Our group has broad research interests which span a range of problems in condensed matter physics. Much of the work centers on phase transitions and critical phenomena in magnets, alloys (including binary semiconductors), and equilibrium polymer systems. Emphasis is placed on high resolution simulations of static and dynamic properties of both bulk and surface properties using methods such as Monte Carlo, kinetic Monte Carlo, spin dynamics, and molecular dynamics. We also work on developing new methodologies and scalable algorithms for parallel supercomputers. We interact strongly with a number of other research groups in Europe and South America.

Recent Publications

“Collective dynamics in atomistic models with coupled translational and spin degrees of freedom”, D. Perera, D. M. Nicholson, M. Eisenbach, G. M. Stocks, and D. P. Landau, Phys. Rev. B 95, 014431 (12 pages) (2017).

“Replica Exchange Wang-Landau Simulation of Lattice Protein Folding Funnels”, G. Shi, T. Wüst, and D. P. Landau, Phys. Rev. E 94. 050402(R) (5 pages) (2016).

“Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang–Landau study”, D. Perera, T. Vogel, and D. P. Landau, Phys. Rev. E 94, 043308 (5 pages) (2016).

“Folding in a semi-flexible lattice model for Crambin”, Guangjie Shi, Alfred C.K. Farris, Thomas Wüst, and David P. Landau, J. Phys.: Conf. Ser. 686, 012001 (7 pages) (2016).

“Reinventing atomistic magnetic simulations with spin-orbit coupling”, D. Perera, M. Eisenbach, D. M. Nicholson, G. M. Stocks, and D. P. Landau, Phys. Rev. B93, 060402R (5 pages) (2016).

“Magnetic Materials at Finite Temperatures: Thermodynamics and combined spin and molecular dynamics derived from First principles calculations,” M. Eisenbach, D. Perera, D. P. Landau, D. M. Nicholson, J. Yin, G. Brown, J. Phys.: Conf. Ser. 640 , 012019 (13 pages) (2015).

“Protein folding of the H0P model: A parallel Wang-Landau study,” G. Shi, T. Wüst, Y. W. Li, and D. P. Landau, J. Phys: Conf. Ser. 640 , 012017 (7 pages) (2015).

“Effect of surface attractive strength on structural transitions of a confined HP lattice protein,” B. Pattanasiri, Y. W. Li, T. Wüst, and D. P. Landau, J. Phys: Conf. Ser. 640 , 012015 (6 pages) (2015).

“Exploring Replica-Exchange Wang-Landau sampling in higher-dimensional parameter space,” A. Valentim, J. C. S. Rocha, S.-H. Tsai, Y. W. Li, M. Eisenbach, C. E. Fiore, and D. P. Landau, J. Phys.: Conf. Ser. 640 , 012006 (6 pages) (2015).

“Replica-exchange Wang–Landau sampling: Pushing the limits of Monte Carlo simulations in materials sciences,” D. Perera, Y. W. Li, M. Eisenbach, T. Vogel, and D. P. Landau, TMS Annual Meeting Supplemental Proceedings, pp.811--818 (Wiley Online,2015)

"Spin-wave multiple excitations in nanoscale classical Heisenberg antiferromagnets,” Z. Hou, D. P. Landau, G. M. Stocks, and G. Brown, Phys. Rev. B 91, 064417 (8 pages) (2015)

“Leading Fisher partition function zeros as indicators of structural transitions in macromolecules,” J. C. S. Rocha, S. Schnabel. D. P. Landau, and M. Bachmann, Physics Procedia 57, 94-98 (2014).

“Effects of single-site mutation on hydrophobic-polar lattice proteins,” G. Shi, T. Vogel, T. Wüst, Y. W. Li, and D. P. Landau, Phys. Rev. E 90, 033307 (9 pages)(2014).

“A new paradigm for petascale Monte Carlo simulation: Replica exchange Wang–Landau sampling,” Y. W. Li, T. Vogel, T. Wüst, and D. P. Landau, J. Phys.: Conf. Ser. 510, 012012 (11 pages) (2014).

“Scalable replica-exchange framework for Wang--Landau sampling,” T. Vogel, Y. W. Li, T. Wüst, and D. P. Landau, Phys. Rev. E 90, 023302 (12 pages) (2014).

