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Research

I am interested in developing electronic structure methods and applying them to interesting problems in chemical catalysis, electrochemistry and fuel cells, solar and renewable energy, and quantum computing.

Catalysis and Energy Chemistry

We have a long-standing interest in chemical catalysis, especially using organometallic compounds. We’ve studied polymerization and methane activation catalysts. As well as some other catalytic topics. More recently, I’ve been working with the Kemp and Goldberg groups to investigate their Pd oxidation catalysts. We also have a long-standing interest in electrocatalysis, both in biological enzymes and their simpler analogues, as well as on solid electrode surfaces. We’ve also looked at hydrogen storage for potential use by fuel cells.

We have just begun a project to consider the multiscale modeling of thermal runaway in transportation Li-ion batteries. Transitioning from fossil-fueled to electrified vehicles depends on developing batteries that are increasingly economical, reliable, and safe. Substantially improving transportation battery safety relies on greatly improving our understanding of the complex processes that can lead to thermal runaway, which can result in explosive energy release. We are developing a physics-based numerical simulation capability for tracking thermal history and predicting the onset of thermal runaway in transportation-based, secondary Li-ion batteries. The simulation methodology will be rooted in a first-principles description of the governing atomistic processes at the electrode-electrolyte interface. The atomistic chemical information will be propagated through multiple length scales to a continuum-scale description of thermal transport and failure. This simulation capability will enable exploration and characterization of a variety of operational conditions and their associated thermal histories so that potential safety and stability issues of new battery designs can be identified and mitigated prior to fabrication. This development will constitute a unique capability with far reaching value for Sandia’s work in battery technology and energy systems for government sponsors and commercial partners.

Nanotechnology and Quantum Computing

We have a long-standing interest in semiconductor growth and reconstruction, that was originally based in some efforts on Si and GaN (unpublished) growth. We have also considered some simple rotaxane based molecular switches.

We also model solid state semiconductor qubits in silicon. We’ve looked at both donor-based systems and quantum dots as spin-based qubits. We’re interested in developing accurate enough simulation tools so that we can help determine the best devices and potentials to achieve single-electron behavior in these devices. We’re also interested in understanding enough about operations like the exchange interaction on these qubits to model noise and decoherence properties. We also are interested in techniques for moving qubits around, mostly centered around the CTAP procedure.

Combustion and Detonation

We have investigated the reaction pathways of nitramine-based high explosives, in particular HONO elimination pathways, and have developed detailed reaction mechanisms for RDX and HMX based on these studies.

Methodology

My graduate work developed faster algorithms for two-electron integrals in electronic structure algorithms using pseudospectral approaches, as well as faster convergence techniques, work that is currently released in Schrodinger’s Jaguar program. As a postdoc, I investigated QM/MM methods for enzyme catalysis. Later, we considered some improved methods for QMC simulations.

More recently, I’ve looked at density matrix purification techniques (mostly based on the excellent work of Niklasson at Los Alamos) and other methods to speed eigensolvers for quantum chemistry and density functional theory. We have also investigated exact exchange methods to find orbital-dependent density functionals. We have also looked into LMTO work for Lanthanide and Actinide compounds; my interest was in seeing how well these methods could be parallelized.

Being a quantum chemist means that we also generally have to interface with other techniques like molecular dynamics and Monte Carlo techniques, via multiscale modeling techniques.

