User Publications

Image f. User Publications

The following is a list of selected peer-reviewed publications by users of HLRS's computing systems. All publications acknowledge HLRS's computing systems in making the research they describe possible.

This list may not be comprehensive and will be updated periodically to provide information about recent scientific research by users of HLRS's systems.

Selected publications 2022

74. Dues C, Müller MJ, Chatterjee S, et al. 2022. Nonlinear optical response of ferroelectric oxides: first-principles calculations within the time and frequency domains. Phys Rev Materials. 6: 065202.

73. Bi MN, Rost S, Auge M, et al. 2022. Low-energy Se ion implantation in MoS2 monolayers. NPJ 2D Materials Applicat. ePub Jun 21.

72. Pèrez-Montaño LE, Rodriguez-Gomez V, Bervantes Sodi B, et al. 2022. The formation of low surface brightness galaxies in the IllustrisTNG simulation. Mon Not R Astron Soc. ePub Jun 21.

71. Sebastian R, Schreyer AM. 2022. Spanwise-inclined injection of unsteady jets in supersonic crossflow. AIAA AVIATION 2022 Forum.

70. Kumar S, Gosselet P, Huang D, et al. 2022. Parallel multiphysics simulation for the stabilized optimal transportation meshfree (OTM) method. J Comput Sci. ePub June 14.

69. Zamponi R, Satcunanathan S, Moreau S, et al. 2022. Investigation of Curle's dipolar sources on a porous airfoil interacting with incoming turbulence. In: Proceedings of the 28th AIAA/CEAS Aeroacoustics 2022 Conference.

68. Gondrum M, Niemöller M, Meinke M, et al. 2022. Landing gear noise mitigation by an upstream installed fairing. In: Proceedings of the 28th AIAA/CEAS Aeroacoustics 2022 Conference.

67. Satcunanathan S, Meinke M, Schroeder W. 2022. Numerical analysis of poro-serrated trailing-edge noise. In: Proceedings of the 28th AIAA/CEAS Aeroacoustics 2022 Conference.

66. Kempf D, Munz CD. 2022. Zonal hybrid computational aeroacoustics simulation of trailing edge noise using a high-order discontinuous Galerkin method. In: Proceedings of the 28th AIAA/CEAS Aeroacoustics 2022 Conference.

65. Alho M, Battarbee M, Pfau-Kempf Y, et al. 2022. Electron signatures of reconnection in a global eVlasiator simulation. Geophys Res Lett. ePub June 8.

64. Afzal A, Wellein G, Hager G. 2022. Addressing white-box modeling and simulation challenges in parallel computing. In: SIGSIM Conference on Principles of Advanced Discrete Simulation (SIGSIM-PADS ’22), June 8–10, 2022, Atlanta, GA, USA.

63. Yogi P, Joch J, Sanna S, Pfnür H. 2022. Electronic phase transitions in quasi-one-dimensional atomic chains: Au wires on Si(553). Phys Rev B. 105: 235407.

62. Ruiz Alvarado IA, Schmidt WG. 2022. Water/InP(001) from density functional theory. ACS Omega. 7(23): 19355-19364.

61. Lasek K, Ghorbani-Asl M, Pathirage, et al. 2022. Controlling stoichiometry in ultrathin van der Waals films. PtTe2, Pt2Te3, Pt3Te4, and Pt2Te2. ACS Nano. ePub June 2.

60. Lagemann C, Lagemann K, Mukherjee S, Schröder W. 2022. Generalization of deep recurrent optical flow estimation for particle–image velocimetry data. Meas Sci Technol. 33(9): 094003.

59. Dalla Brida M, Höllwieser R, Knechtli F, et al. 2022. Results for αs from the decoupling strategy. In: Proceedings of the 38th International Symposium on Lattice Field Theory, LATTICE2021, July 26-30, 2021.

58. Djukanovic D, von Hippel G, Koponen J, et al. 2022. Isovector axial vector form factors of the nucleon from lattice QCD with Nf = 2 + 1 Ο(a). In: Proceedings of the 38th International Symposium on Lattice Field Theory, LATTICE2021, July 26-30, 2021.

57. Paul S, Hanlon AD, Hörz B, et al. 2022. I = 1 π-π scattering at the physical point. In: Proceedings of the 38th International Symposium on Lattice Field Theory, LATTICE2021, July 26-30, 2021.

56. Nitzke I, Pohl S, Thol M, et al. 2022. How well does the Tang-Toennies potential represent the thermodynamic properties of argon? Mol Phys. e2078240.

55. The Event Horizon Telescope Collaboration. 2022. First Sagittarius A* Event Horizon Telescope Results (10 publications). Astrophys J Lett. 930.

54. Bocchini A, Gerstmann U, Schmidt WG. 2022. Oxygen vacancies in KTiOPO4: optical absorption from hybrid DFT. Phys Rev B. 105: 205118.

53. Krenz M, Gerstmann U, Schmidt WG. 2022. Bound polaron formation in lithium niobate from ab initio molecular dynamics. Appl Phys A. 128: 480.

