DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Delocalization error: The greatest outstanding challenge in density‐functional theory
Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …
molecules and materials with the expectation of high accuracy. However, in certain …
[HTML][HTML] Perspective: Kohn-Sham density functional theory descending a staircase
This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for
electronic structure calculations in chemical physics. This theory is in widespread use for …
electronic structure calculations in chemical physics. This theory is in widespread use for …
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
A thorough energy benchmark study of various density functionals (DFs) is carried out with
the new GMTKN30 database for general main group thermochemistry, kinetics and …
the new GMTKN30 database for general main group thermochemistry, kinetics and …
Combining wave function methods with density functional theory for excited states
We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
Multiconfiguration pair-density functional theory
G Li Manni, RK Carlson, S Luo, D Ma… - Journal of chemical …, 2014 - ACS Publications
We present a new theoretical framework, called Multiconfiguration Pair-Density Functional
Theory (MC-PDFT), which combines multiconfigurational wave functions with a …
Theory (MC-PDFT), which combines multiconfigurational wave functions with a …
Empirical double‐hybrid density functional theory: A 'third way'in between WFT and DFT
JML Martin, G Santra - Israel Journal of Chemistry, 2020 - Wiley Online Library
Double hybrid density functional theory arguably sits on the seamline between wavefunction
methods and DFT: it represents a special case of Rung 5 on the “Jacob's Ladder” of John P …
methods and DFT: it represents a special case of Rung 5 on the “Jacob's Ladder” of John P …
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry …
We present an extended and improved version of our recently published database for
general main group thermochemistry, kinetics, and noncovalent interactions [J. Chem …
general main group thermochemistry, kinetics, and noncovalent interactions [J. Chem …
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree–Fock exchange
In this paper, the possibility is explored to speed up Hartree–Fock and hybrid density
functional calculations by forming the Coulomb and exchange parts of the Fock matrix by …
functional calculations by forming the Coulomb and exchange parts of the Fock matrix by …
Double‐hybrid density functionals
Double‐hybrid density functionals (DHDFs) are reviewed in this study. In DHDFs parts of
conventional density functional theory (DFT) exchange and correlation are replaced by …
conventional density functional theory (DFT) exchange and correlation are replaced by …