Kai Kadau's web pages:

home page (this page)
molecular-dynamics simulations movie page
graphic page
sport page



  Kai Kadau
  Office:
  Los Alamos National Laboratory, T-14, MS G756
  Los Alamos, NM 87545, U.S.A.
  Phone: +1-505-665-0354, Fax : +1-505-606-0455, kkadau(...AT...)lanl.gov, kadaukai(...AT...)yahoo.com
        

I'm working at Los Alamos National Laboratory (USA) in the Theoretical Division (T-14). Before I came here, I  worked in the low temperature theoretical physics group at the University Duisburg (Germany)  and was a member of the Graduate School 'Structure and Dynamics of heterogeneous Systems'.

My main research interest consists of the modeling and simulation of physical systems using massive parallel computing (e.g. Kadau et al. Science 296, 1681 (2002), Microscopic View of Structural Phase Transitions Induced by Shock Waves). In particular I am interested in large-scale molecular-dynamics simulations of solid state and fluid physics, like structural properties, defects, (shock-induced) plasticity, phase transformations, thin films, nano-particles, and complex hydrodynamic flows (see Kadau et al. PNAS 101, 5851-5855 (2004), Nanohydrodynamics simulations: An atomistic view of the Rayleigh-Taylor instability, and Kadau et al. PNAS 104, 7741-7745 (2007), The Importance of Fluctuations in Fluid Mixing. (for supporting on-line material including movies click here))

Other large-scale simulations such as agent-based models are also one of my interests (e.g. disease spreading). For example we looked at mitigation strategies for pandemic influenza with a large-scale agent-based simulator that incorporates population mobility data and age-dependent contacts of people in various settings (families, schools, work places, neighborhood-clusters, community). This work has been the cover story of T.C. Germann, K. Kadau, I.M. Longini, Jr., and C. A. Macken PNAS 103, 5935-5940 (2006), Mitigation strategies for pandemic influenza in the United States (for supporting on-line material including movies click here) [various articles have been featuring this work including an article in the German magazine 'Der Stern' Die Virenstopper].

On Livermore's BlueGene/L (212,992 IBM PowerPC440 700MHz) we set a new scale for large-scale particle based computing by running 1 trillion atoms (yes, that's 10^12 atoms!), demonstrated scalability of our algorithm, analyzed and visualized on the fly billions of particles (Int. J. Mod. Phys. C 19, 1315 (2008), Trillion Atom Molecular Dynamics Simulation Becomes a Reality by T.C. Germann and K. Kadau). Earlier, we got a performance of about 50Tflop/s on the BGL system (131,072 CPUs [IBM PowerPC 440 at 700 MHz connected by 3D torus and binary fat tree topologies]). This was a Gordon Bell Prize finalist paper at Supercomputing05 in Seattle 25 Tflop/s Multibillion-Atom Molecular Dynamics Simulations and Visualization/Analysis on BlueGene/L, by T.C. Germann, K. Kadau, P.S. Lomdahl (see also Int. J. Mod. Phys. C 17, 1755 (2006), Molecular-Dynamics Comes of Age: 320 Billion Atom Simulation on BlueGene/L by K. Kadau, T.C. Germann, and P.S. Lomdahl). Before BGL we ran and analyzed 19 billion atoms on Los Alamos' QSC machine which was the largest (reported) number of atoms simulated by molecular-dynamics simulations before BlueGene/L (see Int. J. Mod. Phys. C 15, 193 (2004) Large-Scale Molecular Dynamics Simulations of 19 Billion Particles, by K. Kadau, T.C. Germann, P.S. Lomdahl).

The development and implementation of (parallel) computer  graphics algorithms, in particular to visualize results from massive parallel simulations with millions of objects, is also one of my interests.
To inform more about those topics, check some movies of the simulations, selected publications , or go to my graphic page.

In my free time I used to  kayak, that changed since I moved to the high desert of northern New Mexico where water is a rarity. Now, I try to be a triathlete which is really a change to me. For some pictures and sport-links check here.


Publications (selected):

Proc. Natl. Acad. Sci. 105, 4639 (2008), Modeling targeted layered containment of an influenza pandemic in the United States by M.E. Halloran, N.M. Ferguson, S. Eubank, I.M. Longini, D.A.T. Cummings, B. Lewis, S. Xu, C. Fraser, A. Vullikanti, T.C. Germann, D. Wagener, R. Beckmann, K. Kadau, C. Barett, C.M. Macken, D.S. Burke, and P. Cooley.

Int. J. Mod. Phys. C 19, 1315 (2008), Trillion Atom Molecular Dynamics Simulation Becomes a Reality by T.C. Germann and K. Kadau.