Publications

Papers

  1. Implications of Simultaneous Requirements for Low Noise Exchange Gates in Double Quantum Dots. Erik Nielsen, Richard P. Muller, M. S. Carroll. Submitted, Physical Review Letters.
  2. Calculation of chemical reaction energies using the AM05 density functional. Richard P. Muller, Ann E. Mattsson, Curtis L. Janssen. In Press, Journal of Computational Chemistry. http://arxiv.org/abs/0908.1744
  3. Enhancement mode double top gated MOS nanostructures with tunable lateral geometry. E.P. Nordberg, G.A. Ten Eyck, H.L. Stalford, R.P. Muller, R.W. Young, K. Eng, L.A. Tracy, K.D. Childs, J.R. Wendt, R.K. Grubbs, J. Stevens, M.P. Lilly, M.A. Eriksson, M.S. Carroll. Physical Review B, 80, 115331 (2009). http://arxiv.org/abs/0906.3748
  4. Atomistic simulations of adiabatic coherent electron transport in triple donor systems. Rajib Rahman, Seung H. Park, Jared H. Cole, Andrew D. Greentree, Richard P. Muller, Gerhard Klimeck, Lloyd C. L. Hollenberg. Physical Review B, 80, 35302 (2009). http://arxiv.org/abs/0903.1142
  5. Hydrogenolysis of Palladium(II) Hydroxide and Methoxide Pincer Complexes. Gregory R. Fulmer, Richard P. Muller, Richard A. Kemp, and Karen I. Goldberg. Journal of the American Chemical Society, 131, 1346 (2009).
  6. Manager-worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks. Michael T. Feldmann, Julian C. Cummings, David R. Kent IV, Richard P. Muller, William A. Goddard III. Journal of Computational Chemistry, 29, 8-16 (2007).
  7. Efficient algorithm for on the fly error analysis of local or distributed serially correlated data. David R. Kent IV, Richard P. Muller, Amos G. Anderson, William A. Goddard III, Michael T. Feldmann. Journal of Computational Chemistry, 28, 2309-2316 (2007).
  8. Mechanism of Direct Molecular Oxygen Insertion in a Palladium (II) Hydride Bond. Jason M. Keith, Richard P. Muller, Richard A. Kemp, Karen I. Goldberg, William A. Goddard, III, and Jonas Oxgaard. Inorganic Chemistry. 45, 9631 (2006).
  9. Optimized Effective Potential from a Correlated Wave Function: OEP-GVB. Richard P. Muller and Michael P. Desjarlais. Journal of Chemical Physics. 125, 54101 (2006).
  10. Alkylation of phenol: A mechanistic view. Qisheng Ma, Deb Chakraborty, Francesco Faglioni, Richard P. Muller, William. A. Goddard, III, Thomas Harris, Curt Campbell, and Yongchun Tang. Journal of Physical Chemistry A. 110, 2246 (2006).
  11. A candidate LiBH4 for hydrogen storage: crystal structures and reaction mechanisms of intermediate phases. Jeung Ku Kang, SY Kim, YS Han, Muller RP, and William A. Goddard, III. Applied Physics Letters. 87, 111904 (2005).
  12. An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems. Xin Xu, Qingsong Zhang, Richard P. Muller, and William A. Goddard, III. Journal of Chemical Physics. 122, 14105 (2005).
  13. Mechanism of the Stoddart-Heath Bistable Rotaxane Molecular Switch. Weiqiao Deng, Richard P. Muller, and William A. Goddard, III. Journal of the American Chemical Society, 126, 13562 (2004).
  14. Hydrogen storage in LiAlH4: Predictions of the crystal structures and reaction mechanisms of intermediate phases from quantum mechanics. Jeung Ku Kang, Jai Young Li, Richard P. Muller, and William A. Goddard, III. Journal of Chemical Physics, 121, 10623 (2004).
  15. The synthesis of symmetrical bis-1,2,5-thiadiazole ligands. Dean M. Philipp, Richard P. Muller, William A. Goddard, III, Khalil A. Abboud, Michael J. Mullins, R. Vernon Snelgrove, and Phillip S. Athey. Tetrahedron Letters. 45, 5441 (2004).
  16. Evidence of O-Atom Exchange in the O (1D) + N2O Reaction as the Source of Mass-Independent Fractionation in Atmospheric N2O. Yuk L. Yung, Mao-Chiang Liang, Geoffrey A. Blake, Richard P. Muller, and Charles E. Miller. Geophysical Research Letters, 31, L19106 (2004).
  17. Mechanism of Homogeneous Ir(III) Catalyzed Regioselective Arylation of Olefins. Jonas Oxgaard, Richard P. Muller, William A. Goddard, III, and Roy A. Periana. Journal of the American Chemical Society, 126, 352 (2004).
  18. Meccano on the Nanoscale: A Blueprint for Making the World’s Smallest Devices. Amar H. Flood, Robert J. A. Ramirez, Wei-Qiao Deng, Richard P. Muller, William A. Goddard, III, and J. Frasier Stoddard. Australian Journal of Chemistry, 57, 301 (2004).
  19. Chemisorption of Atomic Oxygen on Pt (111) from DFT Studies of Pt Clusters. Timo Jacob, Richard P. Muller, and William A. Goddard, III. Journal of Physical Chemistry B, 107, 9465 (2003).
