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Electron Fluxes During Chemical Processes - diss.fu
Electron Fluxes During Chemical Processes - diss.fu

De finetti theorems, mean-field limits and bose
De finetti theorems, mean-field limits and bose

Coupling a single electron to a Bose
Coupling a single electron to a Bose

... intermediate 5P3/2 state (see Methods). The strong van-derWaals interaction between Rydberg atoms in such high states prevents the simultaneous excitation of two Rydberg atoms within a certain distance rB . For Rydberg states with n > 100 this blockade effect20 allows only a single Rydberg excitatio ...
Thermodynamics of atomic and ionized hydrogen : analytical
Thermodynamics of atomic and ionized hydrogen : analytical

72966 - Repositori UJI
72966 - Repositori UJI

... correspondences between the evolution of the MESP and the charge density transfers are stated rather than rigorously established. One step further is based on the idea that the existence of a chemical bond must be related to some observable; in other words, chemical bonding must have an effect on me ...
The Thomas-Fermi Theory of Atoms, Molecules and
The Thomas-Fermi Theory of Atoms, Molecules and

... From the earliest days of quantum mechanics, it has been clear that one could not hope to solve exactly most of the physically interesting systems, especially those with three or more particles. Thus, by 1930 (only 5 years after the advent of the “new” quantum theory), a large variety of approximate ...
Electronic Transport in Metallic Systems and Generalized Kinetic
Electronic Transport in Metallic Systems and Generalized Kinetic

... with energy, are of considerable importance for the understanding of real metals. The assumption that the potential V is small compared with the total kinetic energy of the electrons (approximation of nearly free electrons) is not necessarily true for all metals. The theory may also be applied to ca ...
Auger cascade processes in xenon and krypton studied by electron
Auger cascade processes in xenon and krypton studied by electron

... The current model of the atom is based on the quantum mechanics, and it is usually referred to as an atomic orbital model or sometimes as a wave mechanics model. According to this model, electrons are described by wave functions surrounding a nucleus. Electrons are located in atomic orbitals, which ...
Spin-dependent Transport of Interacting Electrons in Mesoscopic
Spin-dependent Transport of Interacting Electrons in Mesoscopic

... The basis for many nanosystems are semiconductor heterostructures which are produced by epitaxial growth of layers of different semiconductor materials such as GaAs and AlGaAs [4]. With present techniques atomically sharp interfaces between the different materials can be achieved. Because of the dif ...
Youngseok Kim, Brian Dellabetta, and Matthew J. Gilbert , "Interlayer Transport in Disordered Semiconductor Electron Bilayers," Journal of Physics: Condensed Matter 24 , 355301 (2012).
Youngseok Kim, Brian Dellabetta, and Matthew J. Gilbert , "Interlayer Transport in Disordered Semiconductor Electron Bilayers," Journal of Physics: Condensed Matter 24 , 355301 (2012).

The role of electronic symmetry in charge-transfer-to
The role of electronic symmetry in charge-transfer-to

... More recent experiments by Bradforth and co-workers have explored the dynamics following direct one-photon excitation into the CTTS band of aqueous iodide, and found rapid formation of detached solvated electrons.2 The simulations of Sheu and Rossky,6 – 8 as well as similar calculations for aqueous ...
Lindblad theory of dynamical decoherence of quantum-dot excitons P. R. Eastham,
Lindblad theory of dynamical decoherence of quantum-dot excitons P. R. Eastham,

... dephasing has, however, been successfully described by more sophisticated approaches. These include numerically exact path integral methods9,10,14,16 (quasiadiabatic propagator path integral, QUAPI), systematic expansions in exciton-phonon correlations9,10,17 up to fourth order and including memory ...
Excitonic exchange splitting in bulk semiconductors
Excitonic exchange splitting in bulk semiconductors

... When an electron is excited from a fully occupied valence band of a semiconductor to an empty conduction band, the electron spin can be either parallel or antiparallel to the spin of the particle ~i.e., hole! left behind. This produces a fine structure of ‘‘singlet’’ and ‘‘multiplet’’ ~e.g., triplet ...
Lecture on DFT in English is available on the web page
Lecture on DFT in English is available on the web page

... Wavefunction is a fairly complicated object! For N -electron system it depends on 4N variables. For systems of biological importance this may boil down to several thousand variables . . . But Hamiltionian contains only one- and two-electron operators, since electrons don’t have internal structure (n ...
A study of the electron structure of endohedrally confined atoms
A study of the electron structure of endohedrally confined atoms

... and solid state properties of the fullerenes. These systems possess great interest due to the recent progress of their synthesis and the multiple technological applications, which go from medicine (see [29] and references therein) to quantum computation [31, 32]. The endohedral fullerenes have been ...
Optical Properties of Solids
Optical Properties of Solids

... assume that the one-electron band model is correct. Besides, it is not a model to be discarded lightly. It has the highly desirable feature that it is possible to use the Fermi-Dirac distribution function for a statistical description of the total electron population. It also means that when an elec ...
Taming the Electronic Structure of Lead and Eka-lead
Taming the Electronic Structure of Lead and Eka-lead

... contributions into descriptions of many-electron systems, the relativistic coupled cluster (RCC) method has emerged as one of the most powerful and effective tool for a high precision description of electron correlations and relativistic effects. The CC is an all-order nonperturbative method and yield ...
Implications of the two nodal domains conjecture for ground state
Implications of the two nodal domains conjecture for ground state

... implementation, however, almost always relies on the KohnSham formulation,21 where a system of N noninteracting particles in a fictitious potential is introduced and whose exact ground state wave function is a single Slater determinant whose density is, by construction, equal to the density of the re ...
A practical guide to density matrix embedding
A practical guide to density matrix embedding

Tor Vergata
Tor Vergata

... nanostructure wavefunction is considered, regardless of atomic details. ...
Quantum-dot lithium in zero magnetic field: Electronic properties
Quantum-dot lithium in zero magnetic field: Electronic properties

... Monte Carlo 共QMC兲 methods,26 –34 density-functional theory,35–39 and other methods,40– 46 were applied to study their properties, for a recent review see Ref. 47. Until recently most theoretical work was performed in the regime of strong magnetic fields, when all electron spins are fully polarized. ...
Ab initio embedded cluster study of optical second harmonic
Ab initio embedded cluster study of optical second harmonic

... VMad (r0 ) = ∑N k |rk −r0 | . Many accurate techniques have been developed for calculating the Madelung potential at any point charges determined by lattice positions [29]. Perhaps, the best choice of calculating the exact Madelung field is the Ewald summation [30]. In this work we will present some ...
Electron transport, interaction and spin in graphene and graphene nanoribbons Artsem Shylau
Electron transport, interaction and spin in graphene and graphene nanoribbons Artsem Shylau

... [4]. That is why graphene is sometimes called ”CERN on a desk”. Being massless fermions electrons in graphene propagate at extremely high velocities, only 300 times smaller than the velocity of light. This makes graphene the best known conductor with mobility up to 200,000 cm2 V−1 s−1 at room temper ...
1 Structure of Atom
1 Structure of Atom

... 22. Calculate the wavelength and energy of radiations emitted for the electronic transition from infinity (∝) to stationary state of the hydrogen atom. (R = 1.09678 × 107 m–1 ; h = 6.625 × 10–34 Joule sec and c = 2.9979 × 108 m sec–1) Answer. 9.11 × 10–6 m ; 217.9 × 10–23 kJ 23. Calculate the wavele ...
Structure and transport properties of atomic chains and molecules
Structure and transport properties of atomic chains and molecules

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Density functional theory

Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function, which in this case is the spatially dependent electron density. Hence the name density functional theory comes from the use of functionals of the electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry.DFT has been very popular for calculations in solid-state physics since the 1970s. However, DFT was not considered accurate enough for calculations in quantum chemistry until the 1990s, when the approximations used in the theory were greatly refined to better model the exchange and correlation interactions. In many cases the results of DFT calculations for solid-state systems agree quite satisfactorily with experimental data. Computational costs are relatively low when compared to traditional methods, such as Hartree–Fock theory and its descendants based on the complex many-electron wavefunction.Despite recent improvements, there are still difficulties in using density functional theory to properly describe intermolecular interactions (of critical importance to understanding chemical reactions), especially van der Waals forces (dispersion); charge transfer excitations; transition states, global potential energy surfaces, dopant interactions and some other strongly correlated systems; and in calculations of the band gap and ferromagnetism in semiconductors. Its incomplete treatment of dispersion can adversely affect the accuracy of DFT (at least when used alone and uncorrected) in the treatment of systems which are dominated by dispersion (e.g. interacting noble gas atoms) or where dispersion competes significantly with other effects (e.g. in biomolecules). The development of new DFT methods designed to overcome this problem, by alterations to the functional and inclusion of additional terms to account for both core and valence electrons or by the inclusion of additive terms, is a current research topic.
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