Stochastic Mean-field Approach Research Articles

A quantal diffusion approach for multinucleon transfer in heavy-ion collisions

The stochastic mean-field (SMF) approach beyond the time-dependent-Hartree-Fock theory is used to explore the primary production cross sections in Ni64+130Te at the bombarding energy Ec.m.=184.3 MeV and Pb206+118Sn at Ec.m.=436.8 MeV. Secondary production cross-sections in the same systems are calculated using a statistical de-excitation model with GEMINI++ code. The obtained results are compared with available experimental data. Analysis employing SMF and GEMINI++ exhibit a good agreement with the experimental data.

Quantal diffusion description of isotope production via the multinucleon transfer mechanism inCa48+U238collisions

As an extension of previous work, we calculate the production cross section of heavy neutron-rich isotopes by employing the quantal diffusion description to $^{48}\mathrm{Ca}+^{238}\mathrm{U}$ collisions. The quantal diffusion is deduced from stochastic mean-field approach, and transport properties are determined in terms of time-dependent single-particle wave functions of the time-dependent Hartree-Fock theory. As a result, the approach allows for prediction of production cross sections without any adjustable parameters. The secondary cross sections by particle emission are calculated with the help of the statistical gemini$++$ code.

Kinetic-energy dissipation and fluctuations in strongly damped heavy-ion collisions within the stochastic mean-field approach

Background: Microscopic mean-field approaches have been successful in describing the most probable reaction outcomes in low-energy heavy-ion reactions. However, those approaches are known to severely underestimate dispersions of observables around the average values that has limited their applicability. Recently it has been shown that a quantal transport approach based on the stochastic mean-field (SMF) theory significantly improves the description, while its application has been limited so far to fragment mass and charge dispersions. Purpose: In this work, we extend the quantal transport approach based on the SMF theory for relative kinetic energy dissipation and angular momentum transfer in low-energy heavy-ion reactions. Results: As the first application of the proposed formalism, we consider the radial linear momentum dispersion, neglecting the coupling between radial and angular momenta. We analyze the total kinetic energy (TKE) distribution of binary reaction products in the $^{136}$Xe+$^{208}$Pb reaction at $E_\mathrm{c.m.}=526$ MeV and compare with experimental data. From time evolution of single-particle orbitals in TDHF, the radial diffusion coefficient is computed on a microscopic basis, while a phenomenological treatment is introduced for the radial friction coefficient. By solving the quantal diffusion equation for the radial linear momentum, the dispersion of the radial linear momentum is obtained, from which one can construct the TKE distribution. We find that the calculations provide a good description of the TKE distribution for large values of energy losses, TKEL $\gtrsim$ 150 MeV. However, the calculations underestimate the TKE distribution for smaller energy losses. Further studies are needed to improve the technical details of calculations. (Shortened due to the word limit)

The NERA model incorporating cellular automata approach and the analysis of the resulting induced stochastic mean field

A stochastic process depicting the spreading dynamics of illicit drug consumption in a given population forms the crux of this work. A probabilistic cellular automaton (PCA) model is developed to examine the effects of the social interactions between nonusers and drug users. The model, called NERA, comprises four classes of individuals, namely, nonuser (N), experimental user (E), recreational user (R), and addict user (A). The stochastic process evolves in time by local transition rules. By means of dynamical simple mean field approximation, a nonlinear system of differential equations illustrating the dynamics of the PCA is obtained. The existence and uniqueness of a positive solution of the model is established, and the fixed points of the system are sought to perform the stability analysis. Furthermore, a stochastic mean field (SMF) approach to the NERA system is introduced. SMF extends the latter model to integrate the stochastic behaviour of drug consumers in a given environment. The SMF system is shown to exhibit a unique global solution which is stochastically ultimately bounded. Simulations of the cellular automaton and mean field analysis are used to study the evolution of the model. Verification and validation are carried out using data available on the consumption of cannabis in the state of Washington (Darnell and Bitney in $${I}-502$$ evaluation and benefit-cost analysis: second required report, Washington state institute for public policy. Technical Report, 2017). These numerical experiments confirm that the NERA model can help in the analysis and quantification of the spatial dynamics of illicit drug usage in a given society and eventually provide insight to policy-makers on different steps to be taken to curb this social epidemic.

