Group publications

Publications submitted and published after July 1, 2006:

(41) Linear Assignment Maps for Correlated System-Environment States César A. Rodríguez-Rosario, Kavan Modi, Alán Aspuru-Guzik. Preprint Available at arXiV:0910.5568

(40) Accelerating correlated quantum chemistry calculations using graphical processing units and a mixed-precision matrix multiplication library (MGEMM) Roberto Olivares-Amaya, Mark A. Watson, Richard Edgar, Leslie Vogt, Yihan Shao and Alán Aspuru-Guzik Submitted

(39) Theoretical Characterization of the Air-stable, High-mobility Dinaphtho[2,3-b:2’3’-f]thieno[3,2-b]-thiophene Organic Semiconductor Roel S. Sánchez-Carrera, Sule Atahan, Joshua Schrier, and Alán Aspuru-Guzik. Submitted.

(38) Quantum Information for Chemistry and Biology (Opinion Column). Alan Aspuru-Guzik .The Quantum Times, Newsletter of the Topical Group of Quantum Information, American Physical Society. (2009) Download here

(37) Non-Markovian Quantum Jumps in Excitonic Energy Transfer Patrick Rebentrost, Rupak Chakraborty and Alan Aspuru-Guzik. Journal of Chemical Physics 131, 184102 (2009).

(36) Quantum algorithm for molecular properties and geometry optimization Ivan Kassal, and Alan Aspuru-Guzik Journal of Chemical Physics. Accepted and In Press. Preprint available: arxiv.0908.1921

(35) Engineering directed excitonic energy transfer Alejandro Perdomo, Leslie Vogt, Ali Najmaie and Alan Aspuru-Guzik Submitted.

(34) Quantum Process Estimation via Generic Two-Body Correlations Masoud Mohseni, Ali T. Rezakhani, Julio T. Barreiro, Paul G. Kwiat and Alan Aspuru-Guzik. Submitted. Preprint available arXiv:0906.3064

(33) Quantum stochastic walks: A generalization of classical random walks and quantum walks. César A. Rodríguez-Rosario, James D. Whitfield and Alán Aspuru-Guzik. Submitted. Preprint available arXiv:0905.2942.

(32) Towards Quantum Chemistry on a Quantum Computer. Ben P. Lanyon, James D. Whitfield, Geoff G. Gillett, Michael E. Goggin, Marcelo P. Almeida, Ivan Kassal, Jacob D. Biamonte, Masoud Mohseni, Ben J. Powell, Marco Barbieri, Alan Aspuru-Guzik and Andrew G. White. Accepted. Preprint available arXiv:0905.0887.

(31) On the chemical bonding effects in the Raman response: Benzenethiol adsorbed on silver clusters. Semion Saikin, Roberto Olivares-Amaya, Dmitrij Rappoport, Michael Stopa and Alán Aspuru-Guzik. Physical Chemistry Chemical Physics. 11, 9401 - 9411 (2009)

(30) Time-Dependent Density Functional Theory for Open Quantum Systems using Closed Systems. Joel Yuen-Zhou, César Rodríguez-Rosario and Alán Aspuru-Guzik. Submitted. Preprint available arXiv:0902.4505.

(29) Sombrero adiabatic quantum computation. Alejandro Perdomo, Salvador E. Venegas-Andraca and Alán Aspuru-Guzik. Submitted. Preprint available arXiv:0807.0354.

(28) Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics. Michele Ceotto, Sule Atahan, Gian Franco Tantardini and Alán Aspuru-Guzik. Journal of Chemical Physics 130, 234113 (2009); DOI:10.1063/1.3155062

(27) Role of Quantum Coherence and Environmental Fluctuations in Chromophoric Energy Transport. Patrick Rebentrost, Masoud Mohseni and Alán Aspuru-Guzik. Journal of Physical Chemistry B 113, 9942 (2009). Preprint available arXiv:0806.4725.

(26) Time-dependent current-density functional theory for generalized open quantum systems. Joel Yuen-Zhou, César Rodríguez-Rosario and Alán Aspuru-Guzik. Physical Chemistry Chemical Physics, 11, 4509, (2009) DOI: 10.1039/b903064f.

(25) First-principles semiclassical initial value representation molecular dynamics. Michele Ceotto, Sule Atahan, Sangwoo Shim, Gian Franco Tantardini and Alán Aspuru-Guzik. Physical Chemistry Chemical Physics 11, 3861-3867 (2009). DOI:10.1039/b820785b. Also at arXiv:0712.0424.

(24) Preparation of many-body states for quantum simulation. Nicholas J. Ward, Ivan Kassal and Alán Aspuru-Guzik. Journal of Chemical Physics 130, 194105 (2009). Also at arXiv:0812.2681. This article was selected for the Virtual Journal of Quantum Information, Volume 9 Issue 6 (2009)

(23) Environment-assisted quantum transport. Patrick Rebentrost, Masoud Mohseni, Ivan Kassal, Seth Lloyd and Alán Aspuru-Guzik. New Journal of Physics 11, 033003 (2009). Also at arXiv:0807.0929.

(22) Polynomial-time quantum algorithm for the simulation of chemical dynamics. Ivan Kassal, Stephen P. Jordan, Peter J. Love, Masoud Mohseni and Alán Aspuru-Guzik. Proceedings of the National Academy of Sciences 105, 18681-18686 (2008). Also at arXiv:0801.2986.

(21) Environment-assisted quantum walks in energy transfer of photosynthetic complexes. Masoud Mohseni, Patrick Rebentrost, Seth Lloyd and Alán Aspuru-Guzik. Journal of Chemical Physics 129, 174106 (2008). Also at arXiv:0805.2741. Also selected for the Virtual Journal of Biological Physics Research 16(10) (2008).