Phys. Rev. B 77, 144106 (2008), Shock Front Broadening in Polycrystalline Materials by J.L. Barber and K. Kadau.

Proc. Natl. Acad. Sci. 104, 7741 (2007), The Importance of Fluctuations in Fluid Mixing by K. Kadau, C. Rosenblatt, J.L. Barber, T.C. Germann, Z. Huang, P. Carles, and Berni J. Alder. (for supporting on-line material including movies click here)

Phys. Rev. Lett. 98, 135701 (2007), Shock Waves in Polycrystalline Iron by K. Kadau, T. C. Germann, P. S. Lomdahl, R.C. Albers, J.S. Wark, A. Higginbotham, and Brad Lee Holian. (for supporting on-line material including movies click here)

Int. J. Mod. Phys. C 17, 1755 (2006), Molecular-Dynamics Comes of Age: 320 Billion Atom Simulation on BlueGene/L by K. Kadau, T.C. Germann, and P.S. Lomdahl.

Proc. Natl. Acad. Sci. 103, 5935 (2006) [cover story], Mitigation strategies for pandemic influenza in the United States by T.C. Germann, K. Kadau, I.M. Longini, Jr., and C. A. Macken. (for supporting on-line material including movies click here) [various articles have been featuring this work including an article in the German magazine 'Der Stern' Die Virenstopper].

Phys. Rev. Lett. 95, 075502 (2005), Direct Observation of the alpha-epsilon Transition in Shock-Compressed Iron via Nanosecond X-ray Diffraction by D.H. Kalantar, J.F. Belak, G. W. Collins, J. D. Colvin, H.M. Davies, J.H. Eggert, T.C. Germann, J. Hawreliak, B.L. Holian, K. Kadau, P.S. Lomdahl, H.E. Lorenzana, M.A. Meyers, K. Rosolankova, M.S. Schneider, J. Sheppard, J.S. Stoelken, J.S. Wark.

Proc. Natl. Acad. Sci. 101, 5851 (2004),  Nanohydrodynamics simulations: An atomistic view of the Rayleigh-Taylor instability by K. Kadau, T.C. Germann, N.G. Hadjiconstantinou, P.S. Lomdahl, G. Dimonte,  B.L. Holian, and B.J. Alder. (for supporting on-line material including movies click here)

Int. J. Mod. Phys. C 15, 193 (2004) Large-Scale Molecular Dynamics Simulations of 19 Billion Particles, by K. Kadau, T.C. Germann, P.S. Lomdahl.

Science 296, 1681 (2002), Microscopic View of Structural Phase Transitions Induced by Shock Waves by K. Kadau, T.C. Germann, P.S. Lomdahl, and  B.L. Holian. (for supporting on-line material including movies click here)

Surf. Rev. Lett. 6, 35 (1999), Molecular-dynamics study of thin iron films on copper by K. Kadau, R. Meyer, and P. Entel.


Phys. Rev. E (Rapid Communication) 78, R045301 (2008), Scaling of Particle-Based Fluid Dynamics Simulation by K. Kadau, J.L. Barber, T.C. Germann, and B.J. Alder.

Eur. Phys. J. B 64, 271 (2008), Initial growth of the Rayleigh-Taylor instability via Molecular Dynamics by J.L. Barber, K. Kadau, T.C. Germann, and B.J. Alder.

Int. J. High Perf. Comp. Appl. 22, 33 (2008), BlueGene/L Applications: Parallelism on a Massive Scale by B.R. de Supinski et al.

Phys. Rev. B 74, 184107 (2006), An Analysis of the X-Ray Diffraction Signal for the alpha-epsilon Transition in Shock-Compressed Iron: Simulation and Experiment by J. Hawreliak, J.D. Colvin, J.H. Eggert, D.H. Kalantar, H.E. Lorenzana, J.S. Stoelken, H.M. Davies, T.C. Germann, B.L. Holian, K. Kadau, P.S. Lomdahl, A. Higginbotham, K. Rosolankova, J. Sheppard, and J.S. Wark

Supercomputing `05 (2005)(SC05, ACM 1-59593-061-2/05/0011).[Gordon Bell Prize finalist paper] 25 Tflop/s Multibillion-Atom Molecular Dynamics Simulations and Visualization/Analysis on BlueGene/L, by T.C. Germann, K. Kadau, P.S. Lomdahl

Phys. Rev. B 72, 064120 (2005), Atomistic Simulations of Shock-Induced Structural Transformations in bcc Iron Single Crystals for Different Crystallographic Orientations by K. Kadau, T.C. Germann, P.S. Lomdahl, Brad Lee Holian.

