Engineering topics

Marek, Andreas

Publications and source records attributed to Marek, Andreas.

6 records

DOE OSTI2024

Roadmap on data-centric materials science

Science is and always has been based on data, but the terms ‘data-centric’ and the ‘4th paradigm’ of materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transformative shift towards managing vast data collections, digital repositories, and innovative data analytics methods. The integration of artificial intelligence and its subset machine learning, has become pivotal in addressing all these challenges. This Roadmap on Data-Centric Materials Science explores fundamental concepts and methodologies, illustrating diverse applications in electronic-structure theory, soft matter theory, microstructure research, and experimental techniques like photoemission, atom probe tomography, and electron microscopy. While the roadmap delves into specific areas within the broad interdisciplinary field of materials science, the provided examples elucidate key concepts applicable to a wider range of topics. The discussed instances offer insights into addressing the multifaceted challenges encountered in contemporary materials research.

36 MATERIALS SCIENCE↗

DOE OSTI2020

GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and hermitian eigenproblems

The solution of eigenproblems is often a key computational bottleneck that limits the tractable system size of numerical algorithms, among them electronic structure theory in chemistry and in condensed matter physics. Large eigenproblems can easily exceed the capacity of a single compute node, thus must be solved on distributed-memory parallel computers. We here present GPU-oriented optimizations of the ELPA two-stage tridiagonalization eigensolver (ELPA2). On top of cuBLAS-based GPU offloading, we add a CUDA kernel to speed up the back-transformation of eigenvectors, which can be the computationally most expensive part of the two-stage tridiagonalization algorithm. Furthermore, we benchmark the performance of this GPU-accelerated eigensolver on two hybrid CPU–GPU architectures, namely a compute cluster based on Intel Xeon Gold CPUs and NVIDIA Volta GPUs, and the Summit supercomputer based on IBM POWER9 CPUs and NVIDIA Volta GPUs. Consistent with previous benchmarks on CPU-only architectures, the GPU-accelerated two-stage solver exhibits a parallel performance superior to the one-stage counterpart. Finally, we demonstrate the performance of the GPU-accelerated eigensolver developed in this work for routine semi-local KS-DFT calculations comprising thousands of atoms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

PROGENITOR-DEPENDENT EXPLOSION DYNAMICS IN SELF-CONSISTENT, AXISYMMETRIC SIMULATIONS OF NEUTRINO-DRIVEN CORE-COLLAPSE SUPERNOVAE

We present self-consistent, axisymmetric core-collapse supernova simulations performed with the Prometheus-Vertex code for 18 pre-supernova models in the range of 11–28 M {sub ⊙}, including progenitors recently investigated by other groups. All models develop explosions, but depending on the progenitor structure, they can be divided into two classes. With a steep density decline at the Si/Si–O interface, the arrival of this interface at the shock front leads to a sudden drop of the mass-accretion rate, triggering a rapid approach to explosion. With a more gradually decreasing accretion rate, it takes longer for the neutrino heating to overcome the accretion ram pressure and explosions set in later. Early explosions are facilitated by high mass-accretion rates after bounce and correspondingly high neutrino luminosities combined with a pronounced drop of the accretion rate and ram pressure at the Si/Si–O interface. Because of rapidly shrinking neutron star radii and receding shock fronts after the passage through their maxima, our models exhibit short advection timescales, which favor the efficient growth of the standing accretion-shock instability. The latter plays a supportive role at least for the initiation of the re-expansion of the stalled shock before runaway. Taking into account the effects of turbulent pressure in the gain layer, we derive a generalized condition for the critical neutrino luminosity that captures the explosion behavior of all models very well. We validate the robustness of our findings by testing the influence of stochasticity, numerical resolution, and approximations in some aspects of the microphysics.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Self-sustained asymmetry of lepton-number emission: a new phenomenon during the supernova shock-accretion phase in three dimensions