  20. Computing Approximate Eigenpairs of Symmetric Block Tridiagonal Matrices. Wilfried Gansterer, Robert C. Ward, Richard P. Muller, and William A. Goddard, III. SIAM Journal on Scientific Computing, 25, 65 (2003).
  21. Quantum Mechanical-Rapid Prototyping Applied to Methane Activation. Richard P. Muller, Dean M. Philipp, and William A. Goddard, III. Topics in Catalysis, 23, 81 (2003).
  22. Application of Lightweight Threading Techniques to Computational Chemistry. John Thornley, Richard P. Muller, Daniel T. Mainz, Tahir Cagin, and William A. Goddard, III. Journal of Computer Aided Materials Design, 8 (2-3), 173-184 (2002).
  23. A Detailed Reaction Model for the Detonation of Nitramines: RDX and HMX. Debashis Chakraborty, Richard P. Muller, Siddharth Dasgupta, and William A. Goddard, III. Journal of Computer Aided Materials Design, 8 (2-3), 203-212 (2002).
  24. Computational Insights on the Challenges of Polymerizing Polar Monomers. Dean Philipp, Richard P. Muller, William A. Goddard, III, Joey Storer, Mark McAdon, and Mike Mullins. Journal of the American Chemical Society, 124 (34), 10198-10210 (2002).
  25. Copolymerization Studies of Vinyl Chloride and Vinyl Acetate with Ethylene Using a Transition-Metal Catalyst. Harold W. Boone, Phillip S. Athey, Michael J. Mullins, Dean Philipp, Richard Muller, and William A. Goddard, III. Journal of the American Chemical Society, 124 (30), 8790 - 8791 (2002).
  26. An Extension of the Divide-and-Conquer Method for a Class of Symmetric Block-Tridiagonal Eigenproblems. Wilfried N. Gansterer, Robert C. Ward, and Richard P. Muller. ACM Transactions on Mathematical Software. 28 (1), 45-58 (2002).
  27. An NMR and QM Investigation of Tetrahydrofuran Solvent Effects on the Conformational Equilibria of 1,4-Butanedioic Acid and its Salts. David R. Kent, IV, Krag A. Petterson, Francoise Gregoire, Ethan Snyder-Frey, Linda J. Hanely, Richard P. Muller, William A. Goddard, III, and John D. Roberts. Journal of the American Chemical Society, 124 (16), 4418-4486 (2002).
  28. The Gas Phase Reaction of Singlet Dioxygen with Water, a Water Catalyzed Reaction. Xin Xu, Richard P. Muller, William A. Goddard, III. Proceedings of the National Academy of Sciences, 99 (6), 3376-3381 (2002).
  29. Gas Phase and Surface Kinetic Processes in Polycrystalline Silicon Hot-wire Chemical Vapor Deposition. Jason K. Holt, M. Switek, David G. Goodwin, Richard P. Muller, William A. Goddard, III, and Harry A. Atwater. Thin Solid Films, 395, 29 (2001).
  30. The Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocine); An Ab Initio Study. Debashis Chakraborty, Richard P. Muller, Siddharth Dasgupta, and William A. Goddard, III. Journal of Physical Chemistry A, 105(8), 1302-1314 (2001).
  31. The Mechanism for Unimolecular Decomposition of RDX (1,3,5-trinitro-1,3,5-triazine); An Ab Initio Study. Debashis Chakraborty, Richard P. Muller, Siddharth Dasgupta, and William A. Goddard, III. Journal of Physical Chemistry A, 104(11), 2261-2272 (2000).
  32. Hybrid ab Initio Quantum Mechanics/Molecular Mechanics Calculations of Free Energy Surfaces for Enzymatic Reactions: The Nucleophilic Attack in Subtilisin. J. Bentzien, R. P. Muller, J. Florian, and A. Warshel. Journal of Physical Chemistry B, 102, 2293-2301 (1998).
  33. Ab Initio Frozen Density Functional Calculations of Proton Transfer Reactions in Solution. Tomasz A. Wesolowski, Richard P. Muller, and Arieh Warshel. Journal of Physical Chemistry, 100, 15444 (1996).
  34. Ab Initio Calculations of Free Energy Barriers for Chemical Reactions in Solution. Richard P. Muller and Arieh Warshel. Journal of Physical Chemistry, 99 (49), 17516 (1995).
  35. Rule-Based Trial Functions for Generalized Valence Bond Theory. Jean-Marc Langlois, Terumasa Yamasaki, Richard P. Muller, and William A. Goddard, III. Journal of Physical Chemistry, 98, 13498 (1994).
  36. A Generalized Direct Inversion in the Iterative Subspace Approach for Generalized Valence Bond Wave Functions: GVB-DIIS. Richard P. Muller, Jean-Marc Langlois, Murco N. Ringnalda, Richard A. Friesner, and William A. Goddard, III. Journal of Chemical Physics, 100, 1226 (1994).
  37. Pseudospectral Generalized Valence Bond (PS-GVB) Calculations: Application to Methylene, Ethylene, and Silylene. Jean-Marc Langlois, Richard P. Muller, Terry R. Coley, William A. Goddard, III, Murco N. Ringnalda, Yongdo Won, and Richard A. Friesner. Journal of Chemical Physics, 92, 7488 (1991).
  38. A Model for Impulsive Mode-Mode Energy Transfer in Highly Vibrationally Excited Molecules. Richard P. Muller, John S. Hutchinson, and Thomas A. Holme. Journal of Chemical Physics, 90, 4582 (1989).

