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Results for “time- dependent random phase approximation”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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15 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Production of neutron-rich heavy nuclei in deep-inelastic 208 Pb + 208 Pb collisions within the stochastic mean-field theory

In deep-inelastic collisions of heavy nuclei, reaction products with a wide range of mass and charge are produced. Such collisions been considered as a possible way to produce superheavy nuclei, as an alternative to fusion reactions. To provide reliable theoretical predictions, it is desired to develop microscopic approaches that correctly and accurately describe nucleon transfer processes in dissipative collisions of heavy nuclei. The purpose of the present work is (1) to investigate the mechanism of nucleon transfers in dissipative collisions of two heavy nuclei, and (2) to explore possible pathways to produce neutron-rich heavy nuclei, through detailed theoretical analyses of fluctuations and correlations in nucleon transfers in 208 Pb + 208 Pb reactions. Three-dimensional time-dependent Hartree-Fock (TDHF) calculations are performed for the collisions of 208 Pb + 208 Pb at 𝐸 c.m. = 832, 936, and 1040 MeV, using the Skyrme SLy4d energy density functional. To calculate fluctuations and correlations in nucleon transfers, we employ the stochastic mean-field (SMF) theory, and the results are compared with another theoretical framework currently available, the time-dependent random phase approximation (TDRPA). Primary and secondary production cross sections are calculated with the SMF theory combined with a statistical model, GEMINI ++ . Using information of nucleon flow across a neck of colliding nuclei in TDHF calculations, we solve quantal diffusion equations for fluctuations and correlations in nucleon transfers based on the SMF theory. From the SMF calculations, we obtain the time evolution of diffusion coefficients as well as fluctuations and correlations in nucleon transfers for a range of initial orbital angular momenta. We compare the results of the SMF calculations with those of TDRPA, showing that TDRPA tends to predict substantially larger fluctuations and correlations in strongly damped collisions of heavy nuclei, which exhibit complex initial angular momentum dependence, while the SMF results provide almost constant (stable) values. Using the obtained fluctuations and correlations, we calculate primary and secondary production cross sections for the 208 Pb + 208 Pb collisions. From the results, we find that both lighter and heavier reaction products as compared to 208 Pb are produced for a wide region in the 𝑁−𝑍 plane as primary products, thanks to the quantal diffusion mechanism in the dissipative collisions. However, we show that cross sections for production of heavy nuclei with 𝑍 ≳ 90 or 𝑁 ≳ 135 are washed out due to secondary particle evaporation and/or fission processes. On the other hand, we find that there remain sizable cross sections for production of neutron-rich nuclei along 𝑁 = 126 with 𝑍< 82, even after secondary disintegration processes. We demonstrate that the secondary production cross sections depend weakly on incident energies, but lower (higher) energy is slightly preferred for production of nuclei with smaller (larger) atomic numbers as compared to 𝑍 = 82. Here, based on the microscopic SMF calculations, it has been shown that deep-inelastic collisions of heavy nuclei, such as 208 Pb + 208 Pb examined in this study, can be a promising means to produce neutron-rich heavy nuclei along 𝑁=126. Discrepancies between the SMF and TDRPA approaches are left unsolved for future investigations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Microscopic predictions for the production of neutron-rich nuclei in the reaction Yb 176 + Yb 176

Background: Production of neutron-rich nuclei is of vital importance to both understanding nuclear structure far from stability and to informing astrophysical models of the rapid neutron capture process (r-process). Multinucleon transfer (MNT) in heavy-ion collisions offers a possibility to produce neutron-rich nuclei far from stability. Purpose: The 176 Yb + 176 Yb reaction has been suggested as a potential candidate to explore the neutron-rich region surrounding the principal fragments. The current study has been conducted with the goal of providing guidance for future experiments wishing to study this (or similar) system. Methods: Time-dependent Hartree-Fock (TDHF) and its time-dependent random-phase approximation (TDRPA) extension are used to examine both scattering and MNT characteristics in 176 Yb + 176 Yb. TDRPA calculations are performed to compute fluctuations and correlations of the neutron and proton numbers, allowing for estimates of primary fragment production probabilities. Results: Both scattering results from TDHF and transfer results from the TDRPA are presented for different energies, orvientations, and impact parameters. In addition to fragment composition, scattering angles and total kinetic energies, as well as correlations between these observables are presented. Conclusions: 176 Yb + 176 Yb appears to be an interesting probe for the midmass neutron-rich region of the chart of nuclides. Lastly, the predictions of both TDHF and TDRPA are speculative, and will benefit from future experimental results to test the validity of this approach to studying MNT in heavy, symmetric collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Timescales of Quantum Equilibration, Dissipation and Fluctuation in Nuclear Collisions

