Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?
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We present ab initio molecular dynamics studies on liquid water using density functional theory in conjunction with either dispersion-corrected atom-centered potentials or empirical van der Waals corrections. Our results show that improving the description ...
Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of mol. properties [Phys. Rev. Lett. 93, 153004 (2004); J. Ch ...
When a classical conservation law is broken by quantum corrections, the associated symmetry is said to be anomalous. This type of symmetry breaking can lead to interesting physics. For instance in strong interactions, the anomaly in the chiral current is i ...
Dispersion-corrected atom-centered; potentials (DCACPs) for the element phosphorus were generated and tested for the BLYP, BP, and PBE generalized gradient approximations of the exchange-correlation functional. The accuracy and transferability of the DCACP ...
Energies computed by B3LYP and other popular DFT functionals are flawed by systematic errors, which can become considerable for larger mols. These errors, predominately due to inadequacies in assessing longer-range nonbonded attractive effects (dispersion) ...
Energies computed by B3LYP and other popular DFT functionals are flawed by systematic errors, which can become considerable for larger mols. These errors, predominately due to inadequacies in assessing longer-range non-bonded attractive effects, are illust ...
Energies of alkanes computed with many popular and even newer density functionals are flawed by systematic errors, which become considerable with larger molecules. The same energies, however, are well described by post-Hartree-Fock methods. Similar DFT sho ...
ABSTRACT In order to obtain information about the internal structure of fluctuating Cooper pairs in the pseudogap state and below the transition temperature of high Tc superconductors, we solve the Bethe-Salpeter equation for the two-electron propagator in ...
The attempt to prep. hitherto unknown homopolyat. cations of sulfur by the reaction of elemental sulfur with blue S8(AsF6)2 in liq. SO2/SO2ClF, led to red (in transmitted light) crystals identified crystallog. as S8(AsF6)2. The X-ray structure of this salt ...
The absorption spectra of small silver and gold clusters are presented. The experimental technique consists in depositing clusters in an argon matrix which is illuminated with white light. By collecting the outcoming light from the matrix and by analysing ...