“Identifying transitions in finite systems by means of partition function zeros and microcanonical inflection-point analysis: A comparison for elastic flexible polymers,” J. C. S. Rocha, S. Schnabel. D. P. Landau, and M. Bachmann, Phys. Rev.E 90, 022601 (10 pages) (2014).

“A high-resolution Monte Carlo study of the multicritical point in the 3D XXZ Heisenberg antiferromagnet,” S. Hu, S.-H. Tsai, and D. P. Landau, Phys. Rev. E 89, 032118 (7 pages) (2014).

“Combined molecular dynamics-spin dynamics simulations of bcc iron,” D. Perera, D. P. Landau, D. M. Nicholson, G. M. Stocks, M. Eisenbach, J. Yin, and G. Brown, J. Phys: Conf. Ser. 487, 012007 (9 pages) (2014).“Bicritical or tetracritical: The 3D anisotropic Heisenberg antiferromagnet,” S.-H. Tsai, S. Hu, and D. P. Landau, J. Phys.: Conf. Ser. 487, 012005 ( 6 pages) (2014).

“Exploring new frontiers in statistical physics with a new, parallel Wang-Landau framework,” T. Vogel, Y. W. Li, T. Wüst, and D. P. Landau, J. Phys.: Conf. Ser. 487, 012001 (10 pages) (2014).

“Wang-Landau sampling of the interplay between surface adsorption and folding of HP lattice proteins,” Y. W. Li, T. Wüst and D. P. Landau, Mol. Simulat. 40, 640-655 (2014).

“Phonon-magnon intractions in body centered cubic iron: A combined molecular dynamics and spin dynamics study,” D. Perera, D. P. Landau, D. M. Nicholson, G. M. Stocks, M. Eisenbach, J. Yin, and G. Brown, J. Appl. Phys. 135, 17D124 (3 pages) (2014).

“Thermodynamics and structural properties of a confined HP protein determined by Wang-Landaus simulation,” B. Pattanasiri, Y. W. Li, D. P. Landau, T. Wüst, and W. Triampo, J. Phys.: Conf. Ser. 454, 012071 (9 pages) (2013).

“Examining the Phase Transition Behavior of Amphiphilic Lipids in Solution Using Statistical Temperature Molecular Dynamics and Replica-Exchange Wang-Landau Methods,” L. Gai, T. Vogel, K. A. Maerzke, C. R. Iacovella, D. P. Landau, P. T. Cummings, and C. McCabe, J. Chem. Phys. 139, 054505 (13 pages) (2013).

“A generic, hierarchical framework for massively parallel Wang-Landau sampling”, T. Vogel, Y. W. Li, T. Wüst, and D. P. Landau, Phys. Rev. Lett. 110, 210603 (5 pages) (2013).

“Generic folding and transition hierarchies for surface adsorption of HP lattice model proteins”, Y. W. Li, T. Wüst, and D. P. Landau, Phys. Rev. E 87, 012706 (11 pages) (2013).

“From flexible to stiff: Systematic analysis of structural phases for semiflexible polymers”, D. T. Seaton, S. Schnabel, D. P. Landau, and M. Bachmann, Phys. Rev. Lett. 110, 028103 (5 pages) (2013).

“Conformational transitions of a confined lattice protein: A Wang-Landau study”, B. Pattanasiri, Y. W. Li, D. P. Landau. T. Wüst and W. Triampo, J. Phys.: Conf. Series 402, 012048 (8 pages) (2012)

“Surface adsorption of lattice HP proteins: Thermodynamics and structural transitions using Wang-Landau sampling”, Y. W. Li, Thomas Wüst and D. P Landau, J. Phys.: Conf. Series 402, 012046 (7 pages) (2012)

“Spin waves in the classical Heisenberg antiferromagnet on the kagome lattice”, S. Schnabel and D. P. Landau, J. Phys.: Conf. Series 402, 012022 (9 pages) (2012).

“Optimized Wang-Landau sampling of lattice polymers: Ground state search and folding thermodynamics of HP model proteins”, T. Wüst and D. P. Landau, J. Chem. Phys. 137, 064903 (13 pages) (2012)

“Effects of stiffness on short, semiflexible homopolymer chains”, D. Seaton, S. Schnabel. M. Bachmann, and D. P. Landau, Int. J. Mod. Phys. C 23, 1240004 (7 pages) (2012).