Understanding the dynamics of equilibration processes in quantum systems as well as their interplay with dissipation and fluctuation is a major challenge in quantum many-body theory. The timescales of such processes are investigated in collisions of atomic nuclei using fully microscopic approaches. Findings from time-dependent Hartree-Fock and time-dependent random-phase approximation calculations are compared for 13 systems over a broad range of energies. The timescale for full mass equilibration ( ~ 2 × 10 - 20 s ) is found to be much larger than timescales for neutron-to-proton equilibration, kinetic energy, and angular momentum dissipations which are on the order of 10 - 21 s . Fluctuations of mass numbers in the fragments and correlations between their neutron and proton numbers build up within only a few 10 - 21 s . This suggests that dissipation is basically not impacted by mass equilibration, but is mostly driven by the exchange of nucleons between the fragments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Attosecond time delay in atomic photoionization: Angular-dependent transition from dipole to quadrupole and spin-flip dynamics

The angular distribution of attosecond Wigner time delay has been investigated including both quadrupole and relativistic effects using the relativistic-random-phase approximation that is based on the Dirac equation and includes significant aspects of many-body correlations. Here the results show a dramatic evolution of the time delay from (essentially nonrelativistic) dipole to quadrupole and spin-flip dynamics as a function of angle, thereby providing a venue for studying these interactions at the attosecond level.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Magnetic dipole γ-ray strength functions in the crossover from spherical to deformed neodymium isotopes

We calculate the magnetic dipole $\gamma$-ray strength functions in a chain of even-mass neodymium isotopes $^{144-152}$Nd in the framework of the configuration-interaction (CI) shell model. We infer the strength function by applying the maximum entropy method (MEM) to the exact imaginary-time response function calculated with the shell-model Monte Carlo (SMMC) method. The success of the MEM depends on the choice of a good strength function as a prior distribution. We investigate two choices for the prior strength function: the static path approximation (SPA) and the quasiparticle random-phase approximation (QRPA). We find that the QRPA is a better approximation at low temperatures (i.e., near the ground state), while the SPA is a better choice at finite temperatures. We identify a low-energy enhancement (LEE) in the MEM deexcitation $M1$ strength functions of the even-mass neodymium isotopes and compare with recent experimental results for the total deexcitation $\gamma$-ray strength functions. The LEE is already seen in the SPA strength function but not in the QRPA strength function, indicating the importance of large-amplitude static fluctuations around the mean field in reproducing the LEE. Our method is currently the only one which can reproduce LEE in heavy open-shell nuclei where conventional CI shell model calculations are prohibited. With the onset of deformation as number of neutrons increases along the chain of neodymium isotopes, we observe that some of the LEE strength transfers to a low-energy excitation, which we interpret as a finite-temperature ``scissors'' mode. Here, we also observe a finite-temperature spin-flip mode.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Revisiting superconductivity in the extended one-band Hubbard model: Pairing via spin and charge fluctuations

The leading superconducting instabilities of the two-dimensional extended repulsive one-band Hubbard model within spin-fluctuation pairing theory depend sensitively on electron density, band, and interaction parameters. We map out the phase diagrams within a random-phase-approximation spin- and charge-fluctuation approach, and find that while B 1g (d x 2 –y 2 ) and B 2g (d xy ) pairing dominates in the absence of repulsive longer-range Coulomb interactions V NN , the latter induces pairing in other symmetry channels, including, e.g., A 2g (g-wave), nodal A 1g (extended s-wave), or nodal E u (p-wave) spin-triplet superconductivity. At the lowest temperatures, transition boundaries in the phase diagrams between symmetry-distinct spin-singlet orders generate complex time-reversal symmetry broken superpositions. By contrast, we find that boundaries between singlet and triplet regions are characterized by first-order transitions. Finally, motivated by recent photoemission experiments, we have determined the influence of an additional explicitly attractive nearest-neighbor interaction, V NN < 0, on the superconducting gap structure. Furthermore, depending on the electronic filling, such an attraction boosts E u (p-wave) spin-triplet or B 1g (d x 2 –y 2 ) spin-singlet ordering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

First-principles modeling of plasmons in aluminum under ambient and extreme conditions

The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic scattering diagnostics in many experiments. In this work, we highlight the utility of linear response time-dependent density functional theory (LR-TDDFT) as a first-principles framework for consistently modeling plasmon properties. We provide a comprehensive analysis of plasmons in aluminum from ambient to warm dense matter conditions and assess typical properties such as the dynamical structure factor, the plasmon dispersion, and the plasmon lifetime. We compare our results with scattering measurements and with other TDDFT results as well as models such as the random phase approximation, the Mermin approach, and the dielectric function obtained using static local field corrections of the uniform electron gas parametrized from path-integral Monte Carlo simulations. We conclude that results for the plasmon dispersion and lifetime are inconsistent between experiment and theories and that the common practice of extracting and studying plasmon dispersion relations is an insufficient procedure to capture the complicated physics contained in the dynamic structure factor in its full breadth.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation

