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2D IR-Raman spectrum of liquid water | ||
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Author: | ||
`Thomislav Begusic <[email protected]>` | ||
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This example demonstrates the use of equilibrium-nonequilibrium ring-polymer molecular dynamic (RPMD) within the framework of i-PI to simulate 2D IR-Raman spectrum of liquid water. | ||
For theory of equilibrium-nonequilibrium RPMD, see | ||
1. [T. Begusic, X. Tao, G. A. Blake, T. F. Miller III, "Equilibrium–nonequilibrium ring-polymer molecular dynamics for nonlinear spectroscopy", J. Chem. Phys. 156, 131102 (2022).](https://doi.org/10.1063/5.0087156) | ||
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Kinetic Monte Carlo for vacancy diffusion in an Al-Si-Mg alloy | ||
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Author: `Michele Ceriotti <[email protected]>` | ||
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This example is somewhat atypical, in that it demonstrates a very ad hoc implementation of | ||
KMC, designed specifically to run simulations of vacancy diffusion in an FCC alloy of aluminum | ||
with ~1% Si and Mg. | ||
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Alchemical isotope exchanges | ||
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Author: `Michele Ceriotti <[email protected]>` | ||
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This example demonstrates the use of the alchemical exchange method implemented in i-PI | ||
(cf. the theory introduced in [Jian Liu, Richard S Andino, Christina M Miller, Xin Chen, David M Wilkins, Michele Ceriotti, David E Manolopoulos, “A surface-specific isotope effect in mixtures of light and heavy water”, J. Phys. Chem. C 117(6), 2944-2951 (2013)](http://dx.doi.org/10.1021/jp311986m) [bibtex](https://www.doi2bib.org/bib/10.1021/jp311986m), | ||
and the implementation discussed in [Cheng, Bingqing, Jörg Behler, Michele Ceriotti, “Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments.” J. Phys. Chem. Lett. 7(12), 2210-2215 (2016)](https://ipi-code.org/about/features/dx.doi.org/10.1021/acs.jpclett.6b00729) [bibtex](http://www.doi2bib.org/bib/10.1021%2Facs.jpclett.6b00729) ). | ||
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Solid-liquid free energy with uncertainty quantification | ||
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Authors: | ||
`Matthias Kellner <[email protected]>` | ||
`Michele Ceriotti <[email protected]>` | ||
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This example demonstrates a rather sophisticated setup to compute the $\Delta\mu_{SL}$ | ||
for the ice/water system using an ensemble of ML potentials, including an evaluation of | ||
the uncertainty using a direct propagation of the ensemble (cf. [Imbalzano2021, Kellner2024]). | ||
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An introductory tutorial based on the p-H2 driver | ||
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Authors: `Thomas More`, `Michele Ceriotti <[email protected]>` | ||
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This gives an example of simulations para-H2 with the isotropic Silvera-Goldman pair | ||
potential, as discussed in the tutorial section of the user manual. The examples include | ||
classical NVT and NPT simulations, as well as imaginary-time path integral MD. | ||
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