Quantum dynamical simulations of intra-chain exciton diffusion in an oligo (para-phenylene vinylene) chain at finite temperature.

We report on quantum dynamical simulations of exciton diffusion in an oligo(para-phenylene vinylene) chain segment with 20 repeat units (OPV-20) at finite temperature, complementary to our recent study of the same system at T = 0 K [R. Binder and I. Burghardt, J. Chem. Phys. 152, 204120 (2020)]. Accurate quantum dynamical simulations are performed using the multi-layer multi-configuration time-dependent Hartree method as applied to a site-based Hamiltonian comprising 20 electronic states of Frenkel type and 460 vibrational modes, including site-local quinoid-distortion modes along with site-correlated bond-length alternation (BLA) modes, ring torsional modes, and an explicit harmonic-oscillator bath. A first-principles parameterized Frenkel-Holstein type Hamiltonian is employed, which accounts for correlations between the ring torsional modes and the anharmonically coupled BLA coordinates located at the same junction. Thermally induced fluctuations of the torsional modes are described by a stochastic mean-field approach, and their impact on the excitonic motion is characterized in terms of the exciton mean-squared displacement. A normal diffusion regime is observed under periodic boundary conditions, apart from transient localization features. Even though the polaronic exciton species are comparatively weakly bound, exciton diffusion is found to be a coherent-rather than hopping type-process, driven by the fluctuations of the soft torsional modes. Similar to the previous observations for oligothiophenes, the evolution for the most part exhibits a near-adiabatic dynamics of local exciton ground states (LEGSs) that adjust to the local conformational dynamics. However, a second mechanism, involving resonant transitions between neighboring LEGSs, gains importance at higher temperatures.

Merging of transport theory with the time-dependent Hartree-Fock approach: Multinucleon transfer in U+U collisions

Multinucleon transfer mechanism in the collision of ${}^{238}\text{U}+{}^{238}\text{U}$ system is investigated at $E_\text{c.m.} =833$ MeV in the framework of the quantal diffusion description based on the stochastic mean-field approach (SMF). Double cross-sections $\sigma(N,Z)$ as a function of the neutron and proton numbers, the cross-sections $\sigma(Z)$ and $\sigma(A)$ as a function of the atomic numbers and the mass numbers are calculated for production of the primary fragments. The calculation indicates the ${}^{238} \text{U}+{}^{238} \text{U}$ system may be located at an unstable equilibrium state at the potential energy surface with a slightly negative curvature along the beta stability line on the $(N,Z)-$plane. This behavior may lead to rather large diffusion along the beta stability direction.

Quantal diffusion approach for multinucleon transfer processes in theNi58,64+Pb208reactions: Toward the production of unknown neutron-rich nuclei