The study of photochemical reaction dynamics requires accurate as well as computationally efficient electronic structure methods for the ground and excited states. While time-dependent density functional theory (TDDFT) is not able to capture static correlation, complete active space self-consistent field methods neglect much of the dynamic correlation. Hence, inexpensive methods that encompass both static and dynamic electron correlation effects are of high interest. Here, we revisit hole–hole Tamm–Dancoff approximated (hh-TDA) density functional theory for this purpose. The hh-TDA method is the hole–hole counterpart to the more established particle–particle TDA (pp-TDA) method, both of which are derived from the particle–particle random phase approximation (pp-RPA). In hh-TDA, the N-electron electronic states are obtained through double annihilations starting from a doubly anionic (N+2 electron) reference state. In this way, hh-TDA treats ground and excited states on equal footing, thus allowing for conical intersections to be correctly described. Furthermore, the treatment of dynamic correlation is introduced through the use of commonly employed density functional approximations to the exchange-correlation potential. Additionally, we show that hh-TDA is a promising candidate to efficiently treat the photochemistry of organic and biochemical systems that involve several low-lying excited states—particularly those with both low-lying ππ* and nπ* states where inclusion of dynamic correlation is essential to describe the relative energetics. In contrast to the existing literature on pp-TDA and pp-RPA, we employ a functional-dependent choice for the response kernel in pp- and hh-TDA, which closely resembles the response kernels occurring in linear response and collinear spin-flip TDDFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Continuum contribution to charged-current absorption of low-energy $ν_e$ on $^{40}$Ar

Accurate modeling of the absorption of tens-of-MeV $ν_e$ on $^{40}$Ar is needed to enable measurements of astrophysical neutrinos using large liquid argon time projection chamber (LArTPC) detectors, such as those planned for the Deep Underground Neutrino Experiment (DUNE). We revisit the MARLEY neutrino interaction model used in present estimates of DUNE sensitivity to supernova and solar neutrino signals. Multiple theoretical refinements are pursued, especially in the unbound continuum region of nuclear excitation energy. Inclusive charged-current neutrino-argon cross sections are calculated using a hybrid strategy. Nuclear transitions to unbound states are treated using a Hartree-Fock Continuum Random Phase Approximation (HF-CRPA) model, including forbidden contributions. Allowed transitions to low-lying discrete levels are also included using indirect measurements and approximate corrections for the momentum transfer dependence. Exclusive predictions are obtained by coupling these calculations with a statistical nuclear de-excitation model. The impact on observables of interest for DUNE and similar experiments is examined in terms of both total and differential cross sections. Our refined calculations predict a lower allowed portion of the cross section relative to the prior MARLEY model. At neutrino energies appreciably below 100 MeV, the inclusion of forbidden transitions does not fully compensate for the loss of allowed strength. For a representative neutrino burst from a galactic core-collapse supernova, our results suggest that MARLEY 1.2.0 overestimates the event yield in a DUNE-like detector by approximately 20%. However, because this overestimation is more severe at backwards angles, use of the charged-current $ν_e$-$^{40}$Ar reaction for supernova pointing may be more feasible than previously expected.

Gardiner, Steven [Fermilab]↗
DOE OSTI2020

Ultrafast nonequilibrium evolution of excitonic modes in semiconductors

We study the time evolution of excitonic states after photoexcitation in the one-dimensional spinless extended Falicov-Kimball model. Several numerical methods are employed and benchmarked against each other: time-dependent mean-field simulations, the second-Born approximation (2BA) within the Kadanoff-Baym formalism, the generalized Kadanoff-Baym ansatz (GKBA) implemented with the 2BA, and the infinite time-evolving block decimation (iTEBD) method. It is found that the GKBA gives the best agreement with iTEBD and captures the relevant physics. Excitations to the particle-hole continuum and resonant excitations of the equilibrium exciton result in a qualitatively different dynamics. In the former case, the exciton binding energy remains positive and the frequency of the corresponding coherent oscillations is smaller than the band gap. On the other hand, resonant excitations trigger a collective mode whose frequency is larger than the band gap. We discuss the origin of these different behaviors by evaluating the nonequilibrium susceptibility using the nonthermal distribution and a random phase approximation. We note the peculiar mode with frequency larger than the band gap is associated with a partial population inversion with a sharp energy cutoff. We also discuss the effects of the cooling by a phonon bath. We demonstrate the real-time development of coherence in the polarization, which indicates excitonic condensation out of equilibrium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Fluctuation-driven excess noise near superconducting phase transition

