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 …
DFT studies of aggregation induced energy splitting and excitonic diversification in benzene and anthracene multimers
Aggregation of organic molecules greatly impacts the performance of organic electronic
devices, yet understanding of the changes induced by the aggregation has not been well …
devices, yet understanding of the changes induced by the aggregation has not been well …
Regularized and Opposite Spin-Scaled Functionals from Møller–Plesset Adiabatic Connection─ Higher Accuracy at Lower Cost
Noncovalent interactions (NCIs) play a crucial role in biology, chemistry, material science,
and everything in between. To improve pure quantum-chemical simulations of NCIs, we …
and everything in between. To improve pure quantum-chemical simulations of NCIs, we …
Dispersion without many-body density distortion: Assessment on atoms and small molecules
The “fixed diagonal matrices”(FDM) dispersion formalism [Kooi, DP; et al. J. Phys. Chem.
Lett. 2019, 10, 1537] is based on a supramolecular wave function constrained to leave the …
Lett. 2019, 10, 1537] is based on a supramolecular wave function constrained to leave the …
Diffusion quantum Monte Carlo study of argon dimer
PL Silvestrelli, A Ambrosetti - Electronic Structure, 2021 - iopscience.iop.org
We reproduce the binding energy curve of a prototypical van der Waals system, namely the
Ar dimer, by a fixed node-diffusion quantum Monte Carlo approach. The results, in good …
Ar dimer, by a fixed node-diffusion quantum Monte Carlo approach. The results, in good …
Dispersion with Fixed Diagonal Matrices: Exchange energy correction and an assessment of the Becke-Roussel exchange hole
T Weckman - arxiv preprint arxiv:2401.02125, 2024 - arxiv.org
An exchange-correction to the Fixed Diagonal Matrices (FDM) method is introduced to
improve accuracy when employing a single reference wavefunction. Also, the performance …
improve accuracy when employing a single reference wavefunction. Also, the performance …
The Strong Interaction Limit of the Møller-Plesset Adiabatic Connection: From Theory to Applications
KJ Daas - 2024 - research.vu.nl
All the information needed to describe chemical reactions can be obtained by solving the
time dependent Schrödinger equation. However, this is only viable for the smallest of …
time dependent Schrödinger equation. However, this is only viable for the smallest of …
[BOOK][B] Computational Studies on the Excitonic Energy Splitting in Oligoacene Molecular Solids
T Testoff - 2023 - search.proquest.com
Electronic band structure in the solid and its relation to the energy gap of the monomer is all
about studying how intermolecular interactions change electronic structure. In experimental …
about studying how intermolecular interactions change electronic structure. In experimental …