Using Pauli energy to appraise the quality of approximate semilocal non-interacting kinetic energy density functionals

Thermodynamical transcription of density functional theory with minimum Fisher information

(2018) Á. Nagy   CHEMICAL PHYSICS LETTERS

Nonlocal kinetic energy functionals by functional integration

(2018) Wenhui Mi et al.   JOURNAL OF CHEMICAL PHYSICS

SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders

(2018) Ying Huang et al.   JOURNAL OF MOLECULAR MODELING

Identifying Strong Covalent Interactions with Pauli Energy

(2018) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2017) Szymon Śmiga et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2017) Jonathan Nafziger et al.   Journal of Chemical Theory and Computation

Modified Fourth-Order Kinetic Energy Gradient Expansion with Hartree Potential-Dependent Coefficients

(2017) Lucian A. Constantin et al.   Journal of Chemical Theory and Computation

Study of some simple approximations to the non-interacting kinetic energy functional

(2016) Edison X. Salazar et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

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

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

(2013) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Can orbital-free density functional theory simulate molecules?

(2012) Junchao Xia 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

Pauli potential and Pauli charge from experimental electron density

(2012) Vladimir G. Tsirelson et al.   Computational and Theoretical Chemistry

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

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Generalized nonlocal kinetic energy density functionals based on the von Weizsäcker functional

(2011) David García-Aldea et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

How Ambiguous Is the Local Kinetic Energy?†

(2010) James S. M. Anderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conditions on the Kohn-Sham kinetic energy and associated density

(2009) S. B. Trickey et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Fully nonlocal kinetic energy density functionals: A proposal and a general assessment for atomic systems

(2008) David García-Aldea et al.   JOURNAL OF CHEMICAL PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE