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Added EAM reference
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wgnoehring authored Jul 6, 2023
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15 changes: 15 additions & 0 deletions paper/paper.bib
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Expand Up @@ -1138,3 +1138,18 @@ @ARTICLE{Hirel2015-ts
month = dec,
year = 2015
}

@article{Daw1984,
title = {Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals},
author = {Daw, Murray S. and Baskes, Michael I.},
journal = {Physical Review B},
volume = {29},
issue = {12},
pages = {6443--6453},
numpages = {0},
year = {1984},
month = {Jun},
publisher = {American Physical Society},
doi = {10.1103/PhysRevB.29.6443},
url = {https://link.aps.org/doi/10.1103/PhysRevB.29.6443}
}
4 changes: 2 additions & 2 deletions paper/paper.md
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Expand Up @@ -154,9 +154,9 @@ Non-reactive force fields for MD simulations consist of non-bonded and bonded in

Besides generating and analysing atomic-scale configurations, `matscipy` implements specific interatomic potentials [@Muser2023]. The goal here is not to provide the most efficient implementation of computing interatomic forces. We rather aim to provide simple implementations for testing new functional forms, or testing new features such as the computation of derivatives of order $2$ or higher.

- **Interatomic potentials.** The module `matscipy.calculators` has implementations of classical pair-potentials, Coulomb interactions, the embedded-atom method and other many-body potentials [e.g. @StillingerWeber1985;@Tersoff1989].
- **Interatomic potentials.** The module `matscipy.calculators` has implementations of classical pair-potentials, Coulomb interactions, the Embedded-Atom Method (EAM) [@Daw1984] and other many-body potentials [e.g. @StillingerWeber1985;@Tersoff1989].

- **Second-order derivatives.** The thermodynamic and elastic properties of solid materials are closely connected to the Hessian of the overall system, that contains the second derivatives of the total energy with respect to position and macroscopic strains. `matscipy` implements analytic second-order potential derivatives for pair-potentials [@Lennard1931], bond-order potentials [@Kumagai2007;@Tersoff1989;@Brenner1990], cluster potentials [@StillingerWeber1985] and electrostatic interaction [@BKS1990].
- **Second-order derivatives.** The thermodynamic and elastic properties of solid materials are closely connected to the Hessian of the overall system, that contains the second derivatives of the total energy with respect to position and macroscopic strains. `matscipy` implements analytic second-order potential derivatives for pair-potentials [@Lennard1931], EAM potentials [@Daw1984], bond-order potentials [@Kumagai2007;@Tersoff1989;@Brenner1990], cluster potentials [@StillingerWeber1985] and electrostatic interaction [@BKS1990].
This is achieved through a generic mathematical formulation of the manybody total energy [@Griesser2023b] in `matscipy.calculators.manybody`.
The module `matscipy.numerical` additionally provides routines for the numerical (finite-differences) evaluation of these properties. These analytic second-order derivatives allow a fast and accurate computation of the aforementioned properties in crystals, polymers and amorphous solids, even for unstable configurations where numerical methods are not applicable.

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