(20) Quantum algorithm for obtaining the energy spectrum of molecular systems. Hefeng Wang, Sabre Kais, Alán Aspuru-Guzik and Mark R. Hoffmann. Physical Chemistry Chemical Physics 10, 5388-5393 (2008). DOI: 10.1039/b804804e.

(19) Examination of pigments on Thai manuscripts: the first identification of copper citrate. Katherine Eremin, Jens Stenger, Jo Fan Huang, Alán Aspuru-Guzik, Theodore Betley, Leslie Vogt, Ivan Kassal, Scott Speakman and Narayan Khandekar. Journal of Raman Spectroscopy 39, 1057-1065 (2008). DOI: 10.1002/jrs.1985.

(18) Construction of model Hamiltonians for adiabatic quantum computation and its application to finding low-energy conformations of lattice protein models. Alejandro Perdomo, Colin Truncik, Ivan Tubert-Brohman, Geordie Rose and Alán Aspuru-Guzik. Physical Review A 78, 012320 (2008). Also at arXiv:0801.3625. Also selected for the Virtual Journal of Biological Physics Research 16(2) (2008), the Virtual Journal of Quantum Information 8(7) (2008), and the Virtual Journal of Nanoscale Science and Technology 18(4) (2008).

(17) Direct estimation of single- and two-qubit Hamiltonians and relaxation rates. Masoud Mohseni, Ali T. Rezakhani and Alán Aspuru-Guzik. Physical Review A 77, 042320 (2008). Also at arXiv:0708.0436.

(16) Accelerating Resolution-of-the-Identity Second-Order Møller-Plesset Quantum Chemistry Calculations with Graphical Processing Units. Leslie Vogt, Roberto Olivares-Amaya, Sean Kermes, Yihan Shao, Carlos Amador-Bedolla and Alán Aspuru-Guzik. Journal of Physical Chemistry A 112, 2049-2057 (2008).

(15) Cuántica por cuántica: química cuántica por computadoras cuánticas. Carlos Amador Bedolla and Alán Aspuru-Guzik. Educacion Quimica 19, 182-187 (2008).

(14) Reagents for electrophilic amination: a quantum Monte-Carlo study. Carlos Amador-Bedolla, Romelia Salomón-Ferrer, William A. Lester, Jr., José Alfredo Vázquez-Martínez and Alán Aspuru-Guzik. Journal of Chemical Physics 126, 204308 (2007).

(13) Las computadoras cuánticas y la química cuántica. Alán Aspuru-Guzik and Carlos Amador-Bedolla. Anuario Latinoamericano de Educación Química XXII, 242-251 (2007).

(12) Fast evaluation of the local energy in quantum Monte Carlo. Brian Austin, Alán Aspuru-Guzik and William A. Lester, Jr. in "Recent Advances in Quantum Monte Carlo" (S. M. Rothstein and J. B. Anderson, Eds.) Oxford University Press (2007).

(11) Simulated Quantum Computation of Molecular Energies. A. Aspuru-Guzik, A.D. Dutoi, P.J. Love and M. Head-Gordon. Science 309, 1704-1707 (2005). link

(10) Quantum Monte Carlo: Theory and Application to Molecular Systems Advances in Quantum Chemistry. A. Aspuru-Guzik and W.A. Lester, Jr. 49, 209 (2005). link

(9) Zori 1.0: A parallel quantum Monte Carlo electronic structure package A. Aspuru-Guzik, R. Salomón-Ferrer, B. Austin, R. Perusquía-Flores, M. A. Griffin, R. A. Oliva, D. Skinner, D. Domin, and W. A. Lester, Jr. Journal of Computational Chemistry.26 p. 856, (2005) link

(8) A sparse algorithm for the evaluation of the local energy in quantum Monte Carlo A. Aspuru-Guzik, R. Salomón-Ferrer, B. Austin and W. A. Lester, Jr. Journal of Computational Chemistry 26 p. 708, (2005.) link

(7) Quantum Monte Carlo: Theory and Application to Molecular Systems. A. Aspuru-Guzik and W. A. Lester, Jr. Proceedings of the International Conference on Computational and Mathematical Methods in Science and Engineering, CMMSE- (2004)

(6) Quantum Monte Carlo: Theory and Applications to Atomic, Molecular and Nano Systems . A. Aspuru-Guzik, A. C. Kollias, R. Salomón-Ferrer and W. A. Lester, Jr. Handbook of Theoretical and Computational Nanotechnolgy. Michael Rieth and Wolfram Schommers, Eds. (2005)

(5) Quantum Monte Carlo study of electronic excitations of free-base Porphyrin A. Aspuru-Guzik, O. El Akramine and W. A. Lester, Jr. Journal of Chemical Physics. 120 p. 3049, (2004)

(4) Fermion Monte Carlo study of the Beryllium atom. A. Aspuru-Guzik, M. H. Kalos and W. A. Lester, Jr. Proceedings of The Monte Carlo Method in the Physical Sciences: Celebrating the 50th anniversary
of the Metropolis algorithm. Los Alamos, NM, June 2003. AIP Conference Proceedings 690 371, (2003)

(3) Quantum Monte Carlo methods for the solution of the Schroedinger equation for molecular systems A. Aspuru-Guzik and W. A. Lester, Jr.
Handbook of Numerical Analysis. Handbook of Numerical Analysis, Vol. X. Special Volume: Computational Chemistry. C. Le Bris, Ed. Elsevier, (2003) .link

(2) Soft effective core potentials for quantum Monte Carlo. I. V. Ovcharenko, A. Aspuru-Guzik and W. A. Lester, Jr. Journal of Chemical Physics,114, p. 7790. (2001)

(1) El sueño de la Química (The Dream of Chemistry) A. Aspuru-Guzik. Educación Química 6, 240. (1995)