Research Interests: Quantum Information and Quantum Metrology

Research Interests: Solid State Theory/Density Functional Theory

Recent Publications

S. N. Steinmann, G. I. Csonka, C. Corminboeuf, "Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory," J. Chem. Theor. Comput. 5, 2950-2958 (2009).

J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, J. Sun, "Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry," Phys. Rev. Lett. 103, 239702 (2009).

G. I. Csonka, J. P. Perdew, A. Ruzsinszky, P. H. T. Philipsen, S. Lebègue, J. Paier, O. A. Vydrov, J. G. Ángyán, "Assessing the Performance of Recent Density Functionals for Bulk Solids," Phys. Rev. B 79, 155107 (2009).

G. I. Csonka, A. D. French, G. P. Johnson, C. A. Stortz, "Evaluation of Density Functionals and Basis Sets for Carbohydrates," J. Chem. Theor. Comput. 5, 679-692 (2009).

J.P. Perdew, A. Ruzsinszky, L. Constantin, J. Sun, G. I. Csonka, "Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed," J. Chem. Theor. Comput. 5, 902-908 (2009).

A. Ruzsinszky, G. I. Csonka, G. E. Scuseria, "Regularized Gradient Expansion for Atoms, Molecules and Solids," J. Chem. Theor. Comput. 5, 763-769 (2009).

G. I. Csonka, A. Ruzsinszky, J.P. Perdew, S. Grimme, "Improved Description of Stereo-Electronic Effects in Hydrocarbons Using Semi-local Density Functional Theory," J. Chem. Theor. Comput. 4, 888 (2008).

J.P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. Constantin, X. Zhou, K. Burke, "Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces," Phys. Rev. Lett. 2008, 100, 136406, ibid. 2009, 102, 039902 (E).

Dr. Ruzsinszky's research interests include Solid State Theory/Density Functional Theory.

Recent Publications

H. Tang, S. Neupane, L. Yin, J.M. Breslin, A. Ruzsinszky, "Spin-polarization anisotropy in bent tungsten dichalcogenides nanoribbons and excitonic states," Journal of Materials Chemistry C, 11, 4711 (2023)

H. Tang, B. Neupane, S. Ruan, S. Neupane, N.K. Nepal, A. Ruzsinszky, "Tunable band gaps and optical absorption properties of bent MoS2 nanoribbons," Scientific reports, 12, 1 (2022)

C.M. Diaz, L. Basurto, S. Adhikari, Y. Yamamoto, A. Ruzsinszky, T. Baruah, R.R. Zope, "Self-interaction corrected Kohn-Sham effective potentials using the density-consistent effective potential method," Journal of Chemical Physics, 155, 064109 (2021)

J.P. Perdew, A. Ruzsinszky, J. Sun, N.K. Nepal, A.D. Kaplan, "Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories," Proceedings of the National Academy of Sciences, USA, 118, 1 (2021)

A. Ruzsinszky, N.K. Nepal, J.M. Pitarke, J.P. Perdew, "Constraint-based wave vector and frequency dependent exchange-correlation kernel of the uniform electron gas," Physical Review B, 101, 245135 (2020)

Dr. Perdew's research interests include Solid State Theory/Density Functional Theory.

Awards

• Materials Theory Award (2012) of the Materials Research Society
• Elected to the National Academy of Sciences (2011)
• Elected to the International Academy of Molecular Sciences (2003)
• Recipient of 1st Annual Tulane SSE Outstanding Researcher Award (2007)
• Recipient of the President’s Graduate and Professional Teaching Award (2009)

Recent Publications

J. Sun, B. Xiao, Y. Fang, R. Haunschild, P. Hao, A. Ruzsinszky, G.I. Csonka, G.E. Scuseria, and J.P. Perdew, Covalent, Metallic, and Weak Bonds from a Semilocal Density Functional with the Right Ingredients, submitted, arXiv:1303.5688 (2013).

Y. Fang, B. Xiao, J. Tao, J. Sun, and J.P. Perdew, Ice Phases under Ambient and High Pressure: Insights for Density Functional Theory, Physical Review B 87, 21401 (2013).

A. Ruzsinszky, J.P. Perdew, J. Tao, G.I. Csonka, and J.M. Pitarke, van der Waals Coefficients for Nanoclusters: Fullerenes Defy Conventional Wisdom, Physical Review Letters 109, 233203 (2012).

J.P. Perdew, A. Ruzsinszky, J. Sun, S. Glindmeyer, and G.I. Csonka, van der Waals Interaction as a Summable Asymptotic Series, Physical Review A 86, 062714 (2012).

B. Xiao, J. Sun, A. Ruzsinszky, J. Feng, and J.P. Perdew, Structural Phase Transitions in Si and SiO2 Crystals via the Random Phase Approximation, Physical Review B 86, 094109 (2012).

J. Tao, J.P. Perdew, and A. Ruzsinszky, Accurate van der Waals Coefficients from Density Functional Theory, Proceedings of the National Academy of Sciences (USA) 109, 18-21 (2012).