52. Sabater E, Sola M, Salvador P, Andrada DM. 2022. Cage-size effects on the encapsulation of P2 by fullerenes. J Comp Chem. ePub May 12.

51. Bangga G, Seel F, Lutz T, Kühn T. 2022. Aerodynamic and acoustic cimulations of thick flatback airfoils employing high order DES methods. Adv Theor Simul. ePub May 12.

50. Norouzi MJ, Andric J, Vernet A, Pallares J. 2022. Shape evolution of long flexible fibers in viscous flows. Acta Mech. 233: 2077-2091.

49. Lesnicki D, Wank V, Cryan JD, et al. 2022. Lower degree of dissociation of pyruvic acid at water surfaces than in bulk. Phys Chem Chem Phys. 24: 13510.

48. Satcunanathan S, Meinke M, Schröder W. 2022. Impact of porous media on boundary layer turbulence. Fluids. 7(4): 139.

47. Luy JN, Henkel P, Grigjanis D, et al. Bonding character of intermediates in on-surface Ullmann reactions revealed with energy decomposition analysis. J Comput Chem. ePub.

46. Mastrikov YA, Gryaznov D, Sokolov MN, et al. 2022. Oxygen vacancy formation and migration within the antiphase boundaries in lanthanum scandate-based oxides: computational study. Materials. 15(7): 2695.

45. Schmitt S, Vo T, Lautenschlaeger MP, et al. 2022. Molecular dynamics simulation study of heat transfer across solid–fluid interfaces in a simple model system. Mol Phys. 120(10): e2057364.

44. Heinen M, Hoffmann M, Diewald, et al. 2022. Droplet coalescence by molecular dynamics and phase-field modeling. Phys Fluids 34: 042006.

43. Gao M, Kuhn T, Munz CD. 2022. On the investigation of oblique shock-wave/turbulent boundary-layer interactions with a high-order discontinuous Galerkin method. Int J Numer Methods Fluids. ePub Mar 30.

42. Sebastian R, Schreyer AM. 2022. Flow fields around spanwise-inclined elliptical jets in supersonic crossflow. Eur J Mechanics B Fluids. 94: 299-313.

41. Chandola S, Sanna S, Hogan, et al. 2022. Adsorbate-induced modifications in the optical response of the Si(553)–Au surface. Phys Status Solidi RRL. 16(6): 2200002.

40. Zhang F, Kujata M, Sebbar N, et al. 2022. Numerical study on flame stabilization and NOx formation in a novel burner system for sulfur combustion. Energy Fuels. 36(7): 4094-4106.

39. Strabac A, Greiwe DH, Hoffmann F, et al. 2022. Piloted simulation of the rotorcraft wind turbine wake interaction during hover and transit flights. Energies. 15(5): 1790.

38. Peter JMF, Kloker MJ. 2022. Direct numerical simulation of supersonic turbulent flow with film cooling by wall-parallel blowing. Phys Fluids. 34: 025125.

37. Janssen M, Falcke H, Kadler M, et al. 2022. Event Horizon Telescope observations of the jet launching and collimation in Centaurus A. Nat Astron. 5: 1017-1028.

36. Duan J, Chava P, Ghorbani-Asl M, et al. 2022. Self-driven broadband photodetectors based on MoSe2/FePS3 van der Waals c–p type-II heterostructures. ACS Appl Mater Interfaces. 14(9): 11927-11936.

35. Antolovic I, Vrabec J. 2022. Vapor–liquid–liquid equilibria of nitrogen + ethane by molecular simulation. Ind Eng Chem Res. 61(8): 3104-3112.

34. Isotta E, Mukherjee B, Bette S, et al. 2022. Static and dynamic components of Debye–Waller coefficients in the novel cubic polymorph of low-temperature disordered Cu2ZnSnS4. IUCrJ 9: 272-285.

33. Eberheim K, Dues C, Attaccalite C, et al. 2022. Tetraphenyl tetrel molecules and molecular crystals: from structural properties to nonlinear optics. J Phys Chem C. 126(7): 3713-3726.

32. Secchi F, Häber T, Gatti D, et al. 2022. Turbulent impinging jets on rough surfaces. GAMM Mitteilungen. 45: e202200005.

31. Rößler J, Antolovic I, Stephan S, Vrabec J. 2022. Assessment of thermodynamic models via Joule-Thomson inversion. Fluid Phase Equilib. 556: 113401.

30. Beyer J, Pfeiffer M, Fasoulas S. 2022. Non-equilibrium radiation modeling in a gas kinetic simulation code. J Quant Spectrosc Radiat Transfer. 280: 108083.

29. Kiwitt T, Fröhlich K, Meinke M, Schröder W. 2022. Nusselt correlation for ellipsoidal particles. Int J Multiphase Flow. 149: 103941.

28. Li J, Joseph T, Ghorbani-Asl M, et al. 2022. Edge and point-defect induced electronic and magnetic properties in monolayer PtSe2. Adv Funct Mater. 32(18): 2110428.

27. Bhowmik A, Alon OE. 2022. Longitudinal and transversal resonant tunneling of interacting bosons in a two-dimensional Josephson junction. Sci Rep. 12: 627.

