# Welcome

- Education and Professional Experience
- Research: Computational Materials Science
- Approaches: Density Functional Theory and Classical Potentials. Two intro presentations to computational materials science and engineering.
- Dimensionality: Clusters (0D), Wires (1D), Surface and Interfaces (2D), Bulk (3D). Analyzed crystallographic database (~450,000 crystal structures) for van der Waals fragments (Spring 2020): Tally:
- Electronic Structure and Magnetism.
- Physical and Chemical Properties of Defects.
- Topological Materials and Quantum Computing.
- The Effect of Intercrystalline Water on Material Properties.
- Quantum Information Science and Engineering (QISE): Emerging interests: Many-body-physics, many-body-models, tensor networks and quantum gate representations.
- PHYS 450/520 "Quantum Computing" projects and lecture notes:

. Decoherence and Error Mitigation Caused by Environmental Interactions (B. Garcia, Physics, NMSU, 2020).

. Material Realization of Topological Quantum Computing (S. Mahatara, Physics, NMSU, 2020).

Lecture notes: Quantum Subsystems and Entanglement Characterization, Part 1 (Spring 2020).

Lecture notes: Quantum Subsystems and Entanglement Characterization, Part 2 (Spring 2020).

Lecture notes: Elements of Quantum Computing with Superconducting Qubits (Spring 2021).

Lecture notes: Elements of Quantum Information Science (Spring 22022).

. MS thesis research ("Quantum Telecloning Circuits: Theory & Practice", B. Garcia, NMSU, Spring 2022).

Manuscript: "Quantum Telecloning on NISQ Computers", E. Pelofske, A. Baertschi, B. Garcia, B. Kiefer, and S. Eidenbenz,

- Research: Data Science
- Materials Informatics/Analytics, Data Mining, and Materials Design.

. Foundations (Day 1)

. Foundations (Day 2)

1D-like: ~700 fragments.

2D : ~1,800 fragments.

3D : ~150 cluster bearing framework structures.

* Mahatara, S., and Kiefer, B., "Layer dependent magnetism and topology in monolayer and bilayers ReX3 (X = Br, I). Journal of Physics: Condensed Matter, DOI: 10.1088/1361-648X/ac1c2e (2021).

* Mahatara, S., and Kiefer, B., "Does beta-PbO2 Harbor Topological States?", Journal of Physics: Condensed Matter, DOI: 10.1088/1361-648X/ab79fb (2020).

* Steciuk, G., Kiefer, B., Hornfeck, W., Kasatkin, A. V., and Plášil, J."Molybdenum Disorder in Hydrated Sedovite, Ideally U(MoO4)2, a Microporous Nanocrystalline Mineral Characterized by Three-Dimensional Electron Diffraction, Density-Functional-Theory Computations, and Complexity Analysis", Inorganic Chemistry, DOI: 10.1021/acs.inorgchem.1c01506 (2021).

* Plasil, J., Ghazisaeed, S., Kiefer, B., and S. Philippo, "Hydrogen bonding in the crystal structure of phurcalite, Ca2[(UO2)3O2(PO4)2]·7H2O: Single-crystal X-ray study and Torque calculations", Acta Cryst. B76, DOI: 10.1107/S2052520620005739 (2020).

* Ghazisaeed, S., Md, M., Nakotte, H., and Kiefer, B., "DFT predicted symmetry lowering from cubic to tetragonal in Nickel Hexacyanoferrate", Journal of Applied Crystallography, DOI: 10.1107/S1600576719016492 (2020).

* Marquez Chavez, J., and Kiefer, B., "MATCOR, a program for the cross validation of material properties between databases", Computational Materials Science. DOI: doi.org/10.1016/j.commatsci.2020.110103 (2020). The program is available free of charge at github.com/matcor-mc/MATCOR.

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