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- W3016216537 abstract "Binary metal clusters are of high interest for applications in heterogeneous catalysis and have received much attention in recent years. To gain insights into their structure and composition at the atomic scale, computer simulations can provide valuable information if reliable interatomic potentials are available. In this paper we describe the construction of a high-dimensional neural network potential (HDNNP) intended for simulations of large brass nanoparticles with thousands of atoms, which is also applicable to bulk α-brass and its surfaces. The HDNNP, which is based on reference data obtained from density-functional theory calculations, is very accurate with a root-mean-square error of 1.7 meV/atom for total energies and 39 meV Å–1 for the forces of structures not included in the training set. The potential has been thoroughly validated for a wide range of energetic and structural properties of bulk α-brass, its surfaces as well as clusters of different size and composition demonstrating its suitability for large-scale molecular dynamics and Monte Carlo simulations with first-principles accuracy." @default.
- W3016216537 created "2020-04-17" @default.
- W3016216537 creator A5019517817 @default.
- W3016216537 creator A5026774143 @default.
- W3016216537 creator A5039327806 @default.
- W3016216537 creator A5048829050 @default.
- W3016216537 date "2020-04-09" @default.
- W3016216537 modified "2023-10-17" @default.
- W3016216537 title "Properties of α-Brass Nanoparticles. 1. Neural Network Potential Energy Surface" @default.
- W3016216537 cites W1131018472 @default.
- W3016216537 cites W1655658156 @default.
- W3016216537 cites W167705597 @default.
- W3016216537 cites W1870181268 @default.
- W3016216537 cites W1964881205 @default.
- W3016216537 cites W1968681772 @default.
- W3016216537 cites W1970127494 @default.
- W3016216537 cites W1971917803 @default.
- W3016216537 cites W1975997599 @default.
- W3016216537 cites W1979544533 @default.
- W3016216537 cites W1981368803 @default.
- W3016216537 cites W1981491642 @default.
- W3016216537 cites W1984087004 @default.
- W3016216537 cites W1986325809 @default.
- W3016216537 cites W1991794210 @default.
- W3016216537 cites W1998648307 @default.
- W3016216537 cites W2002096058 @default.
- W3016216537 cites W2003264875 @default.
- W3016216537 cites W2005543043 @default.
- W3016216537 cites W2006009797 @default.
- W3016216537 cites W2009493914 @default.
- W3016216537 cites W2011377242 @default.
- W3016216537 cites W2016612689 @default.
- W3016216537 cites W2016919183 @default.
- W3016216537 cites W2017196167 @default.
- W3016216537 cites W2019465613 @default.
- W3016216537 cites W2019584170 @default.
- W3016216537 cites W2024060531 @default.
- W3016216537 cites W2025444507 @default.
- W3016216537 cites W2025883589 @default.
- W3016216537 cites W2026161168 @default.
- W3016216537 cites W2027035096 @default.
- W3016216537 cites W2027283694 @default.
- W3016216537 cites W2034377760 @default.
- W3016216537 cites W2036113194 @default.
- W3016216537 cites W2047968138 @default.
- W3016216537 cites W2053490298 @default.
- W3016216537 cites W2055526416 @default.
- W3016216537 cites W2057979665 @default.
- W3016216537 cites W2058370262 @default.
- W3016216537 cites W2061179540 @default.
- W3016216537 cites W2063007245 @default.
- W3016216537 cites W2065039826 @default.
- W3016216537 cites W2069483681 @default.
- W3016216537 cites W2080637013 @default.
- W3016216537 cites W2083222334 @default.
- W3016216537 cites W2083415705 @default.
- W3016216537 cites W2093464914 @default.
- W3016216537 cites W2094329356 @default.
- W3016216537 cites W2098660546 @default.
- W3016216537 cites W2102572148 @default.
- W3016216537 cites W2105934661 @default.
- W3016216537 cites W2114500691 @default.
- W3016216537 cites W2117868972 @default.
- W3016216537 cites W2118050759 @default.
- W3016216537 cites W2121256235 @default.
- W3016216537 cites W2130437470 @default.
- W3016216537 cites W2132905138 @default.
- W3016216537 cites W2133959849 @default.
- W3016216537 cites W2136163175 @default.
- W3016216537 cites W2139683943 @default.
- W3016216537 cites W2142412171 @default.
- W3016216537 cites W2146026823 @default.
- W3016216537 cites W2197007850 @default.
- W3016216537 cites W2258120943 @default.
- W3016216537 cites W2283356398 @default.
- W3016216537 cites W2313253995 @default.
- W3016216537 cites W2315133715 @default.
- W3016216537 cites W2316524229 @default.
- W3016216537 cites W2320230192 @default.
- W3016216537 cites W2333598814 @default.
- W3016216537 cites W2335163884 @default.
- W3016216537 cites W2508146432 @default.
- W3016216537 cites W2517201098 @default.
- W3016216537 cites W2541404351 @default.
- W3016216537 cites W2547447472 @default.
- W3016216537 cites W2582607092 @default.
- W3016216537 cites W2585152223 @default.
- W3016216537 cites W2586697417 @default.
- W3016216537 cites W26088913 @default.
- W3016216537 cites W2742127985 @default.
- W3016216537 cites W2746244909 @default.
- W3016216537 cites W2778051509 @default.
- W3016216537 cites W2887628749 @default.
- W3016216537 cites W2914218087 @default.
- W3016216537 cites W2963048569 @default.
- W3016216537 cites W3003486042 @default.
- W3016216537 cites W3098341684 @default.
- W3016216537 cites W3103250498 @default.