Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions

Accounts of Chemical Research

Volumn 49, Issue 9, 2016, Pages 1844-1851

  Paesani, Francesco ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84988664494     PISSN: 00014842     EISSN: 15204898     Source Type: Journal    
DOI: 10.1021/acs.accounts.6b00285     Document Type: Review

References (60)

1. Rahman, A.; Stillinger, F. H. Molecular Dynamics Study of Liquid Water J. Chem. Phys. 1971, 55, 3336 10.1063/1.1676585
2. Vega, C.; Abascal, J. L. F. Simulating Water with Rigid Non-Polarizable Models: A General Perspective Phys. Chem. Chem. Phys. 2011, 13, 19663 10.1039/c1cp22168j
3. Guillot, B. A Reappraisal of What We Have Learnt During Three Decades of Computer Simulations on Water J. Mol. Liq. 2002, 101, 219 10.1016/S0167-7322(02)00094-6
4. Shvab, I.; Sadus, R. J. Atomistic Water Models: Aqueous Thermodynamic Properties from Ambient to Supercritical Conditions Fluid Phase Equilib. 2016, 407, 7 10.1016/j.fluid.2015.07.040
5. Cisneros, G. A.; Wikfeldt, K. T.; Ojamäe, L.; Lu, J.; Xu, Y.; Torabifard, H.; Bartók, A. P.; Csányi, G.; Molinero, V.; Paesani, F. Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions Chem. Rev. 2016, 116, 7501 10.1021/acs.chemrev.5b00644
6. Del Ben, M.; Schonherr, M.; Hutter, J.; VandeVondele, J. Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory J. Phys. Chem. Lett. 2013, 4, 3753 10.1021/jz401931f
7. Willow, S. Y.; Salim, M. A.; Kim, K. S.; Hirata, S. Ab Initio Molecular Dynamics of Liquid Water Using Embedded-Fragment Second-Order Many-Body Perturbation Theory Towards Its Accurate Property Prediction Sci. Rep. 2015, 5, 14358 10.1038/srep14358
8. Laasonen, K.; Sprik, M.; Parrinello, M.; Car, R. Ab Initio Liquid Water J. Chem. Phys. 1993, 99, 9080 10.1063/1.465574
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. Rezac, J.; Hobza, P. Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the ″Gold Standard,″ CCSD(T) at the Complete Basis Set Limit? J. Chem. Theory Comput. 2013, 9, 2151 10.1021/ct400057w
11. Hankins, D.; Moskowitz, J. W.; Stillinger, F. H. Water Molecule Interactions J. Chem. Phys. 1970, 53, 4544 10.1063/1.1673986
12. Matsuoka, O.; Clementi, E.; Yoshimine, M. CI Study of the Water Dimer Potential Surface J. Chem. Phys. 1976, 64, 1351 10.1063/1.432402
13. Evans, M. W.; Refson, K.; Swamy, K. N.; Lie, G. C.; Clementi, E. Molecular Dynamics Simulation of Liquid Water with an Ab Initio Flexible Water-Water Interaction Potential. 2. The Effect of Internal Vibrations on the Time Correlation Functions Phys. Rev. A: At., Mol., Opt. Phys. 1987, 36, 3935 10.1103/PhysRevA.36.3935
14. Niesar, U.; Corongiu, G.; Clementi, E.; Kneller, G. R.; Bhattacharya, D. K. Molecular Dynamics Simulations of Liquid Water Using the NCC Ab Initio Potential J. Phys. Chem. 1990, 94, 7949 10.1021/j100383a037
15. Marquardt, R.; Quack, M. Global Analytical Potential Hypersurfaces for Large Amplitude Nuclear Motion and Reactions in Methane. I. Formulation of the Potentials and Adjustment of Parameters to Ab Initio Data and Experimental Constraints J. Chem. Phys. 1998, 109, 10628 10.1063/1.476513
16. Braams, B. J.; Bowman, J. M. Permutationally Invariant Potential Energy Surfaces in High Dimensionality Int. Rev. Phys. Chem. 2009, 28, 577 10.1080/01442350903234923
17. Bukowski, R.; Szalewicz, K.; Groenenboom, G. C.; van der Avoird, A. Predictions of the Properties of Water from First Principles Science 2007, 315, 1249-1252 10.1126/science.1136371
