Condensed Matter Theory

The research activities of the Condensed Matter Theory (CMT) group (Dr. C.S. Jayanthi, Dr. S. Liu, Dr. M. Yu) focus on the structural, electronic, and transport properties of low- dimensional material systems using the state-of-the-art computer simulation techniques. Our research interests focus around developing methodologies for efficient large-scale simulations, exploring the properties of low-dimensional materials for potential technological applications, and obtaining a fundamental understanding of the roles played by dimensionality, shape, and size in altering the material properties.

Our computational studies use both ab-initio and quantum mechanics based simulations. Some of the notable methodological developments of the CMT group include: (i) a linear scaling algorithm for large-scale electronic structure calculations and molecular dynamics simulations, (ii) a quantum electronic transport code, and (iii) a state-of-the-art semi-empirical Hamiltonian (SCED-LCAO), developed in the framework of a linear combination of atomic orbitals (LCAO), for large-scale quantum mechanics based simulations.

The salient feature of this LCAO based semi-empirical method is that it models electron screening in a multi-atom environment through suitably designed parameterized functions with its framework allowing for charge self-consistency. Using the SCED-LCAO molecular dynamics, we have investigated the optimized structures of a wide-variety of condensed matter systems (bulk and reduced symmetry phases), materials (covalently bonded, three-centered two-electron materials, etc.), different morphologies, etc. that demonstrate the robustness and predictive power of this method.

Some selected recent studies based on the SCED-LCAO method include theoretical predictions of stable structures of two-dimensional boron sheets based on B12 icosahedral structures, tuning the energy gap of carbon flakes embedded in hexagonal boron nitride sheets, etc.

Other studies using the SCED-LCAO method include:

  • The initial stage of growth of single-wall carbon nanotubes
  • The energetics and size-dependent properties of different families of carbon clusters
  • The adsorption energy mapping of silicon adsorbed on Si(111)-7x7
  • Theoretical predictions of bucky diamond silicon carbide and SiC cage structures
  • The relative stability studies of different morphologies of silicon nanowires, silicon carbide nanowires, etc.

Selected Publications on SCED-LCAO

  1. Next Generation of the Self-Consistent and Environment-Dependent Hamiltonian: Applications to Various Boron Allotropes from Zero- to Three-Dimensional Structures, P. Tandy, M. Yu, C. Leahy, C.S. Jayanthi, and S.Y. Wu, J. Chem. Phys. 142, 124106 (2015).
  2. Low-dimensional boron structures based on icosahedrons B12, C. B. Kah, M. Yu, P. Tandy, C. S. Jayanthi, and S. Y. Wu, Nanotechnology 26, 405701 (2015).
  3. Initial stage of growth of single-walled carbon nanotubes: modelling and simulations, I. Chaudhuri , Ming Yu, C. S. Jayanthi, and S. Y. Wu, J. Phys. Condensed Matter 26, 115301 (2014)
  4. Size, Shape, and Orientation-Dependent Properties of SiC Nanowires of Selected Bulk Polytypes”, Ming Yu, C. S. Jayanthi, and S. Y. Wu, J. Material Research Focus Issue, 28, 57 (2013)
  5. Theoretical Perditions of SiC bucky-diamond Cluster, Ming Yu, C. S. Jayanthi, and S. Y. Wu, Nanotechnology 23, 235705 (2012).
  6. A self-Consistent and Environment-Dependent Hamiltonian for large Scale Simulations of Complex Nanostructures, Ming Yu, S.Y. Wu, and C.S. Jayanthi, Physica E 42, 1 (2009).


CMT Fellows




Current Faculty Members

Dr. Chakram S. Jayanthi(Professor)
Dr. Shudun Liu(Associate Professor)
Dr. Ming Yu(Associate Professor)

Past Faculty Members

Prof. Shi-Yu Wu(Deceased)

Current Students

Ms.  Safia Abdullah R Alharbi
Mr. Sultan Saeed A Alzahrani
Mr. Harrison Simrall
Ms. Congyan Zhang


Research Assistant Professor

Dr. Shudun Liu (1997-1999)NSF/EPSCoR
Dr. Ming Yu (2001-2007)NSF/DoE/SMDC


Dr. A. Kara (1992-1994)NSF/EPSCoR
Dr. N.S. Luo (1994-1997)NSF/EPSCoR
Dr. C. Basu (1996-1997)NSF/EPSCoR
Dr. Z.L. Xie (1996-1997)NSF/EPSCoR
Dr. D. Alfonso (1997-1998)NSF/EPSCoR
Dr. G.C. John (1997-1998)NSF/EPSCoR
Dr. Lei Liu (1998-2004)NSF/DoE
Dr. S. Shen (1998-1999)NSF/EPSCoR
Dr. Hai Feng Zhang (1998-1999)NSF/EPSCoR
Dr. Ming Yu (1999-2001)NSF/DoE/SMDC
Dr. Indira Chaudhuri (2005-2007)DoE/KSEF
Dr. Dimitri B. Migas (2004-2006)DoE/EPSCoR
Dr. C. Ghosh (2006-2007)Honda Research
Dr. C. Leahy (2008-2009)

PhD Students (Chemical Physics)

Dr. Z.L. Xie (1998)
Dr. Alex Tchernatinsky(2005)
Dr. Chris Leahy (2007)

PhD Students

Dr. Paul Tandy(2013)
Dr. Lyle Smith(2015)
Dr. Cherno B Kah(2016)

MS Students (Thesis)

Darrel Wur(1993)
Richard Hollos(1994)
Steve Hollos(1994)
L.Y. Shi(1995)
C. Leahy(1998)
A. Tchernatinsky(2001)

MS students (non-Thesis)

Stacy May(2009)
George Anderson(2010)
Saliya M. K. Kirigeeganage(2012-2013)
Darya Baydina(2013)
Mr. Chris Bullock

Undergraduate Students (Honors Thesis)

Mr. Mike Flammini (1995)
Mr. Kevin Driver (2003)
Ms. Roseanne Cheng (2004)

Undergraduate Students

Mr. Rodney Ewing (Research Corporation/1995)
Mr. Bryan Scott (Research Corporation/1995)
Mr. Abdoulaye Sangare (Research Corporation/1998)
Mr. William Komp (Research Corporation/1998)
Mr. Joseph Henry Butera(Research Corporation/2010)
Mr. Sean Fancher(Research Corporation/2010)
Mr. Paul Curtis Peter Davis(Research Corporation/2011-2012)
Mr. Michael Anthony Woodcox(Research Corporation/2011-2012)
Ms. Yuwen Ma(Research Corporation/2012)
Mr. Turner Vo (SROP/2013)

Other Research Topics




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