Publications Using MPQC

We request that publications using results produced by MPQC cite it as described by the CITATION file in the MPQC distribution. These generally have the form:
  • The Massively Parallel Quantum Chemistry Program (MPQC), Version version, Curtis L. Janssen, Ida B. Nielsen, Matt L. Leininger, Edward F. Valeev, Joseph P. Kenny, Edward T. Seidl, Sandia National Laboratories, Livermore, CA, USA, 2008. Substitute the version number for version. The version of the CVS trunk is 3.0 alpha.
  • The Massively Parallel Quantum Chemistry Program (MPQC), Version version, Curtis L. Janssen, Ida B. Nielsen, Matt L. Leininger, Edward F. Valeev, Joseph P. Kenny, Edward T. Seidl, Sandia National Laboratories, Livermore, CA, 2008. Modified by author, institution, location, year.

Publications Discussing MPQC's Design and Algorithms

  • C. L. Janssen, I. M. B. Nielsen, ``Parallel Computing in Quantum Chemistry'', Boca Raton, FL: CRC Press, April, 2008.
  • J. P. Kenny, C. L. Janssen, E. F. Valeev, T. L. Windus, ``Components for integral evaluation in quantum chemistry'', J. Comput. Chem., 29, 562 (2008).
  • C. L. Janssen, J. P. Kenny, I. M. B. Nielsen, M. Krishnan, V. Gurumoorthi, E. F. Valeev, T. L. Windus, ``Enabling new capabilities and insights from quantum chemistry by using component architectures'', J. Phys.: Conf. Ser., 46, 220-228 (2006). This article is available online.
  • J. P. Kenny, S. J. Benson, Y. Alexeev, J. Sarich, C. L. Janssen, L. Curfman Mcinnes, M. Krishnan, J. Nieplocha, E. Jurrus, C. Fahlstrom, T. L. Windus, ``Component-based integration of chemistry and optimization software'', J. Comp. Chem., 25, 1717 (2004).
  • C. L. Janssen, ``Quantum Chemistry on Clusters'', ClusterWorld, 2, 18 (August 2004). A preprint is available.
  • E. F. Valeev, C. L. Janssen, ``Second-order Møller-Plesset theory with linear R12 terms (MP2-R12) revisited: auxiliary basis set method and massively parallel implementation'', J. Chem. Phys., 121, 1214 (2004).
  • I. M. B. Nielsen and C. L. Janssen, ``Multi-Threading: A New Dimension to Massively Parallel Scientific Computation'', Comp. Phys. Comm., 128, 238, (2000).
  • I. M. B. Nielsen, "A New Direct MP2 Gradient Algorithm with Implementation on a Massively Parallel Computer", Chem. Phys. Lett. 255, 210 (1996).
  • I. M. B. Nielsen and E. T. Seidl, "Parallel Direct Implementations of Second-Order Perturbation Theories", J. Comp. Chem. 16, 1301 (1995).
  • C. L. Janssen, E. T. Seidl, and M. E. Colvin, ``Object-Oriented Implementation of Parallel Ab Initio Programs'', in ACS Symposium Series 592, ``Parallel Computers in Computational Chemistry'', T. Mattson, Ed., 1995. This paper is somewhat out-of-date.

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