arXiv subjects

G. F. Bertsch

Publications and source records attributed to G. F. Bertsch.

At least 55 records · Page 3Linked to original sources

arXiv2015

Benchmarking mean-field approximations to level densities

We assess the accuracy of finite-temperature mean-field theory using as a standard the Hamiltonian and model space of the shell model Monte Carlo calculations. Two examples are considered: the nucleus $^{162}$Dy, representing a heavy deformed nucleus, and $^{148}$Sm, representing a nearby heavy spherical nucleus with strong pairing correlations. The errors inherent in the finite-temperature Hartree-Fock and Hartree-Fock-Bogoliubov approximations are analyzed by comparing the entropies of the grand canonical and canonical ensembles, as well as the level density at the neutron resonance threshold, with shell model Monte Carlo (SMMC) calculations, which are accurate up to well-controlled statistical errors. The main weak points in the mean-field treatments are seen to be: (i) the extraction of number-projected densities from the grand canonical ensembles, and (ii) the symmetry breaking by deformation or by the pairing condensate. In the absence of a pairing condensate, we confirm that the usual saddle-point approximation to extract the number-projected densities is not a significant source of error compared to other errors inherent to the mean-field theory. We also present an alternative formulation of the saddle-point approximation that makes direct use of an approximate particle-number projection and avoids computing the usual three-dimensional Jacobian of the saddle-point integration. We find that the pairing condensate is less amenable to approximate particle-number projection methods due to the explicit violation of particle-number conservation in the pairing condensate. Nevertheless, the Hartree-Fock-Bogoliubov theory is accurate to less than one unit of entropy for $^{148}$Sm at the neutron threshold energy, which is above the pairing phase transition.

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arXiv2015

A new approach to barrier-top fission dynamics

We proposed a calculational framework for describing induced fission that avoids the Bohr-Wheeler assumption of well-defined fission channels. The building blocks of our approach are configurations that form a discrete, orthogonal basis and can be characterized by both energy and shape. The dynamics is to be determined by interaction matrix elements between the states rather than by a Hill-Wheeler construction of a collective coordinate. Within our approach, several simple limits can be seen: diffusion; quantized conductance; and ordinary decay through channels. The specific proposal for the discrete basis is to use the $K^π$ quantum numbers of the axially symmetric Hartree-Fock approximation to generate the configurations. Fission paths would be determined by hopping from configuration to configuration via the residual interaction. We show as an example the configurations needed to describe a fictitious fission decay $^{32}{\rm S} \rightarrow ^{16}{\rm O} + ^{16}{\rm O}$. We also examine the geometry of the path for fission of $^{236}$U, measuring distances by the number of jumps needed to go to a new $K^π$ partition.

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arXiv2015

Benchmarking Nuclear Fission Theory

We suggest a small set of fission observables to be used as test cases for validation of theoretical calculations. The purpose is to provide common data to facilitate the comparison of different fission theories and models. The proposed observables are chosen from fission barriers, spontaneous fission lifetimes, fission yield characteristics, and fission isomer excitation energies.

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arXiv2014

Nuclear fission as resonance-mediated conductance

For 75 years the theory of nuclear fission has been based on the existence of a collective coordinate associated with the nuclear shape, an assumption required by the Bohr-Wheeler formula as well as by the R-matrix theory of fission. We show that it is also possible to formulate the theory without the help of collective coordinates. In the new formulation, fission is facilitated by individual states in the barrier region rather than channels over the barrier. In a certain limit the theory reduces to a formula closely related to the formula for electronic conductance through resonant tunneling states. In contrast, conduction through channels gives rise to a staircase excitation function that is well-known in nanoscale electronics but has never been seen in nuclear fission.

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arXiv2014

Time-dependent density functional theory of high-intensity, short-pulse laser irradiation on insulators

We calculate the energy deposition by very short laser pulses in SiO_2 (alpha-quartz) with a view to establishing systematics for predicting damage and nanoparticle production. The theoretical framework is time-dependent density functional theory, implemented by the real-time method in a multiscale representation. For the most realistic simulations we employ a meta-GGA Kohn-Sham potential similar to that of Becke and Johnson. We find that the deposited energy in the medium can be accurately modeled as a function of the local electromagnetic pulse fluence. The energy-deposition function can in turn be quite well fitted to the strong-field Keldysh formula for a range of intensities from below the melting threshold to well beyond the ablation threshold. We find reasonable agreement between the damage threshold and the energy required to melt the substrate. The ablation threshold estimated by the energy to convert the substrate to an atomic fluid is higher than the measurement, indicating significance of nonthermal nature of the process. A fair agreement is found for the depth of the ablation.

cond-mat.mtrl-sci↗

arXiv2014

Nuclear deformation at finite temperature

Deformation, a key concept in our understanding of heavy nuclei, is based on a mean-field description that breaks the rotational invariance of the nuclear many-body Hamiltonian. We present a method to analyze nuclear deformations at finite temperature in a framework that preserves rotational invariance. The auxiliary-field Monte-Carlo method is used to generate the statistical ensemble and calculate the probability distribution associated with the quadrupole operator. Applying the technique to nuclei in the rare-earth region, we identify model-independent signatures of deformation and find that deformation effects persist to higher temperatures than the spherical-to-deformed shape phase-transition temperature of mean-field theory.