“Wang-Landau simulations of adsorbed and confined lattice proteins”, B. Pattamasiri, Y. W. Li, D. P. Landau, and T. Wuest, Int. J. Mod. Phys. C 23, 1240008 (10 pages) (2012).

“Fictitious excitations in the classical Heisenberg antiferromagnet on the kagome lattice”, S. Schnabel and D. P. Landau, Phys. Rev. B 86, 014413 (10 pages) (2012).

“Diffusion Monte Carlo for fermions with replica exchange”, M.-H. Chung and D. P. Landau, Phys. Rev. B 55, 115115 (6 pages) (2012).

“Massively parallel Wang-Landau Sampling on Multiple GPUs”, J. Yin and D. P. Landau, Comput. P{hys. Commun. 183, 1568-1573 (2012).

“Structural properties and thermodynamics of water clusters: A Wang-Landau study”, Junqi Yin and D. P. Landau, J. Chem. Phys. 134, 074501 (9 pages) (2011).

“Von Neumann entropy and bipartite number fluctuation in quantum phase transitions”, M.H. Chung and D. P. Landau, Phys. Rev. B 83, 113104 (4 pages) (2011); erratum: Phys. Rev. B 83, 115115 (2012).

“Biologically inspired surface physics: The HP protein model”, Y.-W. Li, T. Wüst, and D. P. Landau, in Nanophenomena at Surfaces, ed. M. Michailov, pp.169-184 (Springer, Heidelberg, 2011).

“Role of diffusion in scaling of polymer chain aggregates found in vapor deposition polymerization”, S. Tangirala and D. P. Landau, Phys. Rev. E 83, 051804 (4 pages) (2011).

“Simulation evidence for nonlocal interface models: Two correlation lengths describe complete wetting”, L. Pang, D. P. Landau, and K. Binder, Phys. Rev. Lett. 106, 236102 (4 pages) (2011).

“Microcanonical entropy inflection points: Key to systematic understanding of transitions in finite systems”, S. Schnabel, D. T. Seaton, D. P. Landau, and M. Bachmann, Phys. Rev. E 84, 011127 (4 pages) (2011).

“Monte Carlo Simulations of the HP Model (the “Ising Model” of Protein Folding)”, Y.-W. Li, T. Wüst, and D. P. Landau, Comput. Phys. Commun. 182, 1896-1899 (2011).

“Unraveling the beautiful complexity of simple lattice model polymers and proteins using Wang-Landau sampling”, T. Wüst, Y. W. Li, and D. P. Landau, J. Stat, Phys. 144, 638-651 (2011).

“Phase Transitions in Thin Films with Competing Surface Fields and Gradients”, Lijun Pang, D. P. Landau, and K. Binder, Phys. Rev. E 84, 041603 (8 pages) (2011).

“Oxygen Pairing on the Highly Non-Stoichiometric (110) Surface of TiO_{2}”, S. J. Thompson, D. P. Landau and S. P. Lewis, Physics Procedia (online)7, 103-106 (2010).

“Modeling relaxation-to-creep transition of domain-wall motion in ultrathin ferromagnetic and ferroelectric films”, N.J. Zhou, B. Zheng, andD. P. Landau, Europhys. Lett. 92, 36001 (5 pages) (2010).

“Monte Carlo simulations of protein models: At the interface between statistical physics and biology”, T. Wüst, D. P. Landau, C. Gervais, and Y. Xu, in BIOMAT 2009: International Symposium on Mathematical and Computational Biology, p.72-86 (2010).

"Monte Carlo study of the triangular XY Vector Blume-Emery-Griffiths model", J. B. Santos-Filho, J. A. Plascak and D. P. Landau, Physica A 389, 2934-2938 (2010).

"Square lattice gases with two- and three-body interactions revisited: A row-shifted (2×2) phase", J. Yin and D. P. Landau, Phys. Rev. E 81, 031121 (6 pages) (2010)

"Dynamic scaling study of vapor deposition polymerization: A Monte Carlo approach", S. Tangirala, D.P. Landau, and Y.-P. Zhao, Phys. Rev. E 81, 011605 (10 pages) (2010).

