Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects

Journal of Physical Chemistry Letters

Volumn 8, Issue 7, 2017, Pages 1545-1551

  Marsalek, Ondrej ^a   Markland, Thomas E ^a  

^a STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; ELECTRONIC STRUCTURE; QUANTUM ELECTRONICS; SOLUTIONS;

AQUEOUS ENVIRONMENT; ELECTRONIC QUANTUM; HYBRID DENSITY FUNCTIONAL THEORY; INFRARED AND RAMAN SPECTRA; NUCLEAR QUANTUM EFFECTS; ORDERS OF MAGNITUDE; PATH-INTEGRAL SIMULATION; STRUCTURE AND DYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 85017009293     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.7b00391     Document Type: Article

References (64)

1. Del Ben, M.; Hutter, J.; VandeVondele, J. Probing the structural and dynamical properties of liquid water with models including non-local electron correlation J. Chem. Phys. 2015, 143, 054506 10.1063/1.4927325
2. Chen, W.; Ambrosio, F.; Miceli, G.; Pasquarello, A. Ab initio Electronic Structure of Liquid Water Phys. Rev. Lett. 2016, 117, 186401 10.1103/PhysRevLett.117.186401
3. Wang, L.; Fried, S. D.; Boxer, S. G.; Markland, T. E. Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site Proc. Natl. Acad. Sci. U. S. A. 2014, 111, 18454-18459 10.1073/pnas.1417923111
4. Markland, T. E.; Berne, B. J. Unraveling quantum mechanical effects in water using isotopic fractionation Proc. Natl. Acad. Sci. U. S. A. 2012, 109, 7988-91 10.1073/pnas.1203365109
5. Cao, J.; Voth, G. A. The formulation of quantum statistical mechanics based on the Feynman path centroid density. V. Quantum instantaneous normal mode theory of liquids J. Chem. Phys. 1994, 101, 6184 10.1063/1.468400
6. Jang, S.; Voth, G. A. A derivation of centroid molecular dynamics and other approximate time evolution methods for path integral centroid variables J. Chem. Phys. 1999, 111, 2371 10.1063/1.479515
7. Craig, I. R.; Manolopoulos, D. E. Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics J. Chem. Phys. 2004, 121, 3368 10.1063/1.1777575
8. Habershon, S.; Manolopoulos, D. E.; Markland, T. E.; Miller, T. F. Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space Annu. Rev. Phys. Chem. 2013, 64, 387-413 10.1146/annurev-physchem-040412-110122
9. Gillan, M. J.; Alfè, D.; Michaelides, A. Perspective: How good is DFT for water? J. Chem. Phys. 2016, 144, 130901 10.1063/1.4944633
10. Lee, H.-S.; Tuckerman, M. E. Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit J. Chem. Phys. 2007, 126, 164501 10.1063/1.2718521
11. Bankura, A.; Karmakar, A.; Carnevale, V.; Chandra, A.; Klein, M. L. Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics J. Phys. Chem. C 2014, 118, 29401-29411 10.1021/jp506120t
12. Guidon, M.; Schiffmann, F.; Hutter, J.; VandeVondele, J. Ab initio molecular dynamics using hybrid density functionals J. Chem. Phys. 2008, 128, 214104 10.1063/1.2931945
13. Zhang, C.; Donadio, D.; Gygi, F.; Galli, G. First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals J. Chem. Theory Comput. 2011, 7, 1443-1449 10.1021/ct2000952
14. Distasio, R. A.; Santra, B.; Li, Z.; Wu, X.; Car, R. The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water J. Chem. Phys. 2014, 141, 084502 10.1063/1.4893377
15. Miceli, G.; de Gironcoli, S.; Pasquarello, A. Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions J. Chem. Phys. 2015, 142, 034501 10.1063/1.4905333
16. Santra, B.; Michaelides, A.; Scheffler, M. Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations J. Chem. Phys. 2009, 131, 124509 10.1063/1.3236840
17. Marsalek, O.; Markland, T. E. Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory J. Chem. Phys. 2016, 144, 054112 10.1063/1.4941093
18. Kapil, V.; VandeVondele, J.; Ceriotti, M. Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods J. Chem. Phys. 2016, 144, 054111 10.1063/1.4941091
19. Markland, T. E.; Manolopoulos, D. E. An efficient ring polymer contraction scheme for imaginary time path integral simulations J. Chem. Phys. 2008, 129, 024105 10.1063/1.2953308
