Computational Scientist
Computational Scientist

Biography

Dr. Daniel Mejía-Rodríguez is a postdoctoral research associate with the Systems Modeling and Computational Science team in PNNL’s Environmental Molecular Sciences Division and the Environmental Molecular Sciences Laboratory (EMSL) user program. Mejía-Rodríguez has gained considerable expertise in density functional theory, especially in the development of exchange-correlation density functional approximations, as well as in the development and implementation of low-order scaling methods within density functional theory. Prior to his arrival at PNNL and EMSL, Mejía-Rodríguez was part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy.

Research Interest

  • Development of exchange-correlation and kinetic density functional approximations 

  • Implementation of high-performance computational algorithms for quantum chemistry and condensed matter packages 

  • Applications of electronic structure methods to problems in chemical physics and materials sciences 

  • Density-fitting and resolution-of-the-identity algorithms 

  • Orbital-free density functional theory 

Education

  • Postdoctoral Research Associate, University of Florida, 2016 – 2020  

  • Postdoctoral Researcher, Université Paris Sud, 2016 

  • PhD in Theoretical Chemistry, Cinvestav, 2015 

  • BSc in Pharmaceutical Chemistry, National Polytechnic Institute, 2007 

Affiliations and Professional Service

  • American Physical Society 

Awards and Recognitions

  • Mexican National Researcher, Level I 

Publications

2020 

  • Aprà, E., E. J. Bylaska, W. A. De Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. Van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning, Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin Del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-De-La-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison. 2020. "NWChem: Past, present, and future." Journal of Chemical Physics 152 (18). https://doi.org/10.1063/5.0004997.   

  • Mejía-Rodríguez, D., and S. B. Trickey. 2020. “Meta-GGA Performance in Solids at Almost GGA Cost.” Physical Review B 102 (12). https://doi.org/10.1103/PhysRevB.102.121109.  

  • Hinz, J., V. V. Karasiev, S.X. Hu, M. Zaghoo, D. Mejía-Rodríguez, S.B. Trickey, and L. Calderín. 2020. “Fully consistent density functional theory determination of the insulator-metal transition boundary in warm dense hydrogen.” Physical Review Research 2, 032065(R). https://doi.org/10.1103/PhysRevResearch.2.032065  

  • Mejía-Rodríguez, D., and S.B. Trickey. 2020. “Spin-crossover from a well-behaved, low-cost meta-GGA density functional.” The Journal of Physical Chemistry A, https://doi.org/10.1021/acs.jpca.0c08883  

2019 

  • Mejía-Rodríguez, D., and A. De La Lande. 2019. “Multicomponent Density Functional Theory with Density Fitting.” Journal of Chemical Physics 150 (17). https://doi.org/10.1063/1.5078596.  

  • Mejía-Rodríguez, D., and S. B. Trickey. 2019. “Analysis of over-Magnetization of Elemental Transition Metal Solids from the Scan Density Functional.” Physical Review B 100 (4). https://doi.org/10.1103/PhysRevB.100.041113.  

  • Mejía-Rodríguez, D., and S. B. Trickey. 2019. “Comment on "Regularized Scan Functional" [J. Chem. Phys. 150, 161101 (2019)].” Journal of Chemical Physics 151 (20). https://doi.org/10.1063/1.5120408.  

2018 

  • Delesma, F. A., G. Geudtner, D. Mejía-Rodríguez, P. Calaminici, and A. M. Köster. 2018. “Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange.” Journal of Chemical Theory and Computation 14 (11): 5608-5616. https://doi.org/10.1021/acs.jctc.8b00436.  

2017 

  • Mejia-Rodriguez, D., and S. B. Trickey. 2017. “Deorbitalization Strategies for Meta-Generalized-Gradient-Approximation Exchange-Correlation Functionals.” Physical Review A 96 (5). https://doi.org/10.1103/PhysRevA.96.052512.  

2016 

  • Delgado-Venegas, R. I., D. Mejía-Rodríguez, R. Flores-Moreno, P. Calaminici, and A. M. Köster. 2016. “Analytic Second Derivatives from Auxiliary Density Perturbation Theory.” Journal of Chemical Physics 145 (22). https://doi.org/10.1063/1.4971292.  

2015 

  • Vásquez-Pérez, J. M., G. U. Gamboa, D. Mejía-Rodríguez, A. Alvarez-Ibarra, G. Geudtner, P. Calaminici, and A. M. Köster. 2015. “Influence of Spin Multiplicity on the Melting of Na55+.” Journal of Physical Chemistry Letters 6 (22): 4646-4652. https://doi.org/10.1021/acs.jpclett.5b01983.  

  • Mejía-Rodríguez, D., R. I. Delgado Venegas, P. Calaminici, and A. M. Köster. 2015. “Robust and Efficient Auxiliary Density Perturbation Theory Calculations.” Journal of Chemical Theory and Computation 11 (4): 1493-1500. https://doi.org/10.1021/ct501065g.  

  • Mejía-Rodríguez, D., X. Huang, J. M. del Campo, and A. M. Köster. 2015. Hybrid Functionals with Variationally Fitted Exact Exchange. https://doi.org/10.1016/bs.aiq.2015.03.009  

  • Salahub, D. R., S. Y. Noskov, B. Lev, R. Zhang, V. Ngo, A. Goursot, P. Calaminici, A. M. Köster, A. Alvarez-Ibarra, D. Mejía-Rodríguez, J. Řezáč, F. Cailliez, and A. De La Lande. 2015. “QM/MM Calculations with DeMon2k.” Molecules 20 (3): 4780-4812. https://doi.org/10.3390/molecules20034780.  

2014 

  • Mejía-Rodríguez, D., and A. M. Köster. 2014. “Robust and Efficient Variational Fitting of Fock Exchange.” Journal of Chemical Physics 141 (12). https://doi.org/10.1063/1.4896199.  

2008 

  • Salgado-Zamora, H., M. Velazquez, H. Cervantes, D. Mejia, M. E. Campos-Aldrete, and R. Jimenez. 2008. “Influence of the 2-Aryl Group on the ipso Electrophilic Substitution Process of 2-Arylimidazo[1,2-A]Pyridines.” Heterocyclic Communications 14 (1-2): 27-32. https://doi.org/10.1515/HC.2008.14.1-2.27.