Boosting rechargeable batteries R&D by multiscale modeling: myth or reality?
This review addresses concepts, approaches, tools, and outcomes of multiscale modeling
used to design and optimize the current and next generation rechargeable battery cells …
used to design and optimize the current and next generation rechargeable battery cells …
Time-dependent density-functional theory: concepts and applications
CA Ullrich - 2011 - books.google.com
Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …
interacting electronic many-body systems formally exactly and in a practical and efficient …
Nonlocal van der Waals density functional made simple and efficient
R Sabatini, T Gorni, S De Gironcoli - Physical Review B—Condensed Matter …, 2013 - APS
We present a simple revision of the VV10 nonlocal density functional by Vydrov and Van
Voorhis [J. Chem. Phys. 133, 244103 (2010) JCPSA6 0021-9606 10.1063/1.3521275] for …
Voorhis [J. Chem. Phys. 133, 244103 (2010) JCPSA6 0021-9606 10.1063/1.3521275] for …
[图书][B] Density functional theory
E Engel - 2011 - Springer
This book emerged from a course on density functional theory (DFT), first given at the
University of Munich more than a decade ago. The course was based on the classic texts by …
University of Munich more than a decade ago. The course was based on the classic texts by …
Higher-accuracy van der Waals density functional
We propose a second version of the van der Waals density functional of Dion [Phys. Rev.
Lett. 92, 246401 (2004)] 10.1103/PhysRevLett. 92.246401, employing a more accurate …
Lett. 92, 246401 (2004)] 10.1103/PhysRevLett. 92.246401, employing a more accurate …
Jacob's ladder of density functional approximations for the exchange-correlation energy
JP Perdew, K Schmidt - AIP Conference Proceedings, 2001 - pubs.aip.org
The ground-state energy and density of a many-electron system are often calculated by
Kohn-Sham density functional theory. We describe a ladder of approximations for the …
Kohn-Sham density functional theory. We describe a ladder of approximations for the …
First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives
The structural, dynamical, and thermodynamic properties of diamond, graphite and layered
derivatives (graphene, rhombohedral graphite) are computed using a combination of density …
derivatives (graphene, rhombohedral graphite) are computed using a combination of density …
Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories
KE Riley, M Pitonák, P Jurecka, P Hobza - Chemical Reviews, 2010 - ACS Publications
More than 20 years ago, we published in Chemical ReViews a paper entitled
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …
Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: the MPW1B95 and MPWB1K models and …
Y Zhao, DG Truhlar - The Journal of Physical Chemistry A, 2004 - ACS Publications
Based on the modified Perdew and Wang exchange functional (MPW) and Becke's 1995
correlation functional (B95), we developed two hybrid meta density functional theory …
correlation functional (B95), we developed two hybrid meta density functional theory …
A bird's-eye view of density-functional theory
K Capelle - Brazilian journal of physics, 2006 - SciELO Brasil
This paper is the outgrowth of lectures the author gave at the Physics Institute and the
Chemistry Institute of the University of São Paulo at São Carlos, Brazil, and at the VIII'th …
Chemistry Institute of the University of São Paulo at São Carlos, Brazil, and at the VIII'th …