Background: In recent years, substantial efforts have been made for the study of multinucleon transfer reactions at energies around the Coulomb barrier both experimentally and theoretically, aiming at the production of unknown neutron-rich heavy nuclei. It is crucial to provide reliable theoretical predictions based on microscopic theories with sufficient predictive power.Purpose: This paper aims to clarify the applicability of the quantal diffusion approach based on the stochastic mean-field (SMF) theory for multinucleon transfer processes. Isotope production cross sections are evaluated for the reactions of $^{64}\mathrm{Ni}+^{208}\mathrm{Pb}$ at ${E}_{\mathrm{c}.\mathrm{m}.}$ $=$ 268 MeV and $^{58}\mathrm{Ni}+^{208}\mathrm{Pb}$ at ${E}_{\mathrm{c}.\mathrm{m}.}$ $=$ 270 MeV and are compared with available experimental data.Methods: Three-dimensional time-dependent Hartree-Fock (TDHF) calculations are carried out for a range of initial orbital angular momenta with Skyrme SLy4d functional. Quantal diffusion equations, derived based on the SMF theory, for variances and covariance of neutron and proton numbers of reaction products are solved, with microscopic drift and diffusion coefficients obtained from time evolution of occupied single-particle orbitals in TDHF. Secondary de-excitation processes, both particle evaporation and fission, are simulated by a statistical compound-nucleus de-excitation model, gemini++.Results: Dynamics of a fast isospin equilibration process followed by a slow drift toward the mass symmetry are commonly observed, as expected. Various reaction outcomes are evaluated, including average mass and charge numbers of reaction products, total kinetic energy loss (TKEL), scattering angle, contact time, and production cross sections for primary and secondary products. By comparing with the experimental data, we find that SMF and TDHF quantitatively reproduce experimental data for few-nucleon-transfer channels around the average values. In contrast, for many-nucleon-transfer channels, we find that the SMF approach provides much better description of the experimentally measured isotopic distributions. The results underline the importance of beyond-mean-field effects, especially one-body (mean-field) fluctuations and correlations, in describing multinucleon transfer processes. Moreover, through a combined analysis of SMF with a statistical model, gemini++, we find a significant contribution of transfer-induced fission, which is consistent with the experimental observation. In some cases, the SMF approach overestimates the isotopic width, requiring further improvements of the theoretical description. Possible ways to improve the description are discussed.Conclusions: The SMF approach is designed to describe the quantum many-body problem according to an ensemble of mean-field trajectories, taking into account part of many-body correlations in the description. As it requires feasible computational costs comparable to the ordinary TDHF approach, together with further model improvements, it will be a promising tool in the search for optimal reaction conditions to produce yet-unknown neutron-rich heavy nuclei through the multinucleon transfer reaction.

Combining phase-space and time-dependent reduced density matrix approach to describe the dynamics of interacting fermions

The possibility to apply phase-space methods to many-body interacting systems might provide accurate descriptions of correlations with a reduced numerical cost. For instance, the so--called stochastic mean-field phase-space approach, where the complex dynamics of interacting fermions is replaced by a statistical average of mean-field like trajectories is able to grasp some correlations beyond the mean-field. We explore the possibility to use alternative equations of motion in the phase-space approach. Guided by the BBGKY hierarchy, equations of motion that already incorporate part of the correlations beyond mean-field are employed along each trajectory. The method is called Hybrid Phase-Space (HPS) because it mixes phase-space techniques and the time-dependent reduced density matrix approach. The novel approach is applied to the one-dimensional Fermi-Hubbard model. We show that the predictive power is improved compared to the original stochastic mean-field method. In particular, in the weak-coupling regime, the results of the HPS theory can hardly be distinguished from the exact solution even for long time.

Dissipative dynamics within stochastic mean-field approach

The time-dependent Hartree-Fock (TDHF) and density functional theory (DFT) are among the most useful approaches within mean-field theories for studying static and dynamic properties of complex many-body systems in different branches of physics. Despite the fact that they provide a good approximation for the average properties of one-body degrees of freedoms, they are known to fail to include quantal fluctuations of collective observables and they do not provide sufficient dissipation of collective motion. In order to incorporate these missing effects the stochastic mean-field (SMF) approach was proposed (Ayik 2008). In the SMF approach a set of stochastic initial one-body densities are evolved. Each stochastic one-body density matrix consists of a set of stochastic Gaussian random numbers that satisfy the first and second moments of collective one-body observables. Recent works indicate that the SMF approach provides a good description of the dynamics of the nuclear systems (Yilmaz et al. 2018; Ayik et al. 2019). In this work, the one-dimensional Fermi-Hubbard model is simulated with the SMF approach by using different distributions such as Gaussian, uniform, bimodal and two-point distributions. The dissipative dynamics are discussed and the predictive power of the SMF approach with different probability distributions are compared with each other and the exact dynamics. As a result it is shown that by considering different distributions, the predictive power of the SMF approach can be improved.

