Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form

A density functional theory study on the H2S molecule adsorption onto small gold clusters

(2011) Xiangjun Kuang et al.   APPLIED SURFACE SCIENCE

Exchange-correlation generalized gradient approximation for gold nanostructures

(2011) E. Fabiano et al.   JOURNAL OF CHEMICAL PHYSICS

Two-Dimensional Scan of the Performance of Generalized Gradient Approximations with Perdew–Burke–Ernzerhof-Like Enhancement Factor

(2011) E. Fabiano 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

Interfacial Electronic Structure of the Dipolar Vanadyl Naphthalocyanine on Au(111): “Push-Back” vs Dipolar Effects

(2011) Aleksandrs Terentjevs et al.   Journal of Physical Chemistry C

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

Improving atomization energies of molecules and solids with a spin-dependent gradient correction from one-electron density analysis

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

Correlation energy functional from jellium surface analysis

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

Construction of an optimal GGA functional for molecules and solids

(2011) Philipp Haas et al.   PHYSICAL REVIEW B

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

Frozen density embedding with hybrid functionals

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

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies

(2010) Malgorzata Biczysko et al.   Journal of Chemical Theory and Computation

Global Hybrid Functionals: A Look at the Engine under the Hood

(2010) Gábor I. Csonka et al.   Journal of Chemical Theory and Computation

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Generalized gradient approximation bridging the rapidly and slowly varying density regimes: A PBE-like functional for hybrid interfaces

(2010) Eduardo Fabiano et al.   PHYSICAL REVIEW B

Non-empirical derivation of the parameter in the B88 exchange functional

(2009) Peter Elliott et al.   CANADIAN JOURNAL OF CHEMISTRY

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Towards an accurate description of the electronic properties of the biphenylthiol/gold interface: The role of exact exchange

(2009) E. Fabiano et al.   JOURNAL OF CHEMICAL PHYSICS

Condition on the Kohn–Sham kinetic energy and modern parametrization of the Thomas–Fermi density

(2009) Donghyung Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Regularized Gradient Expansion for Atoms, Molecules, and Solids

(2009) Adrienn Ruzsinszky et al.   Journal of Chemical Theory and Computation

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Efficient integration for all-electron electronic structure calculation using numeric basis functions

(2009) V. Havu et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Kinetic energy density functionals from the Airy gas with an application to the atomization kinetic energies of molecules

(2009) Lucian A. Constantin et al.   PHYSICAL REVIEW B

Exchange-correlation energy functional based on the Airy-gas reference system

(2009) Lucian A. Constantin et al.   PHYSICAL REVIEW B

Exchange-correlation hole of a generalized gradient approximation for solids and surfaces

(2009) Lucian A. Constantin et al.   PHYSICAL REVIEW B

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Assessing the performance of recent density functionals for bulk solids

(2009) Gábor I. Csonka et al.   PHYSICAL REVIEW B

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett.100, 136406 (2008)]

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonempirical density functionals investigated for jellium: Spin-polarized surfaces, spherical clusters, and bulk linear response

(2008) Jianmin Tao et al.   PHYSICAL REVIEW B

High-Level Correlated Approach to the Jellium Surface Energy, without Uniform-Gas Input

(2008) Lucian A. Constantin et al.   PHYSICAL REVIEW LETTERS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

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