J. Sun, M. Marsman, A. Ruzsinszky, G. Kresse, and J.P. Perdew, Improved Lattice Constants, Surface Energies, and CO Desorption Energies from a Semilocal Density Functional, Physical Review B 83, 121410-4 (Rapid Communications) (2011).

Dr. Diebold's research interests include Surface Science.

Recent Publications

U. Diebold "The Surface Science of TiO2," Surface Science Reports, 48 (2003) 53-229. (Invited)

O. Dulub, U. Diebold, and G. Kresse "Novel Stabilization Mechanism on Polar Surfaces: ZnO(0001)-Zn," Physical Review Letters 90 (2003) 016102.

M. Batzill, B. Katsiev, D.J. Gaspar, and U. Diebold "Variations of the Local Electronic Surface Properties of TiO2(110) Induced by Intrinsic and Extrinsic Defects," Physical Review B 66 (2002) 235401.

M. Batzill, E.L.D. Hebenstreit, W. Hebenstreit, and U. Diebold "Influence of Charged Subsurface Impurities on the Adsorption of Cl on TiO2(110)," Chemical Physics Letters, 367 (3-4) (2002) 319.

R. Marcus, U. Diebold and R. D. Gonzalez "The Locus of Sulfate Sites on Sulfated Zirconia," Catalysis Letters, 86(4) (2003) 151.

G.S. Herman, Z. Dohnalek, N. Ruzycki, and U. Diebold "Experimental Investigation on the Interaction of Water and Methanol with Anatase-TiO2(101)," Journal of Physical Chemistry B, 107 (2003) 2788.

N. Ruzycki, G.S. Herman, L.A Boatner, and U. Diebold "Scanning Tunneling Microscopy Study of the TiO2 Anatase (100) Surface," Surface Science Letters, 529/1-2 (2003) L239.

M. Batzill, K. Katsiev, and U. Diebold "Surface Morphologies of SnO2(110)," Surface Science, 529/3 (2003) 295.

U. Diebold, N. Ruzycki, G.S. Herman, A. Selloni "One Step Towards Bridging the Materials Gap: Surface Studies of TiO2 Natase," Catalysis Today, (2003).

Lynn Vogel Koplitz, Olga Dulub, Ulrike Diebold "STM Study of Copper Growth on ZnO(0001)-Zn and ZnO(0001bar)-O Surfaces," The Journal of Physical Chemistry B(2003).

Igor A. Kuyanov, Daniel J. Lacks, Ulrike Diebold "Dynamics of the TiO2 (110) Surface and Step: Onset of Defects in the Ordered Stucture," Physical Review B 68 233404(2003).

Georg Kresse, Olga Dulub, Ulrike Diebold "Competing Stabilization Mechanism for The Polar ZnO(0001)-Zn Surface," Physical Review B 68 245409(2003).

M. Batzill,A.M. Chaka and U. Diebold "Surface Oxygen Chemistry of a Gas-Sensing Material: SnO2(101)," Europhysics Letters 65 (1), pp.61-67 (2004).

Field of Research: Functional Nanostructured Materials

Dr. Purrington's research interests include Nuclear Physics & History of Physics.

Recent Publications

R. D. Purrington, "Bottom Scattering in Acoustic Propagation Modeling," J. Comput. Acoust. 2, 147-160 (1994).

R. D. Purrington, "Scattering Kernal Approach to Bottom Loss and Scattering in a Parabolic Equation Model," Theoretical and Computational Acoustics, 385-398 (1996).

R. D. Purrington, "Physics in the Nineteenth Century," Rutgers University Press. (1997).

Dr. McGuire's research interests include Theoretical Atomic Physics & Physics Instruction.

Recent Publications

"Time Evolution and Use of Multiple Times in the N-Body Problem," J.H. McGuire and A.L. Godunov, Phys. Rev. A {\bf A67}, 042701 (2003).

"Population Control of 2s-2p Transitions in Hydrogen," Kh.Kh. Shakov and J.H. McGuire, quant-ph/0306160; Phys. Rev. {\bf A67} 033405 (2003).

"Population Control in a Degenerate N-Level Atom," J.H. McGuire, Kh. Kh. Shakov and Kh Yu Rakhimov", J. Phys. B {\bf 36}, 3195 (2003).

"Ionization-Excitation Magnetic Sublevel Cross Sections for He$^+(2p)^2 P^0$ States Following Fast Electron and Proton Impact," H. Merabet, R. Bruch, S. Fuelling, M. Bailey, A.L. Godnov, J.H. McGuire, A.N. Grum-Grzhimallo and K. Bartschat, Nucl. Instru. Method {\bf B 205}, 399 (2003).

"Scattering Angle-Integrated (Total) and Magnetic Sublevel Cross Sections and Degree of Linear Polarization for Electron and Proton Incuded Excitation [HeI (1snp)] $^1P_0$ (n=2-5)] of Helium," H. Merabet, R. Bruch, J. Hanni, M. Bailey, A.L. Godnov, J.H. McGuire, D. Fursa, I. Bray, K. Bartschat, H.C. Tseng and C.D. Lin, Atomic Data and Nuclear Data Tables {\bf 83}, 45 (2003).

