My research focuses broadly on electronic structure and first-principles physical and chemical properties of molecules. We use state of the art explicitly correlated quantum chemical methods to treat small molecules assuming no approximations other than neglect of relativistic effects. We also develop and use higher accuracy fast density functional methods to determine the structure and properties of larger organic and inorganic molecules. Specific areas of interest are molecules of the interstellar medium, electrical and optical properties of molecules, oxygen absorption on metal oxide surfaces, and quantum mechanical motion of light nuclei.
As an adjunct to the above research, we also specialize in computational techniques used to speed up the calculations of the above properties. Our programs used to calculate small molecule properties are original and use the Message Passing Interface (MPI) library to facilitate parallel computing. We use a Beowulf cluster of 16 64 bit Opteron processors with 1 Gigabyte of memory per node.
Some future projects in our group include the design of high accuracy Density Functional Methods which use information about the near-exact 2 electron densities to calculate the energy of electron correlation, and a study of the deformation of nuclear densities in electric fields (or how light squashes atoms).
Ph.D. University of Arizona (Physical Chemistry)
M.A. University of Arizona (Chemistry)
B.S. University of North Florida (Chemistry)
- Chemistry 111 - GENERAL CHEMISTRY I
- Chemistry 111 - GENERAL CHEMISTRY I LAB
- Chemistry 112 - GENERAL CHEMISTRY II
- Chemistry 311 - PHYSICAL CHEMISTRY
- Chemistry 311 - PHYSICAL CHEMISTRY LAB
- Chemistry 312 - PHYSICAL CHEMISTRY
- Chemistry 312 - PHYSICAL CHEMISTRY LAB
- Chemistry 451 - INTRODUCTION TO RESEARCH
- Chemistry 452 - INTRODUCTION TO RESEARCH
- Chemistry 485 - SENIOR SEMINAR
- Chemistry 495 - HONORS RESEARCH
M. Cafiero and L. Adamowicz, Non-Adiabatic Calculations of the Dipole Moments of LiH and LiD, Phys. Rev. Lett., 2002, 88, 33002.
M. Cafiero and L. Adamowicz, Non-Adiabatic Calculations of the Polarizability of LiH in a Basis of Explicitly Correlated Gaussian Functions, J. Chem. Phys, 2002, 116, 5557.
M. Cafiero and L. Adamowicz, Non-Born-Oppenheimer Isotope Effects on the Polarizabilities of H2, Phys. Rev. Lett., 2002, 89, 073001.
M. Cafiero, L. Adamowicz, M. Duran, and J.M. Luis, Nonadiabatic and Born-Oppenheimer Calculations of the Polarizabilites of LiH and LiD, J. Mol. Struct. (THEOCHEM), 2003, 633, 113.
M. Cafiero, S. Bubin, and L. Adamowicz, Non-Born-Oppenheimer Calculations of atoms and molecules, Phys. Chem. Chem. Phys., invited review, 2003, 5, 1491.
M. Cafiero and L. Adamowicz, Molecular Structure in Non-Born-Oppenheimer Quantum Mechanics, Chem. Phys. Lett., 2004, 387, 136.
S. Bubin, M. Cafiero, and L. Adamowicz, Quantum Mechanical Calculations on Molecules Containing Positrons, Fundamental World of Quantum Chemistry, A Tribute Volume to the Memory of Per-Olov Lowdin, Vol. 3, Cluwer, Dordrecht, 2004, (in press).
S. Bubin, L. Adamowicz, and M. Cafiero, Non-Born-Oppenheimer Calculations of Atoms and Molecules with Explicitly Correlated Gaussian Functions, Electronic Encyclopedia of Computational Chemistry (eECC), 2004 (in press).
M. Cafiero and L. Adamowicz, Non-Born-Oppenheimer Calculations of H3, Comp. Meth. Sci.Technolog. (CMST), (accepted for publication).