[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
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 …
Long-range corrected hybrid density functionals with improved dispersion corrections
By incorporating the improved empirical atom–atom dispersion corrections from DFT-D3
[Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, HJ Chem. Phys. 2010, 132, 154104], two long …
[Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, HJ Chem. Phys. 2010, 132, 154104], two long …
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 …
Pushing the limits of acene chemistry: The recent surge of large acenes
C Tönshoff, HF Bettinger - Chemistry–A European Journal, 2021 - Wiley Online Library
Acenes, consisting of linearly fused benzene rings, are an important fundamental class of
organic compounds with various applications. Hexacene is the largest acene that was …
organic compounds with various applications. Hexacene is the largest acene that was …
A practicable real‐space measure and visualization of static electron‐correlation effects
The inclusion of dynamical and static electron correlation (SEC) is mandatory for accurate
quantum chemistry (QC). SEC is particularly difficult to calculate and hence a qualitative …
quantum chemistry (QC). SEC is particularly difficult to calculate and hence a qualitative …
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
K Hui, JD Chai - The Journal of chemical physics, 2016 - pubs.aip.org
By incorporating the nonempirical strongly constrained and appropriately normed (SCAN)
semilocal density functional [J. Sun, A. Ruzsinszky, and JP Perdew, Phys. Rev. Lett. 115 …
semilocal density functional [J. Sun, A. Ruzsinszky, and JP Perdew, Phys. Rev. Lett. 115 …
Universal generalization of density functional theory for static correlation
A major challenge for density functional theory (DFT) is its failure to treat static correlation,
yielding errors in predicted charges, band gaps, van der Waals forces, and reaction barriers …
yielding errors in predicted charges, band gaps, van der Waals forces, and reaction barriers …
The fractional occupation number weighted density as a versatile analysis tool for molecules with a complicated electronic structure
The fractional occupation number weighted density (FOD) analysis is explored as a general
theoretical diagnostic for complicated electronic structures. Its main feature is to provide …
theoretical diagnostic for complicated electronic structures. Its main feature is to provide …
Self-consistent-field method for correlated many-electron systems with an entropic cumulant energy
J Wang, EJ Baerends - Physical review letters, 2022 - APS
A self-consistent field method is presented within density matrix functional theory. The
computational cost for a correlated many-electron calculation is reduced to that of the self …
computational cost for a correlated many-electron calculation is reduced to that of the self …