Model

(2011) A. Krishtal et al.   Journal of Chemical Theory and Computation

A Parameter-Free Density Functional That Works for Noncovalent Interactions

(2011) Henk Eshuis et al.   Journal of Physical Chemistry Letters

First-principles calculation of electronic spectra of light-harvesting complex II

(2011) Carolin König et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A first-principles study of weakly bound molecules using exact exchange and the random phase approximation

(2010) Huy-Viet Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation and assessment of a simple nonlocal van der Waals density functional

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Local response dispersion method. II. Generalized multicenter interactions

(2010) Takeshi Sato et al.   JOURNAL OF CHEMICAL PHYSICS

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

(2010) Henk Eshuis 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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings

(2010) Johannes Neugebauer et al.   Journal of Chemical Theory and Computation

Density Functional Theory Approach to Noncovalent Interactions via Monomer Polarization and Pauli Blockade

(2010) Łukasz Rajchel et al.   PHYSICAL REVIEW LETTERS

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

(2009) Johannes Neugebauer   JOURNAL OF CHEMICAL PHYSICS

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

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Efficient calculation of exact exchange and RPA correlation energies in the adiabatic-connection fluctuation-dissipation theory

(2009) Huy-Viet Nguyen et al.   PHYSICAL REVIEW B

Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation

(2009) Julien Toulouse et al.   PHYSICAL REVIEW LETTERS

Dispersionless Density Functional Theory

(2009) Katarzyna Pernal et al.   PHYSICAL REVIEW LETTERS

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

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

Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach

(2008) Y. Y. Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Developing the random phase approximation into a practical post-Kohn–Sham correlation model

(2008) Filipp Furche   JOURNAL OF CHEMICAL PHYSICS

An inversion technique for the calculation of embedding potentials

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