Density functional theory is straying from the path toward the exact functional
The theorems at the core of density functional theory (DFT) state that the energy of a many-
electron system in its ground state is fully defined by its electron density distribution. This …
electron system in its ground state is fully defined by its electron density distribution. This …
[PDF][PDF] A brief review on importance of DFT in drug design
Abstract Density Functional Theory (DFT) is progressively becoming vital for the drug
designing process. Since past few years DFT has appeared as a Quantum Mechanical (QM) …
designing process. Since past few years DFT has appeared as a Quantum Mechanical (QM) …
Performance of B3LYP density functional methods for a large set of organic molecules
Testing of the commonly used hybrid density functional B3LYP with the 6-31G (d), 6-31G (d,
p), and 6-31+ G (d, p) basis sets has been carried out for 622 neutral, closed-shell organic …
p), and 6-31+ G (d, p) basis sets has been carried out for 622 neutral, closed-shell organic …
Development of new density functional approximations
Kohn–Sham density functional theory has become the leading electronic structure method
for atoms, molecules, and extended systems. It is in principle exact, but any practical …
for atoms, molecules, and extended systems. It is in principle exact, but any practical …
Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
A large panel of old and recently proposed exchange-correlation functionals belonging to
rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a …
rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a …
W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
We show that the purely first-principles Weizmann-4 (W4) computational thermochemistry
method developed in our group can reproduce available Active Thermochemical Tables …
method developed in our group can reproduce available Active Thermochemical Tables …
Benchmarking the performance of time-dependent density functional methods
The performance of 24 density functionals, including 14 meta-generalized gradient
approximation (mGGA) functionals, is assessed for the calculation of vertical excitation …
approximation (mGGA) functionals, is assessed for the calculation of vertical excitation …
A well-tempered density functional theory of electrons in molecules
This Invited Article reports extensions of a recently developed approach to density functional
theory with correct long-range behavior (R. Baer and D. Neuhauser, Phys. Rev. Lett., 2005 …
theory with correct long-range behavior (R. Baer and D. Neuhauser, Phys. Rev. Lett., 2005 …
Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional
We present the results of Kohn-Sham calculations on molecules, surfaces, and solids which
were obtained using a recently proposed exchange-correlation energy functional [Z. Wu and …
were obtained using a recently proposed exchange-correlation energy functional [Z. Wu and …
Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures
Density functional theory (DFT) has been extensively benchmarked for energetic properties;
however, less attention has been given to equilibrium structures and the effect of using a …
however, less attention has been given to equilibrium structures and the effect of using a …