Results 41 to 50 of about 239,615 (282)
Particle-Number Projection and the Density Functional Theory
, 2007 In the framework of the Density Functional Theory for superconductors, we study the restoration of the particle number symmetry by means of the projection technique. Conceptual problems are outlined and numerical difficulties are discussed.
D. M. Brink +7 more
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Relationships between charge density response functions, exchange holes and localized orbitals [PDF]
, 2015 The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation-dissipation theorem of physics.
Mussard, Bastien, Ángyán, János G.
core +3 more sources
The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory
Accounts of Chemical Research, 2012 In an attempt to master the overwhelming amount of data on the properties of substances and their reactions, chemists scrutinize them for underlying common patterns. In modern times quantum mechanics (QM) has played a leading role in the understanding of chemical reactivity.
Geerlings, Paul +4 more
openaire +5 more sources
Rigorous Density Functional Theory for Inhomogeneous Bose-Condensed Fluids
, 1995 The density functional theory originally developed by Hohenberg, Kohn and Sham provides a rigorous conceptual framework for dealing with inhomogeneous interacting Fermi systems.
Griffin, A.
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Applying trait-based models to achieve functional targets for theory-driven ecological restoration [PDF]
, 2014 Manipulating community assemblages to achieve functional targets is a key component of restoring degraded ecosystems. The response-and-effect trait framework provides a conceptual foundation for translating restoration goals into functional trait targets,
Laughlin, Daniel C.
core +2 more sources
Molecules, 2020 The [3+2] cycloaddition (32CA) reactions of diphenyl nitrilimine and phenyl nitrile oxide with (R)-carvone have been studied within the Molecular Electron Density Theory (MEDT). Electron localisation function (ELF) analysis of these three-atom-components
Mar Ríos-Gutiérrez +4 more
doaj +1 more source
Frontiers in Chemistry, 2022 Activated Cdc42-associated kinase 1 (ACK1/TNK2) has a significant role in cell endocytosis, survival, proliferation, and migration. Mutations in ACK1 are closely associated with the occurrence and development of cancers.
Ruby Srivastava
doaj +1 more source
Linking entanglement and quantum phase transitions via density functional theory
, 2007 Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems.
D. A. Lidar +7 more
core +1 more source
Grand Canonical Adaptive Resolution Simulation for Molecules with Electrons: A Theoretical Framework based on Physical Consistency [PDF]
, 2017 A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules.
Bing Zhang (129) +9 more
core +2 more sources
, 2014 We investigate the influence of uniaxial strain on site occupancy of hydrogen vanadium, using density functional theory. The site occupancy is found to be strongly influenced by the strain state of the lattice.
Ahuja, Rajeev +4 more
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