Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals

Kinetic-energy-density dependent semilocal exchange-correlation functionals

(2016) Fabio Della Sala et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Visualization and analysis of the Kohn-Sham kinetic energy density and its orbital-free description in molecules

(2016) Antonio C. Cancio et al.   JOURNAL OF CHEMICAL PHYSICS

MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids

(2016) Haoyu S. Yu et al.   Journal of Chemical Theory and Computation

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

(2016) Jianwei Sun et al.   Nature Chemistry

Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry

(2016) Jianmin Tao et al.   PHYSICAL REVIEW LETTERS

Improving approximate determination of the noninteracting electronic kinetic energy density from electron density

(2015) Andrey A. Astakhov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals

(2015) Szymon Śmiga et al.   JOURNAL OF CHEMICAL PHYSICS

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

(2015) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions

(2015) Pablo Ramos et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions

(2015) Alisa Krishtal et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initiotheory of spin entanglement in atoms and molecules

(2015) S. Pittalis et al.   PHYSICAL REVIEW B

Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals

(2015) Fabio Della Sala et al.   PHYSICAL REVIEW B

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Part and whole in wavefunction/DFT embedding

(2015) Thomas Dresselhaus et al.   THEORETICAL CHEMISTRY ACCOUNTS

Frozen density embedding with non-integer subsystems’ particle numbers

(2014) Eduardo Fabiano et al.   JOURNAL OF CHEMICAL PHYSICS

mBEEF: An accurate semi-local Bayesian error estimation density functional

(2014) Jess Wellendorff et al.   JOURNAL OF CHEMICAL PHYSICS

Wave Function and Density Functional Theory Studies of Dihydrogen Complexes

(2014) E. Fabiano et al.   Journal of Chemical Theory and Computation

Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence

(2013) Jianwei Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes

(2013) S. Laricchia et al.   JOURNAL OF CHEMICAL PHYSICS

Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals

(2013) F. Zahariev et al.   JOURNAL OF CHEMICAL PHYSICS

Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality

(2013) Lucian A. Constantin et al.   Journal of Chemical Theory and Computation

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

Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations

(2013) Valentin V. Karasiev et al.   PHYSICAL REVIEW B

Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr

(2013) Bing Xiao et al.   PHYSICAL REVIEW B

Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals

(2013) Lucian A. Constantin et al.   PHYSICAL REVIEW B

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

(2013) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Subsystem density-functional theory

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

A new meta-GGA exchange functional based on an improved constraint-based GGA

(2012) Jorge M. del Campo et al.   CHEMICAL PHYSICS LETTERS

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

(2012) S. Laricchia et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation

(2012) Jianwei Sun et al.   JOURNAL OF CHEMICAL PHYSICS

A meta-GGA Made Free of the Order of Limits Anomaly

(2012) Adrienn Ruzsinszky et al.   Journal of Chemical Theory and Computation

Semilocal dynamical correlation with increased localization

(2012) Lucian A. Constantin et al.   PHYSICAL REVIEW B

Finding Density Functionals with Machine Learning

(2012) John C. Snyder et al.   PHYSICAL REVIEW LETTERS

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

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

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

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Correlation energy functional from jellium surface analysis

(2011) Lucian A. Constantin 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

Frozen density embedding with hybrid functionals

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

Property-optimized Gaussian basis sets for molecular response calculations

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

Properties of constraint-based single-point approximate kinetic energy functionals

(2010) V. V. Karasiev et al.   PHYSICAL REVIEW B

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

(2009) Donghyung Lee et al.   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

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

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

Embedding a multideterminantal wave function in an orbital-free environment

(2008) Tomasz A. Wesołowski   PHYSICAL REVIEW A

Orbital-dependent density functionals: Theory and applications

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