20. Markland, T. E.; Manolopoulos, D. E. A refined ring polymer contraction scheme for systems with electrostatic interactions Chem. Phys. Lett. 2008, 464, 256-261 10.1016/j.cplett.2008.09.019
21. Fanourgakis, G. S.; Markland, T. E.; Manolopoulos, D. E. A fast path integral method for polarizable force fields. J. Chem. Phys. 2009, 131, 094102 10.1063/1.3216520
22. Tuckerman, M.; Berne, B. J.; Martyna, G. J. Reversible multiple time scale molecular dynamics J. Chem. Phys. 1992, 97, 1990 10.1063/1.463137
23. Anglada, E.; Junquera, J.; Soler, J. Efficient mixed-force first-principles molecular dynamics Phys. Rev. E: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top. 2003, 68, 55701 10.1103/PhysRevE.68.055701
24. Luehr, N.; Markland, T. E.; Martínez, T. J. Multiple time step integrators in ab initio molecular dynamics J. Chem. Phys. 2014, 140, 084116 10.1063/1.4866176
25. Geng, H. Y. Accelerating ab initio path integral molecular dynamics with multilevel sampling of potential surface J. Comput. Phys. 2015, 283, 299-311 10.1016/j.jcp.2014.12.007
26. Zhang, Y.; Yang, W. Comment on “Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1998, 80, 890-890 10.1103/PhysRevLett.80.890
27. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
28. Remsing, R. C.; Baer, M. D.; Schenter, G. K.; Mundy, C. J.; Weeks, J. D. The role of broken symmetry in solvation of a spherical cavity in classical and quantum water models J. Phys. Chem. Lett. 2014, 5, 2767-2774 10.1021/jz501067w
29. Skinner, L. B.; Galib, M.; Fulton, J. L.; Mundy, C. J.; Parise, J. B.; Pham, V.-T.; Schenter, G. K.; Benmore, C. J. The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation J. Chem. Phys. 2016, 144, 134504 10.1063/1.4944935
30. Goerigk, L.; Grimme, S. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions Phys. Chem. Chem. Phys. 2011, 13, 6670 10.1039/c0cp02984j
31. Gillan, M. J. Many-body exchange-overlap interactions in rare gases and water J. Chem. Phys. 2014, 141, 224106 10.1063/1.4903240
32. Brandenburg, J. G.; Maas, T.; Grimme, S. Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs J. Chem. Phys. 2015, 142, 124104 10.1063/1.4916070
33. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu J. Chem. Phys. 2010, 132, 154104 10.1063/1.3382344
34. Skinner, L. B.; Huang, C.; Schlesinger, D.; Pettersson, L. G. M.; Nilsson, A.; Benmore, C. J. Benchmark oxygen-oxygen pair-distribution function of ambient water from X-ray diffraction measurements with a wide Q-range J. Chem. Phys. 2013, 138, 074506 10.1063/1.4790861
35. Holz, M.; Heil, S. R.; Sacco, A. Temperature-dependent self-diffusion coefficients of water and six selected molecular liquids for calibration in accurate 1H NMR PFG measurements Phys. Chem. Chem. Phys. 2000, 2, 4740-4742 10.1039/b005319h
36. Ceriotti, M.; Fang, W.; Kusalik, P. G.; McKenzie, R. H.; Michaelides, A.; Morales, M. A.; Markland, T. E. Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges Chem. Rev. 2016, 116, 7529-7550 10.1021/acs.chemrev.5b00674
37. Gasparotto, P.; Hassanali, A. A.; Ceriotti, M. Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water J. Chem. Theory Comput. 2016, 12, 1953-1964 10.1021/acs.jctc.5b01138
38. Rossi, M.; Ceriotti, M.; Manolopoulos, D. E. How to remove the spurious resonances from ring polymer molecular dynamics J. Chem. Phys. 2014, 140, 234116 10.1063/1.4883861
39. Hone, T. D.; Rossky, P. J.; Voth, G. A. A comparative study of imaginary time path integral based methods for quantum dynamics J. Chem. Phys. 2006, 124, 154103 10.1063/1.2186636
40. Habershon, S.; Fanourgakis, G. S.; Manolopoulos, D. E. Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water J. Chem. Phys. 2008, 129, 074501 10.1063/1.2968555
41. Ivanov, S. D.; Witt, A.; Shiga, M.; Marx, D. Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water J. Chem. Phys. 2010, 132, 031101 10.1063/1.3290958