"Quantum Correlation in Time," J.H. McGuire, Kh. Kh. Shakov and Kh. Yu Rakhimov, {From the Atomic to the Nanoscale}, edited by C.T. Whelan and J.H. McGuire (AIP Press, 2003).

"Population Control in Nearly Degenerate N-Level Atoms," Kh.Kh Shakov, J.H. McGuire, Kh. Yu. Rakhimov, in {From the Atomic to the Nanoscale}, edited by C.T. Whelan and J.H. McGuire (AIP Press, 2003).

"Quantum Correlation in Time," J.H. McGuire, A.L. Godunov, Kh. Kh. Shakov and Kh. Yu. Rakhimov, in {From the Atomic to the Nanoscale}, edited by C.T. Whelan and J.H. McGuire (AIP Press, 2003).

"Complete Population Transfer in a Degenerate 3-Level Atom," Kh. Yu. Rakhimov, J.H. McGuire and Kh.Kh. Shakov, quant-ph/0306157; submitted to Phys. Rev. A.

"Time in Quantum Mechanics," J.H. McGuire, A.L. Godunov, Kh. Kh. Shakov and Kh. .Yu. Rakhimov in {Progress in Quantum Physics Research}, (Nova Science, NY, V. Krasnoholovets, editor), (2003)

"Population Transfer Without Time Ordering," Kh. Yu. Rakhimov, Kh. Kh. Shakov, and J.H. McGuire, in {Progress in Quantum Physics Research}, (Nova Science, NY, V. Krasnoholovets, editor), (2003).

"Time Ordering in Quantum Mechanics," J.H.McGuire, A.L. Godunov, Kh.Kh. Shakov, Kh.Yu. Rakhimov and A. Chalastaras, in {Progress in Quantum Physics Research}, edited by V. Krasnoholovets, (Nova Science, NY, 2003).

"Population Control in a Degenerate N-State System," Kh.Yu. Rakhimov, Kh.Kh. Shakov and J.H.McGuire, in {Progress in Quantum Physics Research}, edited by V. Krasnoholovets, (Nova Science, NY, 2003).

Dr. Horwitz's research interests include Industrial Engineering.

Dr. Ederer's research interests include Experimental Solid State Physics.

Recent Publications

J. Jimenez-Mier, D. L. Ederer, T. Schuler, "X-Ray Raman Scattering at the Manganese L Edge of MnF2: Valence Emission of Mn2+," Physical Review A, Vol. 72, Page 52502 (2005).

T. M. Schuler, D. L. Ederer, S. Itza-Ortiz, G. T. Woods, T. A. Callcott, and J. C. Woicik, "Character of the Insulating State in NiO: A Mixture of Charge-Transfer and Mott-Hubbard Character," Physical Review B, Vol. 71, Page 115113 (2005).

T. M. Schuler, R. A. Stern, R. McNorton, S. D. Willoughby, J. M. MacLaren, D. L. Ederer, V. Perez-Dieste, F. J. Himpsel, S. A. Lopez-Rivera, T. A. Callcott, "Electronic Structure of the Dilute Magnetic Semiconductor Zn0.90Mn0.10S Measured by Soft X-Ray Spectroscopy and First Principles Calculations," Physical Review B, Vol. 72, Page 045211 (2005).

J. Jimenez-Mier, D. L. Ederer, and T. Schuler, "Chemical Effects in the Manganese 3s ® 2p X-Ray Emission That Follows Resonant and Nonresonant Photon Production of a 2p Hole," Physical Review B, Vol. 70, Page 35216 (2004).

R. A. Stern, T. M. Schuler, J. M. MacLaren, D. L. Ederer, D. A. Resnick, K. Gilmore, Y. U. Idzerda, V. Perez-Dieste, F. J. Himpsel, S. A. Lopez-Rivera, and T. A. Callcott, "Calculated Half Metallic Behavior in Dilute Magnetically Doped ZnS," Journal of Applied Physics, Vol. 95, Page 7468 (2004).

J. Jimenez-Mier, D. L. Ederer, and T. Schuler, "Correlation Effects in the Resonant and Nonresonant Manganese 3s ® 2p Photon Emission in MnF2," Physical Review A, Vol. 68, Page 042715 (2003).

J. Jimenez-Mier, D. L. Ederer, T. Schuler, and T. A. Callcott, "Direct Evidence for 3p ® 2p Non-Dipole X-Ray Emission in Transition Metals," Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 36, Page L173 (2003).

S. Itza-Ortiz, D. L. Ederer, T. M. Schuler, N. Ruzycki, J. Samuel Jiang, and S. D. Bader, "Model Study of Soft X-Ray Spectroscopic Techniques for Observing Magnetic Circular Dichroism in Buried SmCo Magnetic Films," Journal of Applied Physics, Vol. 93, Page 2002 (2003).

T. M. Schuler, D. L. Ederer, N. Ruzycki, G. Glass, W. A. Hollerman, A. Moewes, M. Kuhn, and T. A. Callcott, "Diffusion of TiN into Aluminum Films Measured by Soft X-Ray Spectroscopy and Rutherford Backscattering Spectroscopy," Journal of Vacuum Science and Technology A, Vol. 19, Page 2259 (2001).