Other Publications

  1. CSRF Interim Project Report: Current Topics in Density Functional Theory. Richard P. Muller, Marcus G Martin, Peter A Schultz, Renee M Van Ginhoven. Project Report 2006-2014P.
  2. Exchange-only Optimized Effective Potential Calculation of Excited State Spectra for He and Be Atoms. Richard P. Muller and Michael P. Desjarlais. SAND Report 2006-0384.
  3. Vimes: A Graphical Interface for Multiscale Modeling. Richard P. Muller. Proceedings of the Second International Conference on Multiscale Modeling. Nasr M. Ghoniem, ed. UCLA, 2004.
  4. Internal Lewis Acid Single Site Catalyst Family for Polymerization of Polar Monomers. Dean M. Phillipp, Richard P. Muller, and William A. Goddard, III. US Patent # 6,777,510 B1, awarded August 17, 2004.
  5. Valence Bond Theory. Richard P. Muller and William A. Goddard, III. Encyclopedia of Physical Science and Chemistry. Third Edition. Robert A. Meyers, ed. Academic Press, 2002.
  6. Si + SiH4 Reactions and Implications for Hot-Wire CVD of a-Si:H. Computational Studies. Richard P. Muller, William A. Goddard, III, Jason K. Holt, and David G. Goodwin. Material Research Society Symposium Proceedings, 609, A6.1.1 (2001).
  7. Semiempirical and ab initio modeling of chemical processes: From aqueous solution to enzymes. Richard P. Muller, Jan Florian, and Arieh Warshel. NATO Symposium Series: Biomolecular Structure and Dynamics: Recent Experimental and Theoretical Advances. G. Vergoten, ed.
  8. Calculations of chemical processes in solution by density functional and other quantum mechanical techniques. Richard P. Muller, Tomek Wesolowski, and Arieh Warshel. Density Functional Methods in Chemistry and Materials Science, M. Springborg, ed. John Wiley and Sons, New York, 1997.
  9. Ab initio calculations of free energy barriers for proton transfer in [FHF]- in solution. Richard P. Muller and Arieh Warshel. Pacific Syposium for Biocomputing 1996 L. Hunter and T. Klein, eds. World Scientific Press, Singapore, 1996, p. 524.
  10. Development and Optimization of Quantum Chemical Techniques for Application to Large Molecules. Richard P. Muller, Graduate Dissertation, California Institute of Technology, 1994.
  11. Jaguar Program Suite. Murco N. Ringnalda, Jean-Marc Langlois, B. Horace Greeley, Thomas V. Russo, Richard P. Muller, Bryan Marten, Yongdo Won, Robert E. Donnelly, Jr., W. Thomas Pollard, Gregory H. Miller, William A. Goddard, III, and Richard A. Friesner. Schrodinger, Inc., 1993.

Contact Me

Contact information:

Email: rmuller@sandia.gov
Phone: 505-284-3669
FAX: 505-284-2518
Web: http://www.cs.sandia.gov/~rmuller

My office is in the Computer Science Research Institute at Sandia, at 1450 Innovation Parkway, Albuquerque, NM. Map/Driving Instructions.

Mailing Address:

Multiscale Dynamic Material Models
Sandia National Labs
P.O. Box 5800, Mail Stop 1322
Albuquerque, NM 87185-1322

Mail that needs a street address (e.g. express mail/Fed Ex):

Sandia National Laboratories
Building CSRI/270
1515 Eubank SE
Albuquerque, NM 87123-1319

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