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arXiv2014

Combinatorial level densities by the real-time method

Levels densities of independent-particle Hamiltonians can be calculated easily by using the real-time representation of the evolution operator together with the fast Fourier transform. We describe the method and implement it with a set of Python programs. Examples are provided for the total and partial levels densities of a heavy deformed nucleus (Dy-164). The partial level densities that may be calculated are the projected ones on neutron number, proton number, azimuthal angular momentum, and parity.

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arXiv2013

Spin constraints on nuclear energy density functionals

The Gallagher-Moszkowski rule in the spectroscopy of odd-odd nuclei imposes a new spin constraint on the energy functionals for self-consistent mean field theory. The commonly used parameterization of the effective three-body interaction in the Gogny and Skyrme families of energy functionals is ill-suited to satisfy the spin constraint. In particular, the Gogny parameterization of the three-body interaction has the opposite spin dependence to that required by the observed spectra. The two-body part has a correct sign, but in combination the rule is violated as often as not. We conclude that a new functional form is needed for the effective three-body interaction that can take into better account the different spin-isospin channels of the interaction.

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arXiv2013

Time-dependent density functional theory for X-ray near-edge spectroscopy

We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one Slater determinant to two. The equations of motion derived from Dirac's variational principle provide an exact solution for the linear response when the interaction Hamiltonian has only a core-electron field. The equations can be solved numerically nearly as easily as the ordinary real-time time-dependent Kohn-Sham equations. We carry out the solution under conditions that permit comparison with the expected power-law behavior. Our extracted power-law exponents are similar to those derived by Nozieres and DeDominicis, but are not in quantitative agreement. We argue that our calculational method can be readily generalized to density functionals that take into account the more general electron-electron interactions that are needed for treating dynamic effects such as plasmon excitations.

cond-mat.str-el↗

arXiv2013

Dielectric response of laser-excited silicon

We calculate the dielectric response of crystalline silicon following irradiation by a high-intensity laser pulse, modeling the dynamics by time-dependent density functional theory (TDDFT). The pump-probe measurements are numerically simulated by solving the time-dependent Kohn-Sham equation with the pump and probe fields included as external fields. As expected, the excited silicon shows features of a particle-hole plasma in its response. We compare the calculated response with a thermal model and with a simple Drude model. The thermal model requires only a static DFT calculation to prepare electronically excited matter and agrees rather well with the TDDFT for the same particle-hole density. The Drude model with two fitted parameters (electron effective mass and collision time) also shows fair agreement at the lower excitation energies; the fitted effective masses are consistent with carrier-band dispersions. The extracted Drude lifetimes range from 6 fs at weak pumping fields to much lower values at high fields. However, we find that the Drude model does not give a good fit to the imaginary dielectric function at the highest fields. Comparing the thermal model with the Drude, we find that the extracted lifetimes are in the same range, 1-13 fs depending on the temperature. These short Drude lifetimes show that strong damping is possible in the TDDFT, despite the absence of electron scattering. One significant difference between the TDDFT response and the other models is that the response to the probe pulse depends on the polarization of the pump pulse. We also find that the imaginary part of the dielectric function can be negative, particularly for the parallel polarization of pump and probe fields.

cond-mat.mtrl-sci↗

arXiv2012

Pairing gaps in Hartree-Fock Bogoliubov theory with the Gogny D1S interaction

As part of a program to study odd-A nuclei in the Hartree-Fock-Bogoliubov (HFB) theory, we have developed a new calculational tool to find the HFB minima of odd-A nuclei based on the gradient method and using interactions of Gogny's form. The HFB minimization includes both time-even and time-odd fields in the energy functional, avoiding the commonly used "filling approximation". Here we apply the method to calculate neutron pairing gaps in some representative isotope chains of spherical and deformed nuclei, namely the Z=8,50 and 82 spherical chains and the Z=62 and 92 deformed chains. We find that the gradient method is quite robust, permitting us to carry out systematic surveys involving many nuclei. We find that the time-odd field does not have large effect on the pairing gaps calculated with the Gogny D1S interaction. Typically, adding the T-odd field as a perturbation increases the pairing gap by ~100 keV, but the re-minimization brings the gap back down. This outcome is very similar to results reported for the Skyrme family of nuclear energy density functionals. Comparing the calculated gaps with the experimental ones, we find that the theoretical errors have both signs implying that the D1S interaction has a reasonable overall strength. However, we find some systematic deficiencies comparing spherical and deformed chains and comparing the lighter chains with the heavier ones. The gaps for heavy spherical nuclei are too high, while those for deformed nuclei tend to be too low. The calculated gaps of spherical nuclei show hardly any A-dependence, contrary to the data. Inclusion of the T-odd component of the interaction does not change these qualitative findings.

