Research Opportunities with Dr. Pounds

Dr. Pounds has many ongoing research projects. Underclassmen either majoring in Chemistry, or non-majors simply wishing to explore research in the area of chemical physics, can sign up for CHM 295 in Dr. Pounds' section only after discussing possible research areas with Dr. Pounds. Seniors taking CHM 401-402 can also sign up for research with Dr. Pounds. Students wanting to follow this track are urged to talk with Dr. Pounds as soon as possible.

Molecular Geometry Project (Project 1)

Three students are needed to continue the work of building a database of molecular geometries for comparison with Dr. Pounds' theoretical methods. Students will be exposed to modern programs used in computational chemistry research. Co-requisite: general chemistry.

Molecular Geometry Project (Project 2)

One students is needed to construct large scale geometrical matrices for use in theoretical chemistry calculations. Students will be exposed to modern programs used in computational chemistry research. Co-requisite: general chemistry.

Symbolic Mathematics (Project 1)

One student is needed to work on deriving, with the use of symbolic mathematics programs like Mathematica, MathCad, and Maple, equations for molecular overlap integrals in a Cartesian coordinate system. Co-requisite: general chemistry, multi-variable calculus.

Symbolic Mathematics (Project 2) Project Assigned!

One student is needed to work on deriving, with the use of symbolic mathematics programs like Mathematica, MathCad, and Maple, Taylor series approximations of molecular overlap integrals in a Cartesian basis when the inter-nuclear distance is small. Co-requisite general chemistry, multivariable calculus.

High Performance Scientific Computing (Project 1) Project Assigned!

One student is needed to code, with the assistance of a High Performance Fortran compiler, the equations derived in the symbolic math projects. Students signing up for this research project will be introduced to modern techniques in numerical analysis and high performance scientific computing in FORTRAN. Prerequisite: general chemistry, calculus, programming expertise ( not necessarily FORTRAN).

High Performance Scientific Computing (Project 2)

One student is needed implement and test standard codes for function optimization and attempt to make these codes faster with the use of a High Performance Fortran compiler. Students signing up for this research project will be introduced to modern techniques in numerical analysis and high performance scientific computing in FORTRAN. Prerequisite: general chemistry, calculus, programming expertise ( not necessarily FORTRAN).

High Performance Scientific Computing (Project 3)

One student is needed to optimize, with the assistance of a High Performance Fortran compiler, code to evaluate the molecular orbitals and electron densities produced by Dr. Pounds' algorithms. The emphasis in this project is to write the code to run in parallel across the Mercer theoretical chemistry computing cluster. Student wanting to work on this project will be introduced to modern techniques in numerical analysis and high performance scientific computing in FORTRAN. Prerequisite: general chemistry, calculus, programming expertise ( not necessarily FORTRAN).

Scientific Visualization

One student is needed to write a WWW interface to display results of quantum mechanical calculations in real time. This will require the student to work on both the graphical representation of the numerical data as well as the actual web page code. Pre-requisite: knowledge of HTML, programming experience, General Chemistry, pre-calculus

Computational Chemistry

One student is needed to test the stability of computed geometries produced by Dr. Pounds' theoretical methods. The student will be introduced to computational chemistry program for the prediction of molecular structure and vibrational frequencies. Pre-requisite: Calculus; Co-requisite: Physical Chemistry

Theoretical Chemistry (Project 1) -- CHM 401,402 Only

Students in this research project will derive, code, and test analytical equations for multivariable gradients needed in geometry optimization procedures developed by Dr. Pounds. Pre-requisite: physical chemistry, multivariable calculus

Theoretical Chemistry (Project 2) -- CHM 401,402 Only

Students in this research project will work with Dr. Pounds to construct a version of the Discrete Dynamical Search (DDS) geometry optimization engine which utilizes Density Functional Theory (DFT) to calculate the quantum mechanical energies. Pre-requisite: physical chemistry, multivariable calculus, modern physics

Theoretical Chemistry (Project 3) -- CHM 401,402 Only

Atomic adsorption of Hydrogen on Si(100)-(2x1): While a great deal of work has been done on this system, new research in anisotropic low energy electron-enhanced etching (LE4) has brought this topic back into the spotlight. Research will focus on adsorbate/surface bonding in an electron-rich environment. Students will utilize the methods developed by Dr. Pounds and quantum chemistry codes to probe the chemistry on this model surface. Pre-requisite: physical chemistry.

Theoretical Chemistry (Project 4) -- CHM 401,402 Only

Atomic adsorption and co-adsorption of iodine: Chlorine and fluorine are the gases typically used in microelectronic device fabrication. Iodine, because of its large size, can be used in situations which require a significant transfer of momentum in the etch process. Recent experimental work has focused on the iodine induced etching of Si(100)-(2x1), III-V semiconductors, and the adsorption of I₂ on GaAs(001). Because of the numerous electrons in iodine, this type of system is not handled easily by standard quantum mechanical methods. However, this is not a problem for the methods developed by Dr. Pounds. Students will utilize the methods developed by Dr. Pounds to probe the chemistry on this model surface. Pre-requisite: physical chemistry.

Theoretical Chemistry (Project 5) -- CHM 401,402 Only

Adsorption and Co-adsorption studies of CO on GaAs and InP Surfaces: Gallium Arsenide and Indium Phosphide are compound semiconductors important to the microelectronics industry. Experiments have been conducted to demonstrate how CO can influence the growth process, but no theoretical calculations to guide the interpretation of these results have been performed. By performing theoretical calculations and exploring the resulting orientations of CO on the surface and the molecular orbitals that are formed, students will study how CO can be used as an agent to explicitly control the growth process. Pre-requisite: physical chemistry.

Theoretical Chemistry (Project 6) -- CHM 401,402 Only

Atomic and Molecular Adsorption studies on Gallium Nitride: Wide bandgap semiconductors like GaN have sparked interest lately because of their role in the technology of blue lasers. In addition, recent methods of plasma etching have made the fabrication of GaN devices feasible. While a calculation has been performed using the DFT methods to predict the bandgap, no calculations have been performed to elucidate the chemistry taking place at the surface. The student in this project will study atomic adsorption of hydrogen, chlorine and fluorine and molecular adsorption of CO on the GaN surface using the theoretical methods of Dr. Pounds. Pre-requisite: physical chemistry.