Computational Condensed Matter Physics Group
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About
Dr. Jayanthi's research group focuses on materials modeling, simulations, and computational design of materials using a hierarchy of methods (semi-empirical, ab initio, classical force fields, and machine-learned potentials) to understand materials phenomena at different length-scale and time scales, accelerate materials discovery (e.g., for clean energy applications), and understanding changes to material properties under stress, external magnetic fields, etc.
Our research is primarily conducted using a dedicated physics research computing cluster (PACER), which was purchased using a generous gift received from the Nathan Shrewsbury and Rachel Macauley Smith Lord family. This computing cluster has 22 compute nodes for a total of 868 compute cores, 20 terabytes of storage capacity, 192 GBs of memory in 18 older nodes, and 512 GBs of memory in 4 of the newer nodes. The group also has a 300 sq. ft. dedicated supercomputing room in the Shumaker Research Building.
Team
Chakram S. Jayanthi, Professor
chakram.jayanthi@louisville.edu | View Research Profile
- Pesteruwe Isuranga Cooray, Ph.D student
- Nathaniel Woolery, undergraduate student
Our Work
- Ab initio electronic structure calculations of materials
- Semi-empirical quantum mechanical methods for materials simulations
- Order-N electronic structure methods for large-scale materials simulations
- Real-space Green's function techniques for analyzing local electronic properties
- Quasi-harmonic approaches for analyzing vibrational properties
- Computational screening of materials for catalytical activities
- Structure, Stability, and electronic properties of nanostructured materials and two-dimensional materials
- Electronic transport in low-dimensional materials
- Surface melting in metals
- Surface reconstruction, surface phonons, and other surface phenomena.
- Computational screening of catalytic materials for hydrogen and oxygen evolution reactions
- Developing machine-learned potentials for large-scale simulations
- C.B. Kah, L. Smith, C.S. Jayanthi, and M. Yu, The Electronic Structure Studies of Hybrid-hBNC sheets Based on a Semi-Empirical Hamiltonian, Materials Today Communications, 26, 102142 (2021).
- S.Y. Wu and C.S. Jayanthi "Order-N Methodologies and Applications", Physics Reports, Vol. 358/1, pp1-74 (2002).
C. Leahy, M. Yu, C.S. Jayanthi, and S.Y. Wu, ' Coherent Treatment of the Self-Consistency and the Environment-Dependency in a Semi-Empirical Hamiltonian: Applications to Bulk Silicon, Silicon Surfaces, and Silicon Clusters, Phys. Rev. B 74, 155408 (2006).
D.R. Alfonso, S.Y. Wu, C.S. Jayanthi, and E. Kaxiras, "Linking Chemical Reactivity, Magic Numbers, and Local Electronic Properties of Clusters,"Physical Review B59, 7745 (1999).
A.Kara, C.S. Jayanthi,S.Y. Wu, and F. Ercolessi, 'Structure and Dynamics of the Reconstructed Au(511) surface', Phys. Rev B, 51, 17046 (1995).
J. Kong, E. Yenilmez, T.W. Tombler, W. Kim. H. Dai, R. Laughlin, L. Liu, C.S. Jayanthi, and S.Y. Wu, ‘Quantum Interference and Ballistic Transmission in Nanotube ElectronWaveguides’ Physical Review Letters, 87, 106801 (2001).
L. Liu, G.Y. Guo, C.S. Jayanthi, and S.Y. Wu, ‘Colossal Paramagnetic Moments in Metallic Carbon Nanotori’, Physical Review Letters 88, 217206-1 (2002).
C.S. Jayanthi, E. Tosatti and L. Pietronero, ‘Surface Melting of Copper,’ Phys. Rev. B31, 3456 (1985).
C.S. Jayanthi, H. Bilz, W. Kress and G. Benedek, Nature of surface phonon anomalies in noble metals, Physical Review Letters 59, 795 (1987).
T. Trombler, C.Zhou, L. Alexseyev, J. Kong, H. Dai, L. Liu, C.S. Jayanthi, M. Tang, and S.Y. Wu, ‘Reversible Electromechanical Characteristics of Nanotubes Under Local -Probe Manipulation’, Nature 405, 769 (2000).
S. Liu, C.S. Jayanthi, S.Y. Wu, X.Qin, Z. Zhang, and M.G. Lagally, “Formation of Chain and V-Shaped Structures in the Initial Stage growth of Si/Si(100), Phys. Rev. B61, 4421 (2000).
N.S. Luo, S.Y. Wu, and C.S. Jayanthi, ‘Exotic Features in the Lattice Dynamics of the Incommensurate Phase of an Infinite Frenkel Kontorova Chain, Phys. Rev. B55, 11300 (1997).