During the stalled-shock phase of our three-dimensional, hydrodynamical core-collapse simulations with energy-dependent, three-flavor neutrino transport, the lepton-number flux (ν {sub e} minus ν-bar {sub e}) emerges predominantly in one hemisphere. This novel, spherical-symmetry breaking neutrino-hydrodynamical instability is termed LESA for 'Lepton-number Emission Self-sustained Asymmetry'. While the individual ν {sub e} and ν-bar {sub e} fluxes show a pronounced dipole pattern, the heavy-flavor neutrino fluxes and the overall luminosity are almost spherically symmetric. Initially, LESA seems to develop stochastically from convective fluctuations. It exists for hundreds of milliseconds or more and persists during violent shock sloshing associated with the standing accretion shock instability. The ν {sub e} minus ν-bar {sub e} flux asymmetry originates predominantly below the neutrinosphere in a region of pronounced proto-neutron star (PNS) convection, which is stronger in the hemisphere of enhanced lepton-number flux. On this side of the PNS, the mass accretion rate of lepton-rich matter is larger, amplifying the lepton-emission asymmetry, because the spherical stellar infall deflects on a dipolar deformation of the stalled shock. The increased shock radius in the hemisphere of less mass accretion and minimal lepton-number flux ( ν-bar {sub e} flux maximum) is sustained by stronger convection on this side, which is boosted by stronger neutrino heating due to 〈ϵ{sub ν-bar{sub e}}〉>〈ϵ{sub ν{sub e}}〉. Asymmetric heating thus supports the global deformation despite extremely nonstationary convective overturn behind the shock. While these different elements of the LESA phenomenon form a consistent picture, a full understanding remains elusive at present. There may be important implications for neutrino-flavor oscillations, the neutron-to-proton ratio in the neutrino-heated supernova ejecta, and neutron-star kicks, which remain to be explored.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

SASI ACTIVITY IN THREE-DIMENSIONAL NEUTRINO-HYDRODYNAMICS SIMULATIONS OF SUPERNOVA CORES

The relevance of the standing accretion shock instability (SASI) compared to neutrino-driven convection in three-dimensional (3D) supernova-core environments is still highly controversial. Studying a 27 M{sub Sun} progenitor, we demonstrate, for the first time, that violent SASI activity can develop in 3D simulations with detailed neutrino transport despite the presence of convection. This result was obtained with the PROMETHEUS-VERTEX code with the same sophisticated neutrino treatment so far used only in one-dimensional and two-dimensional (2D) models. While buoyant plumes initially determine the nonradial mass motions in the postshock layer, bipolar shock sloshing with growing amplitude sets in during a phase of shock retraction and turns into a violent spiral mode whose growth is only quenched when the infall of the Si/SiO interface leads to strong shock expansion in response to a dramatic decrease of the mass accretion rate. In the phase of large-amplitude SASI sloshing and spiral motions, the postshock layer exhibits nonradial deformation dominated by the lowest-order spherical harmonics (l = 1, m = 0, {+-}1) in distinct contrast to the higher multipole structures associated with neutrino-driven convection. We find that the SASI amplitudes, shock asymmetry, and nonradial kinetic energy in three dimensions can exceed those of the corresponding 2D case during extended periods of the evolution. We also perform parameterized 3D simulations of a 25 M{sub Sun} progenitor, using a simplified, gray neutrino transport scheme, an axis-free Yin-Yang grid, and different amplitudes of random seed perturbations. They confirm the importance of the SASI for another progenitor, its independence of the choice of spherical grid, and its preferred growth for fast accretion flows connected to small shock radii and compact proto-neutron stars as previously found in 2D setups.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

A NEW MULTI-DIMENSIONAL GENERAL RELATIVISTIC NEUTRINO HYDRODYNAMICS CODE OF CORE-COLLAPSE SUPERNOVAE. III. GRAVITATIONAL WAVE SIGNALS FROM SUPERNOVA EXPLOSION MODELS

We present a detailed theoretical analysis of the gravitational wave (GW) signal of the post-bounce evolution of core-collapse supernovae (SNe), employing for the first time relativistic, two-dimensional explosion models with multi-group, three-flavor neutrino transport based on the ray-by-ray-plus approximation. The waveforms reflect the accelerated mass motions associated with the characteristic evolutionary stages that were also identified in previous works: a quasi-periodic modulation by prompt post-shock convection is followed by a phase of relative quiescence before growing amplitudes signal violent hydrodynamical activity due to convection and the standing accretion shock instability during the accretion period of the stalled shock. Finally, a high-frequency, low-amplitude variation from proto-neutron star (PNS) convection below the neutrinosphere appears superimposed on the low-frequency trend associated with the aspherical expansion of the SN shock after the onset of the explosion. Relativistic effects in combination with detailed neutrino transport are shown to be essential for quantitative predictions of the GW frequency evolution and energy spectrum, because they determine the structure of the PNS surface layer and its characteristic g-mode frequency. Burst-like high-frequency activity phases, correlated with sudden luminosity increase and spectral hardening of electron (anti-)neutrino emission for some 10 ms, are discovered as new features after the onset of the explosion. They correspond to intermittent episodes of anisotropic accretion by the PNS in the case of fallback SNe. We find stronger signals for more massive progenitors with large accretion rates. The typical frequencies are higher for massive PNSs, though the time-integrated spectrum also strongly depends on the model dynamics.

79 ASTRONOMY AND ASTROPHYSICS↗