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Citing TeraChem

Any published work that utilizes TeraChem shall include the following references:

  • I.S. Ufimtsev and T. J. Martínez, Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients and First Principles Molecular Dynamics, J. Chem. Theo. Comp. 5 2619 (2009).
  • A. V. Titov, I. S. Ufimtsev, N. Luehr, and T. J. Martínez, Generating Efficient Quantum Chemistry Codes for Novel Architectures, J. Chem. Theo. Comp. 9 213 (2013).

Additionally, there are certain modules of the code that should be referenced when used:

  • Effective Core Potentials:
    • C. Song, L.-P. Wang, and T. J. Martínez, Automated Code Engine for Graphical Processing Units: Application the Effective Core Potential Integrals and Gradients J. Chem. Theo. Comp. 12 92 (2016).
  • Time-dependent Density Functional Theory (TDDFT):
    • C. M. Isborn, N. Luehr, I. S. Ufimtsev, and T. J. Martínez, Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units, J. Chem. Theo. Comp. 7 1814 (2011).
  • Polarizable Continuum Models (PCM):
    • Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models, J. Chem. Theo. Comp. 11 3131 (2015).
  • Hole-hole Tamm-Dancoff approximated (hh-TDA) DFT:
    • C. Bannwarth, J. K. Yu, E. G. Hohenstein, T. J. Martínez, Hole-hole Tamm-Dancoff-approximated density functional theory: a highly efficient electronic structure method incorporating dynamic and static correlation, J. Chem. Phys. 153 024110 (2020).
  • Constrained QM/MM for liquids with flexible boundary layer using exchange (FlexiBLE):
    • Z. Shen, W. J. Glover, Flexible boundary layer using exchange for embedding theories. I. Theory and implementation J. Chem. Phys. 155 p224112 (2021).

TeraChem benefits from a number of third-party codes and these should be referenced appropriately when their functionality is used:

  • Geometry optimization or transition state finding:
    • J. Kästner, J.M. Carr, T.W. Keal, W. Thiel, A. Wander and P. Sherwood, DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations, J. Phys. Chem. A 113 11856 (2009).
    • T. P. M. Goumans, C. R. A. Catlow, W. A. Brown, J. Kästner, and P. Sherwood, An Embedded Cluster Study of the Formation of Water on Interstellar Dust Grains, Phys. Chem. Chem. Phys. 11 5431 (2009).
    • L. P. Wang and C. C. Song, Geometry optimization made simple with translation and rotation coordinates, J. Chem. Phys. 144 214108 (2016).
  • Dispersion corrections:
    • S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu J. Chem. Phys. 132 154104 (2010).
    • S. Grimme, S. Ehrlich, and L. Goerigk, Effect of the damping function in dispersion corrected density functional theory J. Comput. Chem. 32 1456 (2011).
  • MAGMA routines for GPU-based matrix diagonalization:
    • S. Tomov, J. Dongarra, and M. Baboulin, Towards dense linear algebra for hybrid GPU accelerated manycore systems, Par. Comp. 36 232 (2010).
  • OpenMM:
    • P. Eastman et al, OpenMM 7: Rapid development of high performance algorithms for molecular dynamics, PLOS Comp. Biol. 13 e1005659 (2017).