AIP Conference Proceedings 706: Shock Compression of Condensed Matter - 2003, 229 (2004), Atomistic Simulations of Shock-Induced Phase Transitions by K. Kadau, T.C. Germann, P.S. Lomdahl, B.L. Holian, and F.J. Cherne.

AIP Conference Proceedings 706: Shock Compression of Condensed Matter - 2003, 281 (2004), Shock Hugoniot and Melt Curve for a Modified Embedded Atom Method Model of Gallium by F.J. Cherne, M.I. Baskes, T.C. Germann, R.J. Ravelo, and K. Kadau.

Phase Transitions 76, 355 (2003), Modeling structural and magnetic phase transitions in iron-nickel nanoparticles by K. Kadau, M. Gruner, P. Entel, and M. Kreth.

Lect. Notes Phys. 642, 177 (2004), Molecular Dynamics Simulations in Biology, Chemistry and Physics by P. Entel, W.A. Adeagbo, M. Sugihara, G. Rollmann, A.T. Zayak, M. Kreth, and K. Kadau.

Phase Transitions 77, 89 (2004), Molecular-Dynamics Study of the Local Symmetry Changes in Metallic Liquids by M. Kreth, P. Entel, K. Kadau, and R. Meyer.

AIP Conference Proceedings 620: Shock Compression of Condensed Matter - 2001, 351 (2002), Shock-induced structural phase transformations studied by large-scale molecular-dynamics simulations by K. Kadau, T.C. Germann, P.S. Lomdahl, and  B.L. Holian.

Phase Transitions 75, 59 (2002), Atomistic investigations of the thermodynamical stability and martensitic nucleation of Fe80 Ni20 nanoparticles by K. Kadau and P. Entel.

Phase Transitions 75, 265 (2002), Atomistic modeling of diffusion in Aluminum by S. Grabowski, K. Kadau, and P. Entel.

J. Phys. IV France 11, Pr8-17 (2001), Large-scale molecular-dynamics study of the nucleation process of martensite in Fe-Ni alloys by K. Kadau, P. Entel, T.C. Germann, P.S. Lomdahl, and B.L. Holian.

Philos. Mag. B 80, 183 (2000), Molecular-dynamics simulations of martensitic transitions by P. Entel, R. Meyer, and K. Kadau.

J. Magn. Magn. Mater. 198-199, 531 (1999), Atomistic study of the structural transformation in thin iron films on copper by K. Kadau and P. Entel.

Eur. Phys. J. B 5, 379 (1998), Martensitic transformations: First-principles calculations combined with molecular-dynamics simulations by P.Entel, R. Meyer, K. Kadau, H.C. Herper, and E. Hoffmann.

J. Magn. Magn. Mater. 177-181, 1409 (1998), Numerical simulation of martensitic transformations in magnetic transition-metal alloys by P. Entel, R. Meyer, K. Kadau, H.C. Herper, M. Acet, E.F. Wassermann.

some more publications.

You can download my PhD thesis either in
pdf-Format: thesis.pdf (3MB) or
ps-Format : thesis.ps (43 MB)
I recommend the pdf-file for online reading and the ps-file if you want to print the document (quality is much better!).


Molecular-dynamics simulations movies

picture
The MPEG-movies download able are results of large-scale molecular-dynamics simulations performed with the SPaSM code. The method of molecular-dynamics simulations gives insight into atomic processes of a physical system and yields the time evolution on time scales between femto seconds and nano seconds.
Most of the simulations were performed by using an embedded-atom method (EAM) potential (M.S. Daw and M.I. Baskes PRL 50, 1285 (1983.), ) M.S. Daw and M.I. Baskes PRB 29, 1285 (1983.), which consist of a density depend and a two body potential term. The EAM potential is able to reproduce fundamental properties of metals (in contrast to pure pair-potentials like the Lenard-Jones (LJ) potential).  Different ensembles are used, including the 'natural' NVE, NVT, and the NPT ensemble in different realizations, like the Parinello-Rahman scheme (allowing the change of shape and size of the simulation box) and the Anderson scheme (isotropic volume fluctuations). Here is also my old MPEG-movie page.  
 
To the left a shocked polycrystalline iron sample is shown ( Phys. Rev. Lett., 98, 135701 (2007), Shock Waves in Polycrystalline Iron by K. Kadau, T. C. Germann, P. S. Lomdahl, R.C. Albers, J.S. Wark, A. Higginbotham, and Brad Lee Holian. (for supporting on-line material including movies click here))

 
 
 
 
 
 
 



 

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