18. Wang, Y. M.; Huang, X. C.; Shepler, B. C.; Braams, B. J.; Bowman, J. M. Flexible, Ab Initio Potential, and Dipole Moment Surfaces for Water. I. Tests and Applications for Clusters up to the 22-mer J. Chem. Phys. 2011, 134, 094509 10.1063/1.3554905
19. Babin, V.; Medders, G. R.; Paesani, F. Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase J. Phys. Chem. Lett. 2012, 3, 3765 10.1021/jz3017733
20. Babin, V.; Leforestier, C.; Paesani, F. Development of a ″First Principles″ Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient J. Chem. Theory Comput. 2013, 9, 5395 10.1021/ct400863t
21. Babin, V.; Medders, G. R.; Paesani, F. Development of a ″First Principles″ Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters J. Chem. Theory Comput. 2014, 10, 1599 10.1021/ct500079y
22. Medders, G. R.; Babin, V.; Paesani, F. Development of a ″First Principles″ Water Potential with Flexible Monomers. III. Liquid Phase Properties J. Chem. Theory Comput. 2014, 10, 2906 10.1021/ct5004115
23. Medders, G. R.; Götz, A. W.; Morales, M. A.; Bajaj, P.; Paesani, F. On the Representation of Many-Body Interactions in Water J. Chem. Phys. 2015, 143, 104102 10.1063/1.4930194
24. Partridge, H.; Schwenke, D. W. The Determination of an Accurate Isotope Dependent Potential Energy Surface for Water from Extensive Ab Initio Calculations and Experimental Data J. Chem. Phys. 1997, 106, 4618 10.1063/1.473987
25. Burnham, C. J.; Anick, D. J.; Mankoo, P. K.; Reiter, G. F. The Vibrational Proton Potential in Bulk Liquid Water and Ice J. Chem. Phys. 2008, 128, 154519 10.1063/1.2895750
26. Bukowski, R.; Szalewicz, K.; Groenenboom, G. C.; van der Avoird, A. Polarizable Interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water J. Chem. Phys. 2008, 128, 094314 10.1063/1.2832858
27. Abu-Mostafa, Y. S.; Magdon-Ismail, M.; Lin, H.-T. Learning from Data; AML, 2012.
28. http://paesanigroup.ucsd.edu/software/mbpol-openmm.html.
29. Eastman, P.; Friedrichs, M. S.; Chodera, J. D.; Radmer, R. J.; Bruns, C. M.; Ku, J. P.; Beauchamp, K. A.; Lane, T. J.; Wang, L. P.; Shukla, D.; Tye, T.; Houston, M.; Stich, T.; Klein, C.; Shirts, M. R.; Pande, V. S. OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation J. Chem. Theory Comput. 2013, 9, 461 10.1021/ct300857j
30. http://paesanigroup.ucsd.edu/software/mbpol-ipi.html.
31. Ceriotti, M.; More, J.; Manolopoulos, D. E. i-PI: A Python Interface for Ab Initio Path Integral Molecular Dynamics Simulations Comput. Phys. Commun. 2014, 185, 1019 10.1016/j.cpc.2013.10.027
32. Del Bene, J.; Pople, J. A. Intermolecular Energies of Small Water Polymers Chem. Phys. Lett. 1969, 4, 426 10.1016/0009-2614(69)85004-9
33. Clementi, E.; Kolos, W.; Lie, G. C.; Ranghino, G. Nonadditivity of Interaction in Water Trimers Int. J. Quantum Chem. 1980, 17, 377 10.1002/qua.560170302
34. Ojamaee, L.; Hermansson, K. Ab Initio Study of Cooperativity in Water Chains-Binding Energies and Anharmonic Frequencies J. Phys. Chem. 1994, 98, 4271 10.1021/j100067a011
35. N, N = 1-6. 2. Analysis of Many-Body Interactions J. Chem. Phys. 1994, 100, 7523 10.1063/1.466846
36. Góra, U.; Podeszwa, R.; Cencek, W.; Szalewicz, K. Interaction Energies of Large Clusters from Many-Body Expansion J. Chem. Phys. 2011, 135, 224102 10.1063/1.3664730
37. Tuckerman, M. E. Statistical Mechanics: Theory and Molecular Simulation; Oxford University Press: Oxford, 2010.
38. Voth, G. A. Path-Integral Centroid Methods in Quantum Statistical Mechanics and Dynamics Adv. Chem. Phys. 1996, 93, 135 10.1002/9780470141526.ch4
