This Article 
   
 Share 
   
 Bibliographic References 
   
 Add to: 
 
Digg
Furl
Spurl
Blink
Simpy
Google
Del.icio.us
Y!MyWeb
 
 Search 
   
Creating a GUI for Zori, a Quantum Monte Carlo Program
January/February 2009 (vol. 11 no. 1)
pp. 41-47
Roberto Olivares-Amaya, Harvard University
Romelia Salomón-Ferrer, University of California, Berkeley
William A. Lester Jr., California Institute of Technology
Carlos Amador-Bedolla, University of California, Berkeley
Rappture is a new GUI development kit that enables a developer to build an I/O interface for a specific application. In this article, the authors describe the Rappture toolkit's use in generating a GUI for the Zori computer code, a quantum Monte Carlo program.

1. M. Lundstrom and G. Klimeck, "The NCN: Science, Simulation, and Cyber Services," Proc. 2006 IEEE Conf. Emerging Technologies –Nanoelectronics, IEEE CS Press, 2006, pp. 496–500.
2. A. Aspuru-Guzik et al., "Zori 1.0: A Parallel Quantum Monte Carlo Electronic Structure Package" J. Computational Chemistry, vol. 26, no. 8, 2005, pp. 856–862.
3. B.L. Hammond, W.A. Lester Jr., and P.J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry, World Scientific, 1994.
4. J.B. Anderson, "Quantum Monte Carlo: Atoms, Molecules, Clusters, Liquids and Solids," Reviews in Computational Chemistry, vol. 13, K.B. Lipkowitz, and D.B. Boyd eds. Wiley-VCH, 1999, pp. 132–182.
5. W.M.C. Foulkes et al., "Quantum Monte-Carlo Simulations of Solids," Rev. Modern Physics, vol. 73, no. 1, 2001, pp. 33–83.
6. A. Aspuru-Guzik, and W.A. Lester Jr., "Quantum Monte Carlo Methods for the Solution of the Schrödinger Equation for Molecular Systems in Computational Chemistry," Handbook of Numerical Analysis: Special Volume, Computational Chemistry, vol. 10, C. Le Bris ed. Elsevier, 2003, pp. 485–535.
7. A. Aspuru-Guzik, and W.A. Lester, Jr., "Quantum Monte Carlo: Theory and Application to Molecular Systems," Advances in Quantum Chemistry, vol. 49, Elsevier, 2005, pp. 209–226.
8. P.J. Reynolds et al., "Fixed-Node Quantum Monte Carlo for Molecules," J. Chemical Physics, vol. 77, no. 11, 1982, pp. 5593–5603.
9. M. Schmidt et al., "General Atomic and Molecular Electronic Structure System," J. Computational Chemistry, vol. 14, no. 11, 1993, pp. 1347–1363.
10. G. Velde et al., "Chemistry with ADF," J. Computational Chemistry, vol. 22, no. 9, 2001, pp. 931–967.
11. G. Klimeck et al., "NEMO 3-D and nanoHUB: Bridging Research and Education," Proc. 6th IEEE Conf. 2006, IEEE CS Press, pp. 441–444.
12. B. Radak, H. Hwang, and G.C. Schatz, "Modeling Ion Channels Using Poisson-Nernst-Planck Theory as an Integrated Approach to Introducing Nanotechnology Concepts: The PNP Cyclic Peptide Ion Channel Model," J. Chemical Education, vol. 85, no. 5, 2008, pp. 744–748.

Index Terms:
applicative (functional) programming, visual programming, user interfaces, education, chemistry, physics, computer applications
Citation:
Roberto Olivares-Amaya, Romelia Salomón-Ferrer, William A. Lester Jr., Carlos Amador-Bedolla, "Creating a GUI for Zori, a Quantum Monte Carlo Program," Computing in Science and Engineering, vol. 11, no. 1, pp. 41-47, Jan.-Feb. 2009, doi:10.1109/MCSE.2009.5
Usage of this product signifies your acceptance of the Terms of Use.