Search results for "ta114"
showing 10 items of 1144 documents
Effective pseudopotential for energy density functionals with higher-order derivatives
2011
We derive a zero-range pseudopotential that includes all possible terms up to sixth order in derivatives. Within the Hartree-Fock approximation, it gives the average energy that corresponds to a quasi-local nuclear Energy Density Functional (EDF) built of derivatives of the one-body density matrix up to sixth order. The direct reference of the EDF to the pseudopotential acts as a constraint that divides the number of independent coupling constants of the EDF by two. This allows, e.g., for expressing the isovector part of the functional in terms of the isoscalar part, or vice versa. We also derive the analogous set of constraints for the coupling constants of the EDF that is restricted by sp…
Density gradient expansion of correlation functions
2013
We present a general scheme based on nonlinear response theory to calculate the expansion of correlation functions such as the pair-correlation function or the exchange-correlation hole of an inhomogeneous many-particle system in terms of density derivatives of arbitrary order. We further derive a consistency condition that is necessary for the existence of the gradient expansion. This condition is used to carry out an infinite summation of terms involving response functions up to infinite order from which it follows that the coefficient functions of the gradient expansion can be expressed in terms the local density profile rather than the background density around which the expansion is ca…
Time-dependent Landauer-Büttiker formula: Application to transient dynamics in graphene nanoribbons
2014
In this work we develop a time-dependent extension of the Landauer-B\"uttiker approach to study transient dynamics in time-dependent quantum transport through molecular junctions. A key feature of the approach is that it provides a closed integral expression for the time-dependence of the density matrix of the molecular junction after switch-on of a bias or gate potential which can be evaluated without the necessity of propagating individual single-particle orbitals. This allows for the study of time-dependent transport in large molecular systems coupled to wide band leads. As an application of the formalism we study the transient dynamics of zigzag and armchair graphene nanoribbons of diff…
Oscillator Strengths of Electronic Excitations with Response Theory using Phase Including Natural Orbital Functionals
2013
The key characteristics of electronic excitations of many-electron systems, the excitation energies ωα and the oscillator strengths fα, can be obtained from linear response theory. In one-electron models and within the adiabatic approximation, the zeros of the inverse response matrix, which occur at the excitation energies, can be obtained from a simple diagonalization. Particular cases are the eigenvalue equations of time-dependent density functional theory (TDDFT), time-dependent density matrix functional theory, and the recently developed phase-including natural orbital (PINO) functional theory. In this paper, an expression for the oscillator strengths fα of the electronic excitations is…
Optically Forged Diffraction-Unlimited Ripples in Graphene
2018
In nanofabrication, just as in any other craft, the scale of spatial details is limited by the dimensions of the tool at hand. For example, the smallest details for direct laser writing with far-field light are set by the diffraction limit, which is approximately half of the used wavelength. In this work, we overcome this universal assertion by optically forging graphene ripples that show features with dimensions unlimited by diffraction. Thin sheet elasticity simulations suggest that the scaled-down ripples originate from the interplay between substrate adhesion, in-plane strain, and circular symmetry. The optical forging technique thus offers an accurate way to modify and shape two-dimens…
Binding energies and pairing gaps in semi-magic nuclei obtained using new regularized higher-order EDF generators
2016
We present results of the Hartree-Fock-Bogolyubov calculations performed using nuclear energy density functionals based on regularized functional generators at next-to-leading and next-to-next-to-leading order. We discuss properties of binding energies and pairing gaps determined in semi-magic spherical nuclei. The results are compared with benchmark calculations performed for the functional generator SLyMR0 and functional UNEDF0.
Effects of Silver Doping on the Geometric and Electronic Structure and Optical Absorption Spectra of the Au_{25-n}Ag_{n}(SH)_{18}^{-} (n = 1, 2, 4, 6…
2012
The effect of silver doping of the Au25(SH)18– nanoparticle is studied by investigating Au25–nAgn(SH)18– (n = 1, 2, 4, 6, 8, 10, 12) systems using DFT. For n = 1, doping of the icosahedral shell of the metal core is energetically more favorable than doping of the metal–thiolate units or the center of the core. For n ≥ 2, only doping of the core surface is considered, and arrangements where the silver dopants are in close proximity tend to be slightly less favorable. However, energy differences are small, and all conformations are accessible under experimental conditions. Boltzmann-averaged excitation spectra for these systems show similar features to the undoped Au25(SH)18–. The main differ…
Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd2@C78]− and [Gd2@C80]−
2017
The magnetic properties and electronic structure of the ground and excited states of two recently characterized endohedral metallo-fullerenes, [Gd2@C78]- (1) and [Gd2@C80]- (2), have been studied by theoretical methods. The systems can be considered as [Gd2]5+ dimers encapsulated in a fullerene cage with the fifteen unpaired electrons ferromagnetically coupled into an S = 15/2 high-spin configuration in the ground state. The microscopic mechanisms governing the Gd-Gd interactions leading to the ferromagnetic ground state are examined by a combination of density functional and ab initio calculations and the full energy spectrum of the ground and lowest excited states is constructed by means …
Nuclear modification of forward Drell-Yan production at the LHC
2017
Forward Drell-Yan production at high energy can provide important constraints on gluon densities at small $x$, in the saturation regime. In this work we focus on the nuclear modification of this process, which could be measured at the LHC in the near future. For this we employ the color dipole approach, using the optical Glauber model to relate the dipole cross section of a nucleus to the one of a proton. Combining these results with our earlier results for forward $J/\psi$ production, we compute the ratio of the nuclear modification factors of these two processes. This observable was recently suggested as a way to distinguish between initial and final state effects in forward particle prod…
Forward rapidity isolated photon production in proton-nucleus collisions
2018
We calculate isolated photon production at forward rapidities in proton-nucleus collisions in the Color Glass Condensate framework. Our calculation uses dipole cross sections solved from the running coupling Balitsky-Kovchegov equation with an initial condition fit to deep inelastic scattering data and extended to nuclei with an optical Glauber procedure that introduces no additional parameters beyond the basic nuclear geometry. We present predictions for future forward RHIC and LHC measurements. The predictions are also compared to updated results for the nuclear modification factors for pion production, Drell-Yan dileptons and $J/\psi$ mesons in the same forward kinematics, consistently c…