Density functional theory (DFT) has been applied to determine preferred aluminum siting in the Na-mordenite zeolite structure. DFT correctly reproduces the 6-31G*Hartree-Fock predictions for the relative stabilities of the four T sites of mordenite in a T(OH)4cluster. Larger cluster sizes ...
Correlation potential in density functional theory at the GWA level: Spherical atoms As part of a project to obtain better optical response functions for nanomaterials and other systems with strong excitonic effects, we here calculate the e... M Hellgren,UV Barth - 《Physical Review》 被引量: ...
摘要: A dynamical version of the density functional theory (DFT) is applied to investigate density fluctuations in liquids. The nonlinearity in the diffusion equation gives rise to a damping kernel which turns out to slow down density relaxtion in dense liquids....
A. (1999), Calculation of dipole moment functions with density functional theory: application to vibrational band intensities, Mol. Phys., 96 (7), 1125-1138.Kjaergaard, H. G. , Bezar, K. J. and Brooking, K. A. 1999 Calculation of dipole moment functions with density functional theory:...
The structures and vibrational frequencies of UO2(H2O)4(2+) and UO2(H2O)5(2+) have been calculated using density functional theory and are in reasonable ag... KE Gutowski,DA Dixon - 《Journal of Physical Chemistry A》 被引量: 226发表: 2006年 Statistics of the estimate of the magnitute...
Correlation potential in density functional theory at the GWA level: Spherical atoms As part of a project to obtain better optical response functions for nanomaterials and other systems with strong excitonic effects, we here calculate the e... M Hellgren,UV Barth - 《Physical Review》 被引量: ...
A non-perturbative density functional theory (DFT) for inhomogeneous fluids is developed by partitioning the functional into short range (entropic) and long range (energetic) contributions. The short range part is treated using standard weighted density functional techniques and the long range ...
The first-principles calculation based on the density functional theory is a powerful tool for both the accurate prediction of material properties and the identification of its underlying thermodynamics and dynamics. At the same time, the advances of computational methods and computer calculation ...
Molecular insights into LPMO’s mechanism of action were significantly improved by computational studies ranging from QM/MM models to multiscale models (Fig.3). The QM/MM models that were built using the density functional theory on LPMO belonging to the AA9 family fromThermoascus aurantiacusshed...
We present an alternative derivation of the dynamical density functional theory for the one-body density profile of a classical fluid developed by Marconi and Tarazona [J. Chem. Phys. 110, 8032 (1999)]. Our derivation elucidates further some of the physical assumptions inherent in the theory an...