Results 31 to 40 of about 1,006,885 (295)

λ-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter

Frontiers in Chemistry, 2019
A new valence bond (VB)-based multireference density functional theory (MRDFT) method, named λ-DFVB, is presented in this paper. The method follows the idea of the hybrid multireference density functional method theory proposed by Sharkas et al.
Fuming Ying, Fuming Ying, Fuming Ying, Chen Zhou, Chen Zhou, Chen Zhou, Peikun Zheng, Peikun Zheng, Peikun Zheng, Jiamin Luan, Jiamin Luan, Jiamin Luan, Peifeng Su, Peifeng Su, Peifeng Su, Wei Wu, Wei Wu, Wei Wu   +17 more
doaj   +1 more source

Combining Pair-Density Functional Theory and Variational Two-Electron Reduced-Density Matrix Methods [PDF]

Journal of Chemical Theory and Computation, 2018
Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF, variational 2-RDM (v2RDM)-driven CASSCF captures nondynamical electron correlation in the active space, but it ...
Mostafanejad, Mohammad, DePrince III, A. Eugene   +1 more
openaire   +3 more sources

A natural orbital functional for the many-electron problem [PDF]

, 1998
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals.
A. D. Becke, B. Miehlich, C. J. Umrigar, C. Lee, E. R. Davidson, E. R. Davidson, G. Zumbach, J. P. Perdew, J. P. Perdew, J. P. Perdew, J. P. Perdew, J. P. Perdew, J. P. Perdew, M. Levy, M. Levy, M. Levy, P. Hohenberg, P. O. Löwdin, R. A. Donelly, R. G. Parr, S. Goedecker, S. Goedecker, S. J. Chakravorty, S. M. Valone, S. M. Valone, W. Kohn, W. Kutzelnigg   +26 more
core   +2 more sources

Predictive Quantitative Structure–Activity Relationship Modeling of the Antifungal and Antibiotic Properties of Triazolothiadiazine Compounds

Methods and Protocols, 2020
Predictive models were developed using two-dimensional quantitative structure activity relationship (QSAR) methods coupled with B3LYP/6-311+G** density functional theory modeling that describe the antimicrobial properties of twenty-four ...
Michael Appell, David L. Compton, Kervin O. Evans   +2 more
doaj   +1 more source

Comparative Analysis of DFT+U, ACBN0, and Hybrid Functionals on the Spin Density of YTiO₃ and SrRuO₃

Applied Sciences, 2021
We present a quantitative analysis of the theoretical spin density map of two ferromagnetic perovskites, YTiO3 and SrRuO3. We calculated the spin density using the standard density functional theory (DFT)+U method, where the Hubbard U correction is ...
Francesca Menescardi, Davide Ceresoli
doaj   +1 more source

Density Matrix Renormalization Group with Efficient Dynamical Electron Correlation Through Range Separation [PDF]

, 2015
We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory.
Hedegård, Erik Donovan, Jensen, Hans Jørgen Aagaard, Kielberg, Jesper Skau, Knecht, Stefan, Reiher, Markus   +4 more
core   +2 more sources

A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions

Фізика і хімія твердого тіла, 2018
A quantum chemical analysis has been carried out of the equilibrium structure and energy parameters of hydrated Li+, Na+, and K+ cations interacting with ionized silica surface by means of density functional theory method with extended basis set 6-31++G ...
A. A. Kravchenko, E. M. Demianenko, A. G. Grebenyuk, V. V. Lobanov   +3 more
doaj   +1 more source

Combining Density Functional Theory and Density Matrix Functional Theory

, 2010
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density functional with a long-
Pernal, Katarzyna, Rohr, Daniel R., Toulouse, Julien   +2 more
core   +3 more sources

Canonical density matrix perturbation theory

, 2015
Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free energy ensembles in tight-binding, Hartree-Fock or Kohn-Sham density functional theory. The canonical density matrix
Cawkwell, Marc J., Niklasson, Anders M. N., Rubensson, Emanuel H., Rudberg, Elias   +3 more
core   +2 more sources

Frequencies of normal vibrations of oxygen complexes on silicon (111) face

Хімія, фізика та технологія поверхні, 2014
The structure of molecular adsorption complex of O2 molecule on Si(111) face as well as those of the products of its further transformations up to formation of SiO4 - tetrahedron has been examined by means of density functional theory method (B3LYP, 6 ...
M. I. Terebinska, V. V. Lobanov, A. G. Grebenyuk   +2 more
doaj   +1 more source