First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes - Multiscale Molecular Methods in Applied Chemistry - page 37

Acknowledgements The material on single shock Hugoniot is based upon work supported by
the Department of Energy's National Nuclear Security Administration under Award Number DE-
FC52-08NA28613. The material on hydrogel mechanics for tissue engineering scaffolding is
based upon work supported by the National Science Foundation (CMMI 0727870). Any opinions,
findings, and conclusions or recommendations expressed in this material are those of the author/
s and do not necessarily reflect the views of the National Science Foundation. The early develop-
ments of these multiscale multiparadigm methods were initiated with support by DOE under
the ECUT program (Prog. Mgr. Minoo Dastoor) and continued DAPRA under the PROM and
ONR programs (Prog. Mgr. Carey Swartz, Judah Goldwasser, and Steve Wax). Substantial support
was provided by ARO-MURI, ONR-MURI, DURIP, and ASCI projects along with Chevron,
Dow-Corning, Aventis, Asahi Kasei, Intel, PharmSelex, and many other industrial labs.
References
1. de Broglie L (1924) Recherches sur la th ´ orie des quanta
2. Schrodinger E (1926) Quantification of the eigen-value problem. Ann Phys 79(6):489-527
3. Messiah A (ed) (1999) Quantum mechanics, vol 1. Reprinted by Dover Publications,
Mineola, NY
4. Anderson JB (1976) Quantum chemistry by Random-Walk - H2p, H þ 3d3h1a'1, H-23-
Sigma þ U, H-41-Sigma þ G, Be1s. J Chem Phys 65(10):4121-4127
5. Williamson AJ, Hood RQ, Grossman JC (2001) Linear-scaling quantum Monte Carlo
calculations. Phys Rev Lett 8724(24):246406-(4)
6. Reboredo FA, Williamson AJ (2005) Optimized nonorthogonal localized orbitals for linear
scaling quantum Monte Carlo calculations. Phys Rev B 71(12):121105-(4)
7. Morokuma K et al (2001) Model studies of the structures, reactivities, and reaction mechan-
isms of metalloenzymes. Ibm J Res Dev 45(3-4):367-395
8. Fisher DR et al (2008) An optimized initialization algorithm to ensure accuracy in quantum
Monte Carlo calculations. J Comput Chem 29(14):2335-2343
9. Anderson AG, Goddard WA, Schroder P (2007) Quantum Monte Carlo on graphical
processing units. Comput Phys Commun 177(3):298-306
10. Anderson AG, Goddard WA (2010) Generalized valence bond wave functions in quantum
Monte Carlo. J Chem Phys 132(16):164110-(10)
11. Born M, Oppenheimer R (1927) Quantum theory of molecules. Ann Phys 84(20):0457-0484
12. Frisch MJ et al (2004) Gaussian. Gaussian, Inc., Wallingford CT
13. Schmidt MW et al (1993) General atomic and molecular electronic-structure system.
J Comput Chem 14(11):1347-1363
14. Jaguar (1991-2000) Jaguar. Schrodinger, Inc., Portland, OR
15. Kresse G, Hafner J (1993) Ab initio molecular-dynamics for liquid-metals. Phys Rev B
47(1):558-561
16. Dovesi R et al (2006) Crystal, U.o. Torino, Editor. 2006: Torino
17. Segall MD et al (2002) First-principles simulation: ideas, illustrations and the CASTEP code.
J Phys Condens Matter 14(11):2717-2744
18. Schultz PA (2007) SeqQuest electronic structure code. Sandia National Laboratories,
Albuquerque
19. Harvey J (2001) Molecular electronic structure. Available from: http://www.chm.bris.ac.uk/
pt/harvey/elstruct/beyond_hf.html
20. Moller C, Plesset MS (1934) Note on an approximation treatment for many-electron systems.
Phys Rev 46(7):0618-0622
21. Carter EA, Goddard WA (1988) Correlation-consistent configuration-interaction - accurate
bond-dissociation energies from simple wave-functions. J Chem Phys 88(5):3132-3140