- Physical Review Journals
All JournalsPhysics Magazine
Access Provided by Xinjiang University

Physical Review B

Export citation

Export citation

Choose format for download:

Download Citation
  • Access by Xinjiang University

Starting-point-independent quantum Monte Carlo calculations of iron oxide

Joshua P. Townsend1,*, Sergio D. Pineda Flores2, Raymond C. Clay, III1, Thomas R. Mattsson1, Eric Neuscamman2, Luning Zhao3, R. E. Cohen4, and Luke Shulenburger1

  • 1High Energy Density Physics Theory, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA
  • 2Department of Chemistry, University of California, Berkeley, California 94720, USA
  • 3Department of Chemistry, University of Washington, Seattle, Washington 98195, USA
  • 4Extreme Materials Initiative, Earth and Planets Laboratory, Carnegie Institution for Science, Washington DC 20015-1305, USA

  • *jptowns@sandia.gov
PDF

Phys. Rev. B 102, 155151 – Published 30 October, 2020

DOI: https://doi.org/10.1103/PhysRevB.102.155151

Abstract

Quantum Monte Carlo (QMC) methods are useful for studies of strongly correlated materials because they are many body in nature and use the physical Hamiltonian. Typical calculations assume as a starting point a wave function constructed from single-particle orbitals obtained from one-body methods, e.g., density functional theory. However, mean-field-derived wave functions can sometimes lead to systematic QMC biases if the mean-field result poorly describes the true ground state. Here, we study the accuracy and flexibility of QMC trial wave functions using variational and fixed-node diffusion QMC estimates of the total spin density and lattice distortion of antiferromagnetic iron oxide (FeO) in the ground state B1 crystal structure. We found that for relatively simple wave functions the predicted lattice distortion was controlled by the choice of single-particle orbitals used to construct the wave function, rather than by subsequent wave function optimization techniques within QMC. By optimizing the orbitals with QMC, we then demonstrate starting-point independence of the trial wave function with respect to the method by which the orbitals were constructed by demonstrating convergence of the energy, spin density, and predicted lattice distortion for two qualitatively different sets of orbitals. The results suggest that orbital optimization is a promising method for accurate many-body calculations of strongly correlated condensed phases.

View figure in article

Physics Subject Headings (PhySH)

Article Text

References (53)

