Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions
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This paper addresses the problem of consistent energy-based coupling of atomistic and continuum models of materials, limited to zero-temperature statics of simple crystals. It has been widely recognized that the most practical