Impact of initial fluctuations on the dissipative dynamics of interacting Fermi systems: A model case study

Standard methods used for computing the dynamics of a quantum many-body system are the mean-field (MF) approximations such as the time-dependent Hartree-Fock (TDHF) approach. Even though MF approaches are quite successful, they suffer some well-known shortcomings, one of which is insufficient dissipation of collective motion. The stochastic mean-field approach (SMF), where a set of MF trajectories with random initial conditions are considered, is a good candidate to include dissipative effects beyond mean field. In this approach, the one-body density matrix elements are treated initially as a set of stochastic Gaussian c numbers that are adjusted to reproduce first and second moments of collective one-body observables. It is shown that the predictive power of the SMF approach can be further improved by relaxing the Gaussian assumption for the initial probabilities. More precisely, using Gaussian or uniform distributions for the matrix elements generally leads to overdamping for long times, whereas distributions with smaller kurtosis lead to much better reproduction of the long time evolution.

A multiscale procedure based on the stochastic kinetic mean field and the phase-field models for coarsening

We report a quantitative multiscale (MS) procedure based on the recently developed Stochastic Kinetic Mean Field approach (SKMF) [Erdélyi, M. Pasichnyy, V. Bezpalchuk, J. J. Tomán, B. Gajdics, and A. M. Gusak, Comput. Phys. Commun. 204, 31–37 (2016)], combined with the Phase Field model (PFM) and CALPHAD database, to study the nucleation-growth-coarsening process in alloys. The SKMF approach reproduces the nucleation and early growth of precipitates in the matrix, and the PFM then simulates the coarsening of the microstructure. To ensure the consistency of the procedure, the length and time scales of SKMF and PFM are explicitly connected. Moreover, both the effective interaction energies used in the SKMF and the free energy used in the PFM are taken from CALPHAD database. Two different implementations of the procedure are proposed. First, the postnucleation microstructure as provided by SKMF is used as the initial condition for subsequent PFM simulations. Second, only the particle size distribution and particle density are transferred to PFM, thereby giving access to bigger systems. The proposed procedure is tested in the specific case of the Ag-Cu model alloy.

Quantal diffusion approach for multinucleon transfers in Xe + Pb collisions

Employing a quantal diffusion description based on the stochastic mean-field (SMF) approach, we analyze the mass distribution of the primary fragments in the collisions of ${}^{136} \text{Xe}+{}^{208} \text{Pb}$ system at the bombarding energy $E_\text{c.m.} =526$~MeV. This quantal approach provides a good description of the primary fragment distribution without any adjustable parameter, including the effects of shell structure.

Phase competition in solid-state reactive diffusion revisited-Stochastic kinetic mean-field approach.

Kinetic mean-field method for description of diffusion (introduced in 1990 by George Martin) is developed to 3D with the inclusion of the frequency noise. After this, it is applied to modeling of reactive diffusion-formation, competition, and growth of the ordered intermediate phases during interdiffusion. Results seem reasonable; hence, the method can be used for qualitative study of complicated cases of the competitive first-order transitions in closed and open systems with rigid lattices.

NUCLEATION IN METASTABLE SOLID SOLUTION – STOCHASTIC KINETIC MEAN FIELD APPROACH VERSUS CLASSICAL NUCLEATION THEORY

The application of Stochastic Kinetic Mean Field approach to the kinetics of nucleation at the decomposition of supersaturated binary solid solution is presented. The dependencies of incubation time on the noise amplitude and the supersaturation are obtained. SKMF modeling demonstrates the validity of Classical Nucleation Theory. The logarithm of nucleation time is inversely proportional to the squared supersaturation. The logarithm of nucleation time is a linear function of the inverse squared noise amplitude.

Multinucleon transfer in Ni58+Ni60 and Ni60+Ni60 in a stochastic mean-field approach

The multi-nucleon exchange mechanism in ${}^{58} \text{Ni}+{}^{60} \text{Ni}$ and ${}^{60} \text{Ni}+{}^{60}\text{Ni}$ collisions is analyzed in the framework of the stochastic mean-field approach. The results of calculations are compared with the TDRPA calculations and the recent data of ${}^{58} \text{Ni}+{}^{60} \text{Ni}$. A good description of the data and a relatively good agreement with the TDRPA calculations are found.