26. Kretschmer S, Ghaderzadeh S, Facsko S, Krasheninnikov AV. 2022. Threshold ion energies for creating defects in 2D materials from first-principles calculations: chemical interactions are important. J Phys Chem Lett. 13(2): 514-519.

25. Jafari V, Wittmer N, Neumann P. 2022. Massively parallel molecular-continuum flow simulation with error control and dynamic ensemble handling. In: International Conference on High Performance Computing in Asia-Pacific Region (HPC Asia2022), January 12–14, 2022, Virtual Event, Japan. ACM, New York, NY, USA.

24. Heinen M, Chatwell RS, Homes S, et al. 2022. Molecular modeling and simulation: model development, thermodynamic properties, scaling behavior and data management. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 541-559.

23. Seiz M, Hoffrogge P, Hierl H, et al. 2022. Phase-field simulations with the grand potential approach. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 561-577.

22. Albers M, Meinke M, Schröder W. 2022. Comparison of two airfoils for active drag reduction in turbulent flow. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 281-294.

21. Müller J, Hillebrand M, Ehrle M, et al. 2022. Studies on the applicability of a simplified gust simulation approach in the CFD code TAU. In: Nagel et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 401-418.

20. Steigerwald J, Ibach M, Reutzsch J, Weigand B. 2022. Towards the numerical determination of the splashing threshold of two-component drop film interactions. In: Nagel et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 261-279.

19. Keßler M, Frey F, Letzgus J, et al. 2022. Progress in IAG's rotorcraft simulation framework. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 331-341.

18. Warrach-Sagi K, Schwitalla T. 2022. Publication and analyses of high-resolution regional climate simulations for Europe. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 463-467.

17. Chu X, Wang W, Müller J, et al. 2022. Turbulence modulation and energy transfer in turbulent channel flow coupled with one-side porous media. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 373-386.

16. Evrim C, Laurien E. 2022. Numerical analysis of stratified T-junction mixing flows. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 359-372.

15. Hirschmann S, Kronenburg A, Glass CW, Pflüger D. 2022. Project report on "load balancing for large-scale soot particle agglomeration simulations" (reprint). In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 513-525.

14. Beck A, Gao M, Kempf D, et al. 2022. Increasing the flexibility of the high order discontinuous Galerkin framework FLEXI towards large scale industrial applications. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 343-358.

13. Shen X, Vogelsberger M, Nelson D, et al. 2022. High-redshift predictions from IllustrisTNG - III. infrared luminosity functoins, obscured star formation, and dust temperature of high-redshift galaxies. Mon Not R Astron Soc. 510(4): 5560-5578.

12. Steinhausen M, Zirwes T, Ferraro, et al. 2022. Turbulent flame-wall interaction of premixed flames using Quadrature-based Moment Methods (QbMM) and tabulated chemistry: an a priori analysis. Int J Heat Fluid Flow. 93: 108913.

11. Ullah J, Kamoun S, Müller J, Lutz T. 2022. Active gust load alleviation by means of steady and dynamic trailing and leading edge flap deflections at transonic speeds. AIAA Scitech 2022 Forum, Jan 3-7, 2022.

10. Beltran BP, Herff S, Pausch K, et al. 2022. Analysis of the impact of chemistry models on the non-equidiffusion effects of lean premixed hydrogen flames. AIAA Scitech 2022 Forum, Jan 3-7, 2022.

9. Zirwes T, Zhang F, Denev JA, et al. 2022. Implementation of Lagrangian surface tracking for high performance computing. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 223-236.

8. Jain M, Gerstmann U, Schmidt TW, Aldahhak H. 2022. Adatom mediated adsorption of N-heterocyclic carbenes on Cu(111) and Au(111). J Comput Chem. 43: 413-420.

7. Sebastian R, Schreyer AM. 2021. Influence of crossflow Mach number on spanwise-inclined jet injection. AIAA Scitech 2022 Forum, Jan 3-7, 2022.

6. Lesnicki D, Sulpizi M. 2022. Ab initio molecular dynamics simulation of vibrational energy relaxation at the solid/liquid interface. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 87-99.

5. Schering P, Scherer PW, Uhrig GS. 2022. Simulation of nonequilibrium spin dynamics in quantum dots subjected to periodic laser pulses. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 115-131.

4. Lode AUJ, Alon OE, Bastarrachea-Magnani MA, et al. 2022. MCTDH-X: The multiconfigurational time-dependent Hartree Method for indistinguishable particles high-performance computation project. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 21-45.

3. Krämer A, Maier B, Rau T, et al. 2022. Multi-physics multi-scale HPC simulations of skeletal muscles. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 185-203.

2. Flores-Freitas R, Chies-Santos AL, Furlanetto C, et al. 2022. Relic galaxy analogues in TNG50 simulation: the formation pathways of surviving red nuggets in a cosmological simulation. Mon Not R Astron Soc. 512(1): 245-264

1. Qian W, Kronenburg A, Hui X, et al. 2022. Effects of agglomerate characteristics on their collision kernels in the free molecular regime. J Aerosol Sci. 159: 105868.