42. Paesani, F.; Voth, G. A. A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water J. Chem. Phys. 2010, 132, 014105 10.1063/1.3291212
43. Rossi, M.; Liu, H.; Paesani, F.; Bowman, J.; Ceriotti, M. Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase J. Chem. Phys. 2014, 141, 181101 10.1063/1.4901214
44. -1 Appl. Spectrosc. 1996, 50, 1047-1057 10.1366/0003702963905385
45. Streacker, L.; Ben-Amotz, D. Private communication.
46. Guidon, M.; Hutter, J.; VandeVondele, J. Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations J. Chem. Theory Comput. 2010, 6, 2348-2364 10.1021/ct1002225
47. Liu, J.; Miller, W. H.; Paesani, F.; Zhang, W.; Case, D. A. Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum J. Chem. Phys. 2009, 131, 164509 10.1063/1.3254372
48. Habershon, S.; Manolopoulos, D. E. Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water J. Chem. Phys. 2009, 131, 244518 10.1063/1.3276109
49. Ceriotti, M.; Cuny, J.; Parrinello, M.; Manolopoulos, D. E. Nuclear quantum effects and hydrogen bond fluctuations in water Proc. Natl. Acad. Sci. U. S. A. 2013, 110, 15591-6 10.1073/pnas.1308560110
50. Wang, L.; Ceriotti, M.; Markland, T. E. Quantum fluctuations and isotope effects in ab initio descriptions of water J. Chem. Phys. 2014, 141, 104502 10.1063/1.4894287
51. Ceriotti, M.; Manolopoulos, D. E. Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei Phys. Rev. Lett. 2012, 109, 100604 10.1103/PhysRevLett.109.100604
52. Kapil, V.; Behler, J.; Ceriotti, M. High order path integrals made easy J. Chem. Phys. 2016, 145, 234103 10.1063/1.4971438
53. Morales, M. A.; Gergely, J. R.; McMinis, J.; McMahon, J. M.; Kim, J.; Ceperley, D. M. Quantum Monte Carlo benchmark of exchange-correlation functionals for bulk water J. Chem. Theory Comput. 2014, 10, 2355-2362 10.1021/ct500129p
54. Habershon, S.; Markland, T. E.; Manolopoulos, D. E. Competing quantum effects in the dynamics of a flexible water model J. Chem. Phys. 2009, 131, 024501 10.1063/1.3167790
55. Li, X.-Z.; Walker, B.; Michaelides, A. Quantum nature of the hydrogen bond Proc. Natl. Acad. Sci. U. S. A. 2011, 108, 6369-6373 10.1073/pnas.1016653108
56. McKenzie, R. H.; Bekker, C.; Athokpam, B.; Ramesh, S. G. Effect of quantum nuclear motion on hydrogen bonding J. Chem. Phys. 2014, 140, 174508 10.1063/1.4873352
57. Fang, W.; Chen, J.; Rossi, M.; Feng, Y.; Li, X.-Z.; Michaelides, A. Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs J. Phys. Chem. Lett. 2016, 7, 2125-2131 10.1021/acs.jpclett.6b00777
58. Cendagorta, J. R.; Powers, A.; Hele, T. J. H.; Marsalek, O.; Bačić, Z.; Tuckerman, M. E. Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates Phys. Chem. Chem. Phys. 2016, 18, 32169-32177 10.1039/C6CP05968F
59. Poulsen, J. A.; Nyman, G.; Rossky, P. J. Static and dynamic quantum effects in molecular liquids: A linearized path integral description of water Proc. Natl. Acad. Sci. U. S. A. 2005, 102, 6709-6714 10.1073/pnas.0408647102
60. Miller, T. F.; Manolopoulos, D. E. Quantum diffusion in liquid water from ring polymer molecular dynamics J. Chem. Phys. 2005, 123, 154504 10.1063/1.2074967
61. Hernández de la Peña, L.; Kusalik, P. G. Quantum effects in light and heavy liquid water: A rigid-body centroid molecular dynamics study J. Chem. Phys. 2004, 121, 5992-6002 10.1063/1.1783871
62. Hernández de la Peña, L.; Kusalik, P. G. Quantum effects in liquid water and ice: Model dependence J. Chem. Phys. 2006, 125, 054512 10.1063/1.2238861
63. Paesani, F.; Zhang, W.; Case, D. A.; Cheatham, T. E.; Voth, G. A. An accurate and simple quantum model for liquid water J. Chem. Phys. 2006, 125, 184507 10.1063/1.2386157
64. Reddy, S. K.; Straight, S. C.; Bajaj, P.; Huy Pham, C.; Riera, M.; Moberg, D. R.; Morales, M. A.; Knight, C.; Gotz, A. W.; Paesani, F. On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical hermodynamic and dynamical properties from clusters to liquid water and ice J. Chem. Phys. 2016, 145, 194504 10.1063/1.4967719