Search results for "Formalism"
showing 10 items of 357 documents
Density-functional tight-binding for beginners
2009
This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for parametrization: how to calculate pseudo-atomic orbitals and matrix elements, and especially how to systematically fit the short-range repulsions. Our scope is neither to provide a historical review nor to make performance comparisons, but to give beginner's guide for this approximate, but in many ways invaluable, electronic structure simulation method--now freely available as an open-source software package, hotbit.
Efficient Approach for Simulating Distorted Materials
2010
The operation principles of nanoscale devices are based upon both electronic and mechanical properties of materials. Because these properties can be coupled, they need to be investigated simultaneously. At this moment, however, the electronic structure calculations with custom-made long-range mechanical distortions are impossible, or expensive at best. Here we present a unified formalism to solve exactly the electronic structures of nanomaterials with versatile distortions. We illustrate the formalism by investigating twisted armchair graphene nanoribbons with the least possible number of atoms. Apart from enabling versatile material distortions, the formalism is capable of reducing computa…
First-principles phonon calculations of Fe4+impurity in SrTiO3
2012
The results of hybrid density functional theory calculations on phonons in Sr(Fe(x)Ti(1-x))O(3) solid solution within the formalism of a linear combination of atomic orbitals are presented. The phonon density of states (DOS) calculated for 6.25% Fe(4+) impurities is reported and defect-induced phonon modes are identified. Based on our calculations and group-theoretical analysis, we suggest for the first time an interpretation of experimentally observed Raman- and IR-active modes.
Time-Dependent Correlation and Response Functions
2014
The dynamics of liquids is discussed with the help of time-dependent correlation functions. They are related to response functions by the fluctuation-dissipation theorem. This theorem enables to relate experimentally measured inelastic scattering data to the Fourier-transformed correlation and response functions. The Laplace transform of the correlation functions can be represented as a continuous fraction with suitable residual terms (memory functions). The projection formalism of Mori and Zwanzig is introduced.
Coupled cluster calculations of the vertical excitation energies of tetracyanoethylene
2003
The vertical spectrum of tetracyanoethylene was studied using coupled cluster theory. It was found that the lowest singlet-singlet transition, which corresponds to the excitation from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO) excitation, occurs at 5.16 eV in the gas phase and is lowered approximately 0.1 eV due to solvent effects in acetonitrile. A parallel study on the ethene spectrum showed the quality of the basis sets and methods used, by placing the V state 7.92 eV above the ground state and giving an energy for the 0-0 transition of 5.42 eV to be compared with the experimental value of 5.50 eV.
Mössbauer spectroscopic studies of clusters Mn2(CO)8[μ-Sn(hal)Mn(CO)5]2 (hal = Cl, Br) and related Mn and Re compounds
1977
Abstract In order to be acquainted with the nature of bonds at Sn involved in the title compounds, as well as to get information on the configuration of the strictly related derivatives I2Sn2Mn4(CO)18 and Cl2Sn2Re4(CO)18, the Mossbauer spectroscopic investigation reported in this paper has been carried out. The experimental parameters (isomer shifts, δ; nuclear quadrupole splittings, ΔE; for the bromide derivative only, the asymmetry parameter η and the sign of the nuclear quadrupole coupling constant e2qQ) have been discussed in connection with data concerning compounds with tin-transition metal bonds, mainly hal2Sn[Mn(CO)5]2 (hal = Cl, Br) and ClSn[Mn(CO)5]3. Rationalizations of ΔE and η …
Déclaration et vérification des créances. Manquement au formalisme de l'avertissement adressé à un créancier titulaire d'une sûreté publiée d'avoir à…
2017
International audience; (Com. 29 nov. 2016, n° 15-13.190, F-D, Mme X et SCP BR associés c/ Fonds de titrisation Hugo Créances, Gaz. Pal. 28 mars 2017, p. 65, note P.-M. Le Corre ; Com. 22 mars 2017, n° 15-19.317, arrêt n° 417 F-P+B+I, Sté Château de Saint-Martin des Champs c/ M. Gali, ès qual., D. 2017. 758, obs. A. Lienhard ; JCP E 2017, 1355, note T. Stefania ; Act. proc. coll. 2017, comm.116, obs. J. Vallansan ; Gaz. Pal. 27 juin 2017, p. 56, note P.-M. Le Corre ; RJ com. 2017. 355, note Ph. Roussel Galle)
Rotational Raman spectroscopy of ethylene using a femtosecond time-resolved pump-probe technique.
2005
154309; Femtosecond Raman-induced polarization spectroscopy (RIPS) was conducted at low pressure (250 mb at 295 K and 400 mb at 373 K) in ethylene. The temporal signal, resulting from the beating between pure rotational coherences, was measured with a heterodyne detection. The temporal traces were converted to the frequency domain using a Fourier transformation and then analyzed thanks to the D2hTDS software (http://www.u-bourgogne.fr/LPUB/shTDS.html) dedicated to X2Y4 molecules with D2h symmetry. The effective Hamiltonian was expanded up to order 2, allowing the determination of five parameters with an rms of 0.017 cm(-1). Special care was taken in the precise modeling of intensities, taki…
Time-dependent Landauer-B\"uttiker formalism for superconducting junctions at arbitrary temperatures
2015
We discuss an extension of our earlier work on the time-dependent Landauer--B\"uttiker formalism for noninteracting electronic transport. The formalism can without complication be extended to superconducting central regions since the Green's functions in the Nambu representation satisfy the same equations of motion which, in turn, leads to the same closed expression for the equal-time lesser Green's function, i.e., for the time-dependent reduced one-particle density matrix. We further write the finite-temperature frequency integrals in terms of known special functions thereby considerably speeding up the computation. Numerical simulations in simple normal metal -- superconductor -- normal m…
Mössbauer studies on tin(IV) and organotin(IV) diacetylbis(benzoylhydrazone) complexes
1974
Abstract The Mossbauer parameters of Ph 2 SnDB, PhClSnDB and Sn(DB) 2 were determined, where DB 2− is the dianion of the multidentate ligand diacetylbis(benzoylhydrazone). According also to data treatment with the point charge model formalism, the configurations of Ph 2 Sn IV and PhSn IV derivatives appear to be essentially octahedral, with linear CSnC and CSnCl skeletons. As to Sn(DB) 2 , it appears that the electrical charge density at the Sn IV nucleus has a cubic symmetry, which is consistent with both tetrahedral and octahedral configurations around Sn IV .