[PDF] Top 20 Uniform magnetic fields in density functional theory
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Uniform magnetic fields in density functional theory
... current density by the physical current in ...intrinsic magnetic moment have practical ...physical magnetic moment. Under the restriction of uniform magnetic fields and ... See full document
27
Non perturbative calculation of molecular magnetic properties within current density functional theory
... strong magnetic fields. Whilst Hartree–Fock theory tends to lead to an under-binding, the standard LDA, BLYP and B3LYP tend to ...VRG(TV) functional is likely to share this problem, since its ... See full document
34
Electronic and Magnetic Properties of Graphene Möbius Strips: Density Functional Theory Approach
... We now calculate the spin-dependent electronic density of states (DOS). Figure 3(a) shows the spin-dependent DOS of the Möbius strip versus the electron energy. For comparison between DOS of the spin up and spin ... See full document
6
Spectral Theory for the Weak Decay of Muons in a Uniform Magnetic Field
... quantized fields associated to the muon and the electron in a uniform magnetic external field together with the Dirac quantized free fields associated to the neu- trino and the ... See full document
31
On the oscillation spectrum of a magnetized core in a giant star
... of magnetic fields in the core of these stars (Fuller et ...of uniform density in a sphere pervaded by a uniform magnetic ...a magnetic field on the g-modes is to reduce ... See full document
5
Non perturbative calculation of molecular magnetic properties within current density functional theory
... The individual data points used to calculate the errors and error distributions for shielding constants and magnetizabilities presented in the main manuscript are presented below.. PACS [r] ... See full document
9
Ferromagnetic Quantum Critical Point Avoided by the Appearance of Another Magnetic Phase in LaCrGe3 under Pressure
... the magnetic Q vector varying continuously at the transition from Q ¼ 0 to Q > 0 ...the magnetic unit cell becomes ...on density functional theory indicating that, indeed, there is a ... See full document
8
Density functional theory and QM/MM illustration of the behavior of B23N23 nano-cone: EPR & NMR investigation
... of density functional theory (DFT) to nuclear magnetic resonance (NMR) and electron spin resonance (ESR) spectroscopes is a new and notable ...to magnetic moment of the nucleus and the ... See full document
10
Computational and Spectroscopic Studies in the Design of Tetrapyrrole Dyes for Dye-Sensitized Solar Cells
... Cyclic tetrapyrroles, like porphyrins, phthalocyanines, and chlorins, are of great interest for dye-sensitized solar cell (DSSC) applications due to their highly versatile structure, tunable π-based spectroscopic and ... See full document
90
Magnetic field density functional theory (BDFT): lessons from the adiabatic connection
... in magnetic fields, we extend the studies of AC curves to include a magnetic field, within the framework of ...model magnetic properties better and the strong-field regime to improve our ... See full document
39
Analysis of the Properties of Magnetic Solids by Density Functional Theory (DFT) Calculations.
... interesting magnetic properties exhibited by magnetic solids are determined by the interactions between magnetic ions ...other magnetic properties can be the result of local phenomena ...the ... See full document
112
Spin-Exchange and Magnetic Structure Analysis of Selected Magnetic Oxides by Density Functional Theory Calculations.
... a magnetic insulator, 1,2 in which up-spin and down-spin sub-bands differ in energy such that an energy gap ...describe magnetic insulators. For most magnetic insulators splitting of the up-spin and ... See full document
153
Ab Initio calculation of parameters for electron and spin transport in organic crystals
... Since onetep performs a Γ − point calculation, all the energy eigenvalues can essentially be thought of as molecular levels and therefore only the lowest transitions are accessible. Here, we limit ourselves to solids ... See full document
252
Differentiable but exact formulation of density functional theory
... Abandoning strict Gˆ ateaux differentiability for this reason, we may at the next step investigate whether the directional derivative exists and is linear for directions that stay inside X N + , the subset of X ... See full document
14
Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102. Falah A-H. Mutlak | Ali T. Mohi | Tariq J. Alwan
... by Density functional theory DFT methods [7].Density functional theory (DFT) is nowadays one of the most popular methods for ground state electronic structure calculations in ... See full document
10
Uniform Scattered Fields of the Extended Theory of Boundary Diffraction Wave for PEC Surfaces
... diffracted fields from PEC and impedance surfaces, since the theory is solely based on opaque ...modified theory of physical optics (MTPO) in [13]. The uniform line integral representation for ... See full document
11
Resonant absorption in expanding coronal magnetic flux tubes with uniform density
... plasma density, v is the velocity field, j is the current density, B is the magnetic field, P is the gas pressure and is the specific internal energy ...scale, magnetic field strength and ... See full document
13
THEORETICAL STUDIES ON INCLUSION COMPLEXES OF CYCLODEXTRINS AND HYDROGEN BONDING
... In this chapter we discussed about the hydrogen bond strengths of C=O, N-H groups of modified formamide with size of alkyl groups. Modeled systems considered in this chapter are given in scheme A, scheme B and scheme-C. ... See full document
15
Density Functional Theory Embedding for Correlated Wavefunctions
... XC functional; indeed, the mean absolute dif- ference between the computed WFT-in-DFT and KS-DFT ligation energy is only ...of theory, or by including two-body correlation corrections through an embedded ... See full document
147
Recent Progress in Lattice Density Functional Theory
... local density approximation, which can be justified by simple sum ...the theory, specific approximations and new physical insights discussed in this review could serve as a starting point for such future ... See full document
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