We discuss intrinsic mechanisms of nonequilibrium excess noise in superconducting devices and transition edge sensors. In particular, we present an overview of fluctuation-driven contributions to the current noise in the vicinity of the superconducting transition. We argue that sufficiently close to the critical temperature fluctuations of conductivity may become correlated provided that the rate of quasiparticle relaxation is slow as compared to dynamics of superconducting fluctuations. In this regime, fluctuations of conductivity adiabatically follow the fluctuations of the electron distribution. This leads to a substantial enhancement of current noise. Here, the corresponding spectral power density of noise has a Lorentzian shape in the frequency domain while its magnitude scales proportionally to the inelastic relaxation time. It also sensitively depends on the dephasing and Ginzburg–Landau timescales. Further estimates suggest that this mechanism dominates over the conventional temperature fluctuations in the same range of parameters. To describe these effects microscopically, we use the nonequilibrium Keldysh technique in the semiclassical approximation of superconductivity with Boltzmann–Langevin random forces to account for correlations of fluctuations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Random Phase Approximation Correlation Energy Using Real-Space Density Functional Perturbation Theory

We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn–Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In particular, we employ a cubic-scaling formalism based on density functional perturbation theory that circumvents the calculation of the response function matrix, instead relying on the ability to compute its product with a vector through the solution of the associated Sternheimer linear systems. We develop a large-scale parallel implementation of this formalism using the subspace iteration method in conjunction with the spectral quadrature method while employing the Kronecker product-based method for the application of the Coulomb operator and the conjugate orthogonal conjugate gradient method for the solution of the linear systems. We demonstrate convergence with respect to key parameters and verify the method’s accuracy by comparing with plane-wave results. We show that the framework achieves good strong scaling to many thousands of processors, reducing the time to solution for a lithium hydride system with 128 electrons to around 150 s on 4608 processors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula

Here, we study ab initio approaches for calculating x-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula that expresses the inelastic contribution in terms of the dielectric function. We study the electronic dynamic structure factor computed from the Mermin dielectric function using an ab initio electron-ion collision frequency in comparison to computations using a linear-response time-dependent density functional theory (LR-TDDFT) framework for hydrogen and beryllium and investigate the dispersion of free-free and bound-free contributions to the scattering signal. A separate treatment of these contributions, where only the free-free part follows the Mermin dispersion, shows good agreement with LR-TDDFT results for ambient-density beryllium, but breaks down for highly compressed matter where the bound states become pressure ionized. LR-TDDFT is used to reanalyze x-ray Thomson scattering experiments on beryllium demonstrating strong deviations from the plasma conditions inferred with traditional analytic models at small scattering angles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

The Novel Hybrid Ab Initio Model of High-Performance Structural Alloys Design for Fossil Energy Power Plants

The current project developed a novel HT-CALPHAD/DFT approach, which can quickly design new high-performance structural alloys for the application of FE power plants. The PI will mainly take charge of high-throughput DFT simulations and computational thermodynamics of the selected multicomponent alloy systems for the FE power plant applications. At the end of the project, a novel hybrid model based on high throughput CALPHAD/DFT simulations and computational thermodynamics will be developed to provide guidance on how to identify multi-component new high-performance structural alloys with much less computational effort needed. It will address the extensive computation time needed for DFT on the new alloys design. In addition, it will also address the well-known headache of DFT, i.e. how to make the accurate prediction of the high-temperature equilibria. The novel hybrid model the PI proposed will not only be applied to the design of high-performance structural alloys in FE power plants but in many different applications, such as nuclear reactors. This hybrid modeling approach includes four sections: 1) HT-CALPHAD modeling of Al-Co-Cr-Ni-Fe system with FCC and BCC phase. In this section, 3561 non-equiatomic compositions were randomly generated in order to investigate the phase stability of single FCC and BCC phases. Meanwhile, we proposed a data screening procedure to screen out the good candidates within these compositions, considering the temperature range, average density, and melting temperature, etc. 2) Investigation of FCC-Cr lattice stability in Fe-Cr system. We systematically assessed the reliability of FCC-Cr lattice stability derived by DFT and CALPHAD approaches. Meanwhile, the Fe-Cr binary system was chosen as a case study to verify the Cr lattice stability obtained by both approaches. 3) High-throughput DFT modeling on elastic properties of Al-Co-Cr-Ni-Fe systems. We predicted and established the FCC quinary elastic constant database of the Al-Co-Cr-Fe-Ni systems at 0K by using special quasi-random structure (SQS) approach. The predictions will start with pure elements of Al-Co-Cr-Fe-Ni system and will be continued with binaries, ternaries, quaternaries, and finally the quinary compositions. 3) Modeling of temperature-dependent elastic properties in Al-Co-Cr-Ni-Fe systems. In this part, we predict the thermal expansion coefficient and elastic stiffness coefficient as a function of temperature by applying quasiharmonic approximation. With this approach, the elastic properties of HEAs at elevate temperature can be estimated.

01 COAL, LIGNITE, AND PEAT↗