Quantum computational chemistry
One of the most promising suggested applications of quantum computing is solving
classically intractable chemistry problems. This may help to answer unresolved questions …
classically intractable chemistry problems. This may help to answer unresolved questions …
Challenges for density functional theory
Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …
the application of quantum mechanics to interesting and challenging problems in chemistry …
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
We report re-optimization of a recently proposed long-range corrected (LC) hybrid density
functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include …
functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include …
Density‐functional thermochemistry. I. The effect of the exchange‐only gradient correction
AD Becke - The Journal of chemical physics, 1992 - pubs.aip.org
Previous work by the author on diatomic molecules and by others on polyatomic systems
has revealed that Kohn–Sham density‐functional theory with ''gradient corrected''exchange …
has revealed that Kohn–Sham density‐functional theory with ''gradient corrected''exchange …
A new mixing of Hartree–Fock and local density‐functional theories
AD Becke - The Journal of chemical physics, 1993 - pubs.aip.org
Previous attempts to combine Hartree-Fock theory with local density-functional theory have
been unsuccessful in applications to molecular bonding. We derive a new coupling of these …
been unsuccessful in applications to molecular bonding. We derive a new coupling of these …
Generalized gradient approximation made simple
Generalized gradient approximations (GGA's) for the exchange-correlation energy improve
upon the local spin density (LSD) description of atoms, molecules, and solids. We present a …
upon the local spin density (LSD) description of atoms, molecules, and solids. We present a …
Rationale for mixing exact exchange with density functional approximations
Density functional approximations for the exchange-correlation energy Exc DFA of an
electronic system are often improved by admixing some exact exchange Ex: Exc Exc DFA …
electronic system are often improved by admixing some exact exchange Ex: Exc Exc DFA …
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
M Ernzerhof, GE Scuseria - The Journal of chemical physics, 1999 - pubs.aip.org
In order to discriminate between approximations to the exchange-correlation energy E XC
[ρ↑, ρ↓], we employ the criterion of whether the functional is fitted to a certain experimental …
[ρ↑, ρ↓], we employ the criterion of whether the functional is fitted to a certain experimental …
[HTML][HTML] The ONIOM method and its applications
The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …
Systematic optimization of long-range corrected hybrid density functionals
A general scheme for systematically modeling long-range corrected (LC) hybrid density
functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in …
functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in …