Jorge Alberto Morales Associate Professor Ph. D., University of Florida, 1997 Post Doctoral Study,  University of Illinois (1998-2001) Awards National Science Foundation-CAREER, 2007-2012 Phone: (806) 742-3094 Fax: (806) 742-1289

Theoretical Chemistry/Chemical Physics

• Novel Coherent-States Theory for Nuclear and Electronic Degrees of Freedom

• Direct, Time-Dependent, Coherent-States Molecular Dynamics

• Hybrid Quantum/Classical Methods

• Quantum Chemistry Studies of Molecular Clusters

     The main focus of our present research efforts is the direct, time-dependent simulation of chemical reactions. In that approach, a reaction is simulated in the same way the process evolves in “real life” (i.e. by evaluating instantaneously the reaction evolution and its acting molecular forces “on the fly”, without the cumbersome time-independent predetermination of potential energy surfaces). In the main, quantum mechanics is the theoretical framework of our simulations. However, even with the current computer technology, full quantum-mechanics descriptions of large chemical systems remain impractical and recurrences to more feasible classical-mechanics treatments are inevitable. Therefore, we advocate a generalized quantum/classical (Q/C) approach to ab initio molecular mechanics where molecular degrees of freedom and/or molecular regions are distributed into quantum and classical treatments. Degrees of freedom less critical for quantum effects (e.g. nuclear translational, rotational and vibrational motions under some circumstances) and/or a peripheral molecular region not housing quantum processes can be treated via classical mechanics with added quantum corrections.  Conversely, the central region containing quantum phenomena (e.g. tunneling) must be described quantum-mechanically.

     Toward such a goal, we are developing a novel Q/C methodology that permits making transitions from quantum to classical treatments in a gradual and continuous way; we attain such flexibility by exploiting the properties of coherent states (CS). Broadly speaking, CS are sets of quantum states that permit expressing quantum dynamical equations in a classic-like format in terms of generalized positions and momenta. Some CS are also quasi-classical if their generalized positions and momenta obey classical mechanics. A CS-formulated dynamics is still quantum but in a classic-like format as close to classical mechanics as possible; furthermore, if a quasi-classical CS is employed for a molecular region and/or a degree of freedom then a classical dynamics with a quantum state is obtained and a Q/C partition is created.

     A highlight of creativity in our CS efforts is the original formulation of novel types of CS to implement such a CS dynamics. Whereas nearly all previous chemical research on CS has mostly dealt with the celebrated Glauber CS to describe nuclear motions, we are  endeavoring for the creation and/or use of novel types of CS [1-5] for all types of particles (nuclei and electrons) [1-5] and for all types of dynamics (translational, rotational, vibrational, electronic) ]1-5]. Our CS dynamics is being implemented into the program CSTechG [6] [= CS (dynamics at Texas) Tech (University with compute) Grids]. CSTechG is a complex code that contains original CS capabilities, novel CS/density functional theory routines and libraries, and compute grid implementations [3] for Microsoft Windows® and Red Hat Linux® operating systems inter alia. Our current projects include:

• A CS/Density Functional Theory Approach to Ab Initio Molecular Dynamics [4]

• A Valence-Bond/CS Formulation of  a Generalized Charge Equilibration Models [1,5]

• A CS Transition Probability Amplitude Procedure to Evaluate Reaction Properties [2,7]

• The Compute Grid Implementation of Our CS Dynamics [3]

• Simulations of Aqueous Metal-Ion Clusters [6-8]

• Computational Studies on Pure Non-Metal and Metal/Non-Metal Clusters [9-11]

References

1. J. A. Morales: Invited Talk: "Toward a Unifying Formulation of the Coherent State Theory for Quantum Molecular Dynamics", 228th National American Chemical Society Meeting, Philadelphia, Pennsylvania, August 22, 2004.

2. J. A. Morales, B. Maiti, Y. Yan, K. Tsereteli, J. Laraque, S. Addepalli, C. Myers: Chem. Phys. Lett. 414 (2005) 405-11.

3. K. Tsereteli, S. Addepalli, J. Perez, J. A. Morales, Concurring Engineering Research and Applications: Next Generation Concurrent Engineering, 2005, p. 469-72.

4. K. Tsereteli, Y. Yan, J. A. Morales: Chem. Phys. Lett. 420 (2006) 54.

5. J. A. Morales: To Be Submitted to J. Chem. Phys. (2006).

6. K. Tsereteli, J. A. Morales: CSTechG, Texas Tech University, Lubbock, Texas, 2005.

7. J. A. Morales: To Be Submitted to J. Chem. Phys. (2006).

8. A. Yoshikawa, J. A. Morales: J. Mol. Struct. (Theochem) 681 (2004) 27-40.

9. J. G. Han, J. A. Morales: Chem. Phys. 323 (2006) 249-58.

10. J. G. Han, J. A. Morales: J. Mol.  Struct.  (Theochem) 756 (2005) 55-61.

11. J. G. Han, Z. Y. Ren, L. S. Sheng, Y. W. Zhang, J. A. Morales, F. Hagelberg: J. Mol. Struct. (Theochem), 625 (2003) 47-58.

12. J. G. Han, J. A. Morales: Chem. Phys. Lett. 396 (2004) 27-33.

13. S. L. S. Han J. G., Zhang Y. W., Morales J. A.,: Chem. Phys., 294 (2003) 211.

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