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arXiv2012

Electromagnetic transition strengths in soft deformed nuclei

Spectroscopic observables such as electromagnetic transitions strengths can be related to the properties of the intrinsic mean-field wave function when the latter are strongly deformed, but the standard rotational formulas break down when the deformation decreases. Nevertheless there is a well-defined, non-zero, spherical limit that can be evaluated in terms of overlaps of mean-field intrinsic deformed wave functions. We examine the transition between the spherical limit and strongly deformed one for a range of nuclei comparing the two limiting formulas with exact projection results. We find a simple criterion for the validity of the rotational formula depending on $<Δ\vec{J}^2>$, the mean square fluctuation in the angular momentum of the intrinsic state. We also propose an interpolation formula which describes the transition strengths over the entire range of deformations, reducing to the two simple expressions in the appropriate limits.

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arXiv2012

Nonadiabatic generation of coherent phonons

The time-dependent density functional theory (TDDFT) is the leading computationally feasible theory to treat excitations by strong electromagnetic fields. Here the theory is applied to coherent optical phonon generation produced by intense laser pulses. We examine the process in the crystalline semimetal antimony (Sb), where nonadiabatic coupling is very important. This material is of particular interest because it exhibits strong phonon coupling and optical phonons of different symmetries can be observed. The TDDFT is able to account for a number of qualitative features of the observed coherent phonons, despite its unsatisfactory performance on reproducing the observed dielectric functions of Sb. A simple dielectric model for nonadiabatic coherent phonon generation is also examined and compared with the TDDFT calculations.

cond-mat.mtrl-sci↗

arXiv2012

Pairing in finite systems: beyond the HFB theory

The Hartree-Fock-Bogoliubov approximation is very useful for treating both long- and short-range correlations in finite quantum fermion systems, but it must be extended in order to describe detailed spectroscopic properties. One problem is the symmetry-breaking character of the HFB approximation. We present a general and systematic way to restore symmetries and to extend the configuration space using pfaffian formulas for the many-body matrix elements. The advantage of those formulas is that the sign of the matrix elements is unambiguously determined. It is also helpful to extend the space of configurations by constraining the HFB solutions in some way. A powerful method for finding these constrained solutions is the gradient method, based on the generalized Thouless transformation. The gradient method also preserves the number parity of the Bogoliubov transformation, which facilitates the application of the theory to systems with odd particle number.

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arXiv2012

Nuclear pairing: basic phenomena revisited

I review the phenomena associated with pairing in nuclear physics, most prominently the ubiquitous presence of odd-even mass differences and the properties of the excitation spectra, very different for even-even and odd-A nuclei. There are also significant dynamical effects of pairing, visible in the inertias associated with nuclear rotation and large-amplitude shape deformation.

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arXiv2012

Pairing dynamics in particle transport

We analyze the effect of pairing on particle transport in time-dependent theories based on the Hartree-Fock-Bogoliubov (HFB) or BCS approximations. The equations of motion for the HFB density matrices are unique and the theory respects the usual conservation laws defined by commutators of the conserved quantity with the Hamiltonian. In contrast, the theories based on the BCS approximation are more problematic. In the usual formulation of TDHF+BCS, the equation of continuity is violated and one sees unphysical oscillations in particle densities. This can be ameliorated by freezing the occupation numbers during the evolution in TDHF+BCS, but there are other problems with the BCS that make it doubtful for reaction dynamics. We also compare different numerical implementations of the time-dependent HFB equations. The equations of motion for the $U$ and $V$ Bogoliubov transformations are not unique, but it appears that the usual formulation is also the most efficient. Finally, we compare the time-dependent HFB solutions with numerically exact solutions of the two-particle Schrodinger equation. Depending on the treatment of the initial state, the HFB dynamics produces a particle emission rate at short times similar to that of the Schrodinger equation. At long times, the total particle emission can be quite different, due to inherent mean-field approximation of the HFB theory.

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arXiv2011

Energy spectrum and effective mass using a non-local 3-body interaction

We recently proposed a nonlocal form for the 3-body induced interaction that is consistent with the Fock space representation of interaction operators but leads to a fractional power dependence on the density. Here we examine the implications of the nonlocality for the excitation spectrum. In the two-component weakly interacting Fermi gas, we find that it gives an effective mass that is comparable to the one in many-body perturbation theory. Applying the interaction to nuclear matter, it predicts a large enhancement to the effective mass. Since the saturation of nuclear matter is partly due to the induced 3-body interaction, fitted functionals should treat the effective mass as a free parameter, unless the two- and three-body contributions are determined from basic theory.

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arXiv2011

Symmetry restoration in Hartree-Fock-Bogoliubov based theories

We present a pfaffian formula for projection and symmetry restoration for wave functions of the general Bogoliubov form, including quasiparticle excited states and linear combinations of them. This solves a long-standing problem in calculating states of good symmetry, arising from the sign ambiguity of the commonly used determinant formula. A simple example is given of projecting good particle number and angular momentum from a Bogoliubov wave function in the Fock space of a single j-shell.

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