"Collapse transitions in a flexible homopolymer chain: Application of the Wang-Landau algorithm", D. T. Seaton, T. Wüst, and D. P. Landau, Phys. Rev. E 81, 011802 (10 pages) (2010).

"Phase diagram and critical behavior of the square-lattice Ising model with competing nearest- and next nearest-neighbor interactions". J. Yin and D. P. Landau, Phys. Rev. E 80, 051117 (8 pages) (2009).

"Domain growth in compressible 2D Ising models undergoing phase separation, S. J. Mitchell and D. P. Landau, Int. J. Mod. Phys. C 20, 1325-1333 (2009).

"Two-dimensional Wang-Landau sampling of an asymmetric Ising model", S. H. Tsai, F. G. Wang, and D. P. Landau, Int. J. Mod. Phys. C 20, 1357-1366 (2009).

"Application of the Wang-Landau algorithm to the dimerization of glycophorin A", C. Gervais, T. Wüst, D.P. Landau, and Y. Xu, J. Chem. Phys. 130, 215106 (7 pages) (2009).

"Versatile approach to access the low temperature thermodynamics of lattice polymers and proteins", T.Wüst, and D.P. Landau, Phys. Rev. Lett. 102, 178101 (4 pages) (2009).

"Monte Carlo simulations of systems with complex energy landscapes", T. Wüst, D. P. Landau, C. Gervais, and Y. Xu, Comput. Phys. Commun. 180, 475-479 (2009).

"Phase diagram of a two-dimensional large-Q Potts model in an external field", S.H. Tsai and .P. Landau, Comput. Phys. Commun. 180, 485-487 (2009).

"A Wang-Landau study of the phase transitions in a flexible homopolymer", D.T. Seaton, T. Wüst, and D.P. Landau, Comput. Phys. Commun. 180, 587-589 (2009).

"Improving Wang-Landau sampling with adaptive windows:, A.G. Cunha-Netto, A.A. Caparica, S.H. Tsai, R. Dickman, and D.P. Landau, Phys. Rev. E 78, 055701 (R) (4 pages) (2008).

"Phase transitions and interface fluctuations in double wedges and bi-pyramids with competing surface fields", M. Müller, A. Milchev, K. Binder, and D.P. Landau, Eur. Phys. J. B 64, 499-503 (2008).

"Monte Carlo simulation of film growth in a phase separating binary alloy model", X. Tao, Y. Shim, and D.P. Landau, Physica A 387, 2495-2503 (2008).

"The HP model of protein folding: A challenging testing ground for Wang-Landau sampling", T. Wüst and D. P. Landau, Comput. Phys. Commun. 179, 124-128 (2008).

"Critical endpoint behavior: A Wang-Landau study", D. P. Landau, F. Wang, and S,-H. Tsai, Comput. Phys. Commun. 179, 8-12 (2008)

"Developments in Wang-Landau Simulations Simulations of a Simple Continuous Homopolymer", D.T. Seaton, S. J. Mitchell and D.P. Landau, Braz. J. Phys. 38, 48-53 (2008).

"Unusual domain growth behavior in the compressible Ising model", S.J. Mitchell, L.F.C. Pereira, and D.P. Landau, Braz. J. Phys. 38, 1-5 (2008).

"Uncovering the secrets of unusual phase diagrams: Applications of two-dimensional Wang-Landau sampling", S.-H. Tsai, F. Wang, and D.P. Landau, Braz. J. Phys. 38, 6-11 (2008).

"Computer Simulations: A Window on Static and Dynamic Properties of Simple Spin Models in Statistical Physics", S.-H. Tsai and D. P. Landau, Amer. J. Phys. 76, 445-452 (2008).

"Properties of Bose Einstein Condensates in a Quasi-one-dimensional Box Trap", C. Zhang, K. Nho and D.P. Landau, Phys. Rev. A 77, 025601 (4 pages) (2008)

"Spin Dynamics, An Atomistic Simulation Tool for Magnetic Systems", S.-H. Tsai, and D.P. Landau, Computing in Science and Engineering 10, 72-79 (2008).

The IX Brazilian Meeting on Simulational Physics included participants from Argentina, France, Germany, Italy, Japan, and the U.S.A, in addition to multiple Brazilian institutions.