  1. D. Adler, Rev. Mod. Phys. 40, 714 (1968).
  2. N. Mott, Metal-Insulator Transitions (Taylor and Francis, London, UK, 1974).
  3. M. P. Pasternak, R. D. Taylor, R. Jeanloz, X. Li, J. H. Nguyen, and C. A. McCammon, Phys. Rev. Lett. 79, 5046 (1997).
  4. J. Badro, V. V. Struzhkin, J. Shu, R. J. Hemley, H.-k. Mao, C.-c. Kao, J.-P. Rueff, and G. Shen, Phys. Rev. Lett. 83, 4101 (1999).
  5. S. Ono, Y. Ohishi, and T. Kikegawa, J. Phys.: Condens. Matter 19, 036205 (2007).
  6. A. O. Shorikov, Z. V. Pchelkina, V. I. Anisimov, S. L. Skornyakov, and M. A. Korotin, Phys. Rev. B 82, 195101 (2010).
  7. R. A. Fischer, A. J. Campbell, G. A. Shofner, O. T. Lord, P. Dera, and V. B. Prakapenka, Earth Planet. Sci. Lett. 304, 496 (2011).
  8. K. Ohta, R. E. Cohen, K. Hirose, K. Haule, K. Shimizu, and Y. Ohishi, Phys. Rev. Lett. 108, 026403 (2012).
  9. C. Shull, W. Strauser, and E. Wollan, Phys. Rev. 83, 333 (1951).
  10. B. T. M. Willis and H. P. Rooksby, Acta Crystallogr. 6, 827 (1953).
  11. D. G. Isaak, R. E. Cohen, M. J. Mehl, and D. J. Singh, Phys. Rev. B 47, 7720 (1993).
  12. R. E. Cohen, I. I. Mazin, and D. G. Isaak, Science 275, 654 (1997).
  13. I. I. Mazin, Y. Fei, R. Downs, and R. E. Cohen, Am. Mineral. 83, 451 (1998).
  14. Z. Fang, K. Terakura, H. Sawada, T. Miyazaki, and I. Solovyev, Phys. Rev. Lett. 81, 1027 (1998).
  15. Z. Fang, I. V. Solovyev, H. Sawada, and K. Terakura, Phys. Rev. B 59, 762 (1999).
  16. S. A. Gramsch, R. E. Cohen, and S. Y. Savrasov, Am. Mineral. 88, 257 (2003).
  17. M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71, 035105 (2005).
  18. J. Kolorenč and L. Mitas, Phys. Rev. Lett. 101, 185502 (2008).
  19. J. Kolorenč, S. Hu, and L. Mitas, Phys. Rev. B 82, 115108 (2010).
  20. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001).
  21. R. Needs, M. Towler, N. Drummond, and P. L. Ríos, J. Phys.: Condens. Matter 22, 023201 (2010).
  22. C. Filippi and S. Fahy, J. Chem. Phys. 112, 3523 (2000).
  23. N. D. Drummond, M. D. Towler, and R. J. Needs, Phys. Rev. B 70, 235119 (2004).
  24. P. López Ríos, A. Ma, N. D. Drummond, M. D. Towler, and R. J. Needs, Phys. Rev. E 74, 066701 (2006).
  25. C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, and R. G. Hennig, Phys. Rev. Lett. 98, 110201 (2007).
  26. J. Toulouse and C. J. Umrigar, J. Chem. Phys. 128, 174101 (2008).
  27. T. Helgaker, P. Jorgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, Hoboken, NJ, 2014).
  28. S. Pathak and L. K. Wagner, J. Chem. Phys. 149, 234104 (2018).
  29. E. Giner, R. Assaraf, and J. Toulouse, Mol. Phys. 114, 910 (2016).
  30. J. Ludovicy, K. H. Mood, and A. Lüchow, J. Chem. Theory Comput. 15, 5221 (2019).
  31. J. Hermann, Z. Schätzle, and F. Noé, Nat. Chem. 12, 891 (2020).
  32. D. Pfau, J. S. Spencer, A. G. D. G. Matthews, and W. M. C. Foulkes, Phys. Rev. Research 2, 033429 (2020).
  33. R. Jastrow, Phys. Rev. 98, 1479 (1955).
  34. T. Kato, Commun. Pure Appl. Math. 10, 151 (1957).
  35. M. G. Endres, D. B. Kaplan, J.-W. Lee, and A. N. Nicholson, Phys. Rev. Lett. 107, 201601 (2011).
  36. R. M. Martin, L. Reining, and D. M. Ceperley, Interacting Electrons: Theory and Computational Approaches (Cambridge University Press, Cambridge, 2016).
  37. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009).
  38. J. T. Krogel, J. A. Santana, and F. A. Reboredo, Phys. Rev. B 93, 075143 (2016).
  39. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
  40. J. Kim, A. Baczewski, T. Beaudet, A. Benali, C. Bennett, M. Berrill, N. Blunt, E. J. L. Borda, M. Casula, D. Ceperley, S. Chiesa, B. K. Clark, R. Clay, K. Delaney, M. Dewing, K. Esler, H. Hao, O. Heinonen, P. R. C. Kent, J. T. Krogel, I. Kylanpaa, Y. W. Li, M. G. Lopez, Y. Luo, F. Malone, R. Martin, A. Mathuriya, J. McMinis, C. Melton, L. Mitas, M. A. Morales, E. Neuscamman, W. Parker, S. Flores, N. A. Romero, B. Rubenstein, J. Shea, H. Shin, L. Shulenburger, A. Tillack, J. Townsend, N. Tubman, B. van der Goetz, J. Vincent, D. C. Yang, Y. Yang, S. Zhang, and L. Zhao, J. Phys.: Condens. Matter 30, 195901 (2018).
  41. L. Zhao and E. Neuscamman, J. Chem. Theory Comput. 13, 2604 (2017).
  42. K. Esler, J. Kim, D. Ceperley, and L. Shulenburger, Comput. Sci. Eng. 14, 40 (2012).
  43. Y. Luo, K. P. Esler, P. R. C. Kent, and L. Shulenburger, J. Chem. Phys. 149, 084107 (2018).
  44. M. Holzmann, B. Bernu, and D. M. Ceperley, Phys. Rev. B 74, 104510 (2006).
  45. P. Battle and A. Cheetham, J. Phys. C 12, 337 (1979).
  46. H. Fjellvåg, F. Grønvold, S. Stølen, and B. Hauback, J. Solid State Chem. 124, 52 (1996).
  47. J. Kanamori, J. Appl. Phys. 31, S14 (1960).
  48. P. W. Anderson, Phys. Rev. 79, 350 (1950).
  49. N. Trivedi and D. M. Ceperley, Phys. Rev. B 41, 4552 (1990).
  50. G. Trimarchi, Z. Wang, and A. Zunger, Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO, Phys. Rev. B 97, 035107 (2018).
  51. J. P. Townsend, S. D. Pineda Flores, R. C. Clay III, T. R. Mattsson, E. Neuscamman, L. Zhao, R. E. Cohen, and L. Shulenburger, dataset for “Starting-point independent quantum Monte Carlo calculations of iron oxide”, 2020, doi: 10.18126/nur5-90xb.
  52. www.gausscentre.eu.
  53. www.lrz.de.

Outline

Information

Phys. Rev. B 102, 155151– Published 30 October, 2020
  • Received 29 April 2020
  • Revised 24 August 2020
  • Accepted 16 September 2020
Crossmark - Check for updates button

©2020 American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation