Scaled Density Functional Theory Correlation Functionals † (original) (raw)
Scaling Dynamical Correlation Energy from Density Functional Theory Correlation Functionals †
Bala Ramachandran
The Journal of Physical Chemistry A, 2006
View PDFchevron_right
Density Functionals from the Multiple-Radii Approach: Analysis and Recovery of the Kinetic Correlation Energy
Stefan Vuckovic
Journal of Chemical Theory and Computation, 2019
View PDFchevron_right
Correlation energy density from ab initio first- and second-order density matrices: A benchmark for approximate functionals
Oleg Gritsenko
The Journal of Chemical Physics, 1995
View PDFchevron_right
A density functional that accounts for medium-range correlation energies in organic chemistry
Donald Truhlar
Organic letters, 2006
View PDFchevron_right
A density difference based analysis of orbital-dependent exchange-correlation functionals
Szymon Śmiga, Eduardo Fabiano
Molecular Physics, 2014
View PDFchevron_right
Density Functional Theory, Methods, Techniques, and Applications
Dennis Salahub
2001
View PDFchevron_right
Assessment of correlation energies based on the random-phase approximation
Joachim Paier
New Journal of Physics, 2012
View PDFchevron_right
Effective homogeneity of the exchange–correlation and non-interacting kinetic energy functionals under density scaling
Alex Borgoo
The Journal of Chemical Physics, 2012
View PDFchevron_right
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
Donald Truhlar
The Journal of chemical physics, 2005
View PDFchevron_right
Density-functional-theory response-property calculations with accurate exchange-correlation potentials
E. Baerends
Physical Review A, 1998
View PDFchevron_right
Improving Results by Improving Densities: Density-Corrected Density Functional Theory
Stefan Vuckovic
Journal of the American Chemical Society
View PDFchevron_right
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
Kyuho Lee
Journal of Chemical Theory and Computation, 2009
View PDFchevron_right
Comparing ab initio density-functional and wave function theories: The impact of correlation on the electronic density and the role of the correlation potential
Szymon Śmiga
The Journal of Chemical Physics, 2011
View PDFchevron_right
A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory
David Dixon
The Journal of Physical Chemistry A, 2003
View PDFchevron_right
Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory
Trygve Helgaker
The Journal of Chemical Physics, 2013
View PDFchevron_right
A new parameter-free correlation functional based on an average atomic reduced density gradient analysis
Pietro Cortona
The Journal of Chemical Physics, 2008
View PDFchevron_right
Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties
Kevin Riley
Journal of Chemical Theory and Computation, 2007
View PDFchevron_right
Comparison of the performance of exact-exchange-based density functional methods Comparison of the performance of exact-exchange-based density functional methods
Emil Proynov
View PDFchevron_right
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions
Donald Truhlar
The Journal of Physical Chemistry A, 2005
View PDFchevron_right
Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter
Jong-Won Song
Chemical Physics, 2007
View PDFchevron_right
Combining density-based dynamical correlation with a reduced-density-matrix strong-correlation description
Jeng-Da Chai
Physical Review A
View PDFchevron_right
Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory
Alberto Castro
The Journal of Chemical Physics, 2001
View PDFchevron_right
Fundamentals of Density Functional Theory: Recent Developments, Challenges and Future Horizons
Faryal Idrees
Density Functional Theory - Recent Advances, New Perspectives and Applications, 2021
View PDFchevron_right
Efficient yet Accurate Dispersion-Corrected Semilocal Exchange-Correlation Functionals For Non-Covalent Interactions
Abhilash Patra
2020
View PDFchevron_right
Density functionals with broad applicability in chemistry
Donald Truhlar
Accounts of chemical research, 2008
View PDFchevron_right
Accurate interaction energies at density functional theory level by means of an efficient dispersion correction
Tamás Veszprémi
The Journal of Chemical Physics, 2009
View PDFchevron_right
Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation
Jeng-Da Chai
View PDFchevron_right
Exploring the limit of accuracy of the global hybrid meta density functional for main-group thermochemistry, kinetics, and noncovalent interactions
Donald Truhlar
Journal of Chemical Theory and …, 2008
View PDFchevron_right
Chemical accuracy with σ-functionals for the Kohn–Sham correlation energy optimized for different input orbitals and eigenvalues
Christian Neiss
Journal of Chemical Physics, 2021
View PDFchevron_right
Density Functional Model for Nondynamic and Strong Correlation
Emil Proynov
View PDFchevron_right
Electron density errors and density-driven exchange-correlation energy errors in approximate density functional calculations
Gábor I Csonka
Journal of Chemical Theory and Computation
View PDFchevron_right
A quantum chemical view of density functional theory
Oleg Gritsenko
The Journal of Physical Chemistry …, 1997
View PDFchevron_right
Benchmark calculations of chemical reactions in density functional theory: Comparison of the accurate Kohn–Sham solution with generalized gradient approximations for the H2+H and H2+H2 reactions
Evert Baerends
The Journal of Chemical Physics, 1999
View PDFchevron_right