spin density functional theory
Dynamical exchange interaction from time dependent spin density functional theory
... of spin density over atomically centered spheres, can be used to extract the directions of two localized ...correlation functional used and that our dynamical method does not remedy the shortfall of ...
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Machine learning density functional theory for the Hubbard model
... energy functional of the relevant density of the ...the spin-resolved site occupation is enough to describe the system’s total ...standard density functional theory, however, the ...
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Density Functional Theory Embedding for Correlated Wavefunctions
... XC functional, (ii) performing the embedded WFT calculation at the CCSD(T) level, and (iii) using the LDA functional and CCSD(T) to evaluate the respective DFT and WFT contributions to the total energy in ...
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Ab Initio calculation of parameters for electron and spin transport in organic crystals
... The density functional theory+ Non-equilibrium Green’s Function (DFT+NEGF) scheme [50, 51], one of the most popular techniques for the theoretical description of transport, proves to be inadequate in ...
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Syntheses, Geometrical and Electronic Structure of Alkyladamantanes and Their Thermodynamic Characteristic According to the Density Functional Theory
... electron spin resonance, and quantum calculations of ionization potentials (IP) and electron affinity ...energy functional of electron density with the 6-31G* basis ...
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Recent Progress in Lattice Density Functional Theory
... Density-functional theory (DFT) is currently the most widespread method of determining the electronic properties of matter from first principles ...this theory, although far from being ...
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Density Functional Analysis of the Spin Exchange Interaction and Spin-Orbit Coupling in some Magnetic Oxides of Transition-Metal Elements.
... different spin moments and hence exhibit a variety of magnetic properties as a function of ...the spin exchange interactions between localized spins provides essential information in understanding the ...
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Uniform magnetic fields in density functional theory
... a theory where universality does not require the full paramagnetic current density as an additional variable besides the ...of spin) are sufficient. The resulting theory is termed ...current ...
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Spin-Exchange and Magnetic Structure Analysis of Selected Magnetic Oxides by Density Functional Theory Calculations.
... Our DFT electronic structure calculations employ the frozen-core projector augmented wave 29 method encoded in the Vienna Ab-initio Simulation Package (VASP) 30 or the full-potential linearized augmented-plane-wave ...
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Application of density functional theory in the synthesis of electroactive polymers
... In the case of E-2-styrylthiophene XI, the highest spin population is located at the 5-position of the thiophene ring 0.211, although both 1”- and 2”-carbon atoms of the alkene spacer li[r] ...
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Assessment of density functional theory for iron(II) molecules across the spin crossover transition
... exchange-correlation functional is able to capture most of the correlation energy, while the fraction of HF exchange effectively cures the LDA underestimation of the ...OLYP functional, whose ex- change ...
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Giant Resistance Change across the Phase Transition in Spin Crossover Molecules
... within density functional theory ...charge density is integrated over 64 energy points along the semi- circle and 64 energy points along the line in the complex plane, and 64 poles are used ...
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Dimensionality Effects in Dipolar Fluids: A Density Functional Theory Study
... of spin and dipolar sys- tems, and realizing that the mean-field DFT approach is, so far, still the only theory targeting the whole (homoge- neous) phase diagram of dipolar systems, we think our results are ...
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Nuclear fission in covariant density functional theory
... high spin also depends on the fission barriers ...covariant density functional theory (CDFT) [5] is briefly reviewed in the current manuscript with the main emphasis on ...
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Spin orbit effects in the bismuth atom and dimer: tight-binding and density functional theory
... the spin–orbit coupling. The inclusion of spin–orbit coupling in tight-binding models was proposed some years ago [21] and one can even find such a model for bulk bismuth ...of spin–orbit coupling on ...
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Applications of large scale density functional theory in biology
... Despite the huge complexity of biological organisms, many phenomena can be studied in a relatively localised region, such as an active site of an enzyme, or a binding pocket, or a chromophore. In these cases, quantum ...
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Optical properties of reduced graphene oxide : insights from ab initio and hybrid density functional theory
... epoxy functional groups on graphene without causing this ...hybrid density func- tional theory and time-dependent density theory studies of graphene oxide and reduced graphene oxide are ...
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Density functional theory of charged, hard-sphere fluids
... ES functional, introduced by Rosenfeld, is based on the perturbation of a bulk 共 homoge- neous 兲 reference fluid 关 11 兴 ...large density variations occur in many sys- tems of interest, especially biological ...
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Coarse-Graining Kohn-Sham Density Functional Theory
... interpolation methods (Forsythe et al. (1973)). We solve the Poisson equation (Eqn. (4.9)) us- ing the generalized minimal residual method (GMRES — Saad and Schultz (1986)). We evaluate the charge density of the ...
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Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems
... It should be noted that the present formulation of the hybrid method cannot treat biomolecules that do not fit in- side the KS atomic box, since the FDOF method is currently limited to solvent molecules. This limitation ...
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