Quantal diffusion description of multinucleon transfers in heavy-ion collisions

Employing the stochastic mean-field (SMF) approach, we develop a quantal diffusion description of the multi-nucleon transfer in heavy-ion collisions at finite impact parameters. The quantal transport coefficients are determined by the occupied single-particle wave functions of the time-dependent Hartree-Fock equations. As a result, the primary fragment mass and charge distribution functions are determined entirely in terms of the mean-field properties. This powerful description does not involve any adjustable parameter, includes the effects of shell structure and is consistent with the fluctuation-dissipation theorem of the non-equilibrium statistical mechanics. As a first application of the approach, we analyze the fragment mass distribution in $^{48}\mathrm{Ca}+{}^{238}\mathrm{U}$ collisions at the bombarding energy $E_{\text{c.m.}}=193$ MeV and compare the calculations with the experimental data.

Multinucleon transfer in central collisions of U238+U238

Quantal diffusion mechanism of nucleon exchange is studied in the central collisions of $^{238}$U + $^{238}$U in the framework of the stochastic mean-field (SMF) approach. For bombarding energies considered in this work, the di-nuclear structure is maintained during the collision. Hence, it is possible to describe nucleon exchange as a diffusion process for mass and charge asymmetry. Quantal neutron and proton diffusion coefficients, including memory effects, are extracted from the SMF approach and the primary fragment distributions are calculated.

Microscopic Phase-Space Exploration Modeling of ^{258}Fm Spontaneous Fission.

We show that the total kinetic energy (TKE) of nuclei after the spontaneous fission of ^{258}Fm can be well reproduced using simple assumptions on the quantum collective phase space explored by the nucleus after passing the fission barrier. Assuming energy conservation and phase-space exploration according to the stochastic mean-field approach, a set of initial densities is generated. Each density is then evolved in time using the nuclear time-dependent density-functional theory with pairing. This approach goes beyond the mean-field theory by allowing spontaneous symmetry breaking as well as a wider dynamical phase-space exploration leading to larger fluctuations in collective space. The total kinetic energy and mass distributions are calculated. New information on the fission process: fluctuations in scission time, strong correlation between TKE and collective deformation, as well as prescission particle emission, are obtained. We conclude that fluctuations of the TKE and mass are triggered by quantum fluctuations.

Quantal nucleon diffusion: Central collisions of symmetric nuclei

Quantal diffusion mechanism of nucleon exchange is studied in the central collisions of several symmetric heavy-ion collisions in the framework of the Stochastic Mean-Field (SMF) approach. Since at bombarding energies below the fusion barrier, di-nuclear structure is maintained, it is possible to describe nucleon exchange as a diffusion process familiar from deep-inelastic collisions. Quantal diffusion coefficients, including memory effects, for proton and neutron exchanges are extracted microscopically employing the SMF approach. The quantal calculations of neutron and proton variances are compared with the semi-classical results.

A simplified BBGKY hierarchy for correlated fermions from a stochastic mean-field approach

The stochastic mean-field (SMF) approach allows to treat correlations beyond mean-field using a set of independent mean-field trajectories with appropriate choice of fluctuating initial conditions. We show here, that this approach is equivalent to a simplified version of the Bogolyubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy between one-, two-, ..., N-body degrees of freedom. In this simplified version, one-body degrees of freedom are coupled to fluctuations to all orders while retaining only specific terms of the general BBGKY hierarchy. The use of the simplified BBGKY is illustrated with the Lipkin-Meshkov-Glick (LMG) model. We show that a truncated version of this hierarchy can be useful, as an alternative to the SMF, especially in the weak coupling regime to get physical insight in the effect beyond mean-field. In particular, it leads to approximate analytical expressions for the quantum fluctuations both in the weak and strong coupling regime. In the strong coupling regime, it can only be used for short time evolution. In that case, it gives information on the evolution time-scale close to a saddle point associated to a quantum phase-transition. For long time evolution and strong coupling, we observed that the simplified BBGKY hierarchy cannot be truncated and only the full SMF with initial sampling leads to reasonable results.