39. Bates, D. M.; Tschumper, G. S. CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures J. Phys. Chem. A 2009, 113, 3555 10.1021/jp8105919
40. n=2, 3, 4, 5, 6 J. Chem. Theory Comput. 2015, 11, 2126 10.1021/acs.jctc.5b00225
41. Howard, J. C.; Enyard, J. D.; Tschumper, G. S. Assessing the Accuracy of Some Popular DFT Methods for Computing Harmonic Vibrational Frequencies of Water Clusters J. Chem. Phys. 2015, 143, 214103 10.1063/1.4936654
42. Babin, V.; Paesani, F. The Curious Case of the Water Hexamer: Cage vs. Prism Chem. Phys. Lett. 2013, 580, 1-8 10.1016/j.cplett.2013.06.041
43. th International Symposium on Molecular Spectroscopy, Urbana-Champaign, June 16-20, 2014.
44. Richardson, J. O.; Perez, C.; Lobsiger, S.; Reid, A. A.; Temelso, B.; Shields, G. C.; Kisiel, Z.; Wales, D. J.; Pate, B. H.; Althorpe, S. C. Concerted Hydrogen-Bond Breaking by Quantum Tunneling in the Water Hexamer Prism Science 2016, 351, 1310 10.1126/science.aae0012
45. Santra, B.; Klimes, J.; Alfe, D.; Tkatchenko, A.; Slater, B.; Michaelides, A.; Car, R.; Scheffler, M. Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures Phys. Rev. Lett. 2011, 107, 185701 10.1103/PhysRevLett.107.185701
46. Whalley, E. Energies of the Phases of Ice at Zero Temperature and Pressure J. Chem. Phys. 1984, 81, 4087 10.1063/1.448153
47. Skinner, L. B.; Huang, C. 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
48. Soper, A. K. The Radial Distribution Functions of Water and Ice from 220 to 673 K and at Pressures up to 400 MPa Chem. Phys. 2000, 258, 121 10.1016/S0301-0104(00)00179-8
49. Soper, A. K.; Benmore, C. J. Quantum Differences Between Heavy and Light Water Phys. Rev. Lett. 2008, 101, 065502 10.1103/PhysRevLett.101.065502
50. Medders, G. R.; Paesani, F. Infrared and Raman Spectroscopy of Liquid Water through "First-Principles" Many-Body Molecular Dynamics J. Chem. Theory Comput. 2015, 11, 1145 10.1021/ct501131j
51. Medders, G. R.; Paesani, F. Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum J. Am. Chem. Soc. 2016, 138, 3912 10.1021/jacs.6b00893
52. Medders, G. R.; Paesani, F. Many-Body Convergence of the Electrostatic Properties of Water J. Chem. Theory Comput. 2013, 9, 4844 10.1021/ct400696d
53. -1 Appl. Spectrosc. 1996, 50, 1047 10.1366/0003702963905385
54. (2) Spectrum of the Air/Water Interface J. Chem. Phys. 2015, 143, 124707
55. Straight, S. C.; Paesani, F. Exploring Electrostatic Effects on the Hydrogen Bond Network of Liquid Water Through Many-Body Molecular Dynamics J. Phys. Chem. B 2016, 10.1021/acs.jpcb.6b02366
56. Witt, A.; Ivanov, S. D.; Shiga, M.; Forbert, H.; Marx, D. On the Applicability of Centroid and Ring Polymer Path Integral Molecular Dynamics for Vibrational Spectroscopy J. Chem. Phys. 2009, 130, 194510 10.1063/1.3125009
57. 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
58. Fritz, M.; Fernandez-Serra, M. V.; Soler, J. M. Optimization of an Exchange-Correlation Density Functional for Water J. Chem. Phys. 2016, 144, 224101 10.1063/1.4953081
59. Arismendi-Arrieta, D. J.; Riera, M.; Bajaj, P.; Prosmiti, R.; Paesani, F. The i-TTM Model for Ab Initio-Based Ion-Water Interaction Potentials. I. Halide-Water Potential Energy Functions J. Phys. Chem. B 2016, 120, 1822 10.1021/acs.jpcb.5b09562
60. Bajaj, P.; Götz, A. W.; Paesani, F. Toward Chemical Accuracy in the Description of Ion-Water Interactions Through Many-Body Representations. I. Halide-Water Dimer Potential Energy Surfaces J. Chem. Theory Comput. 2016, 12, 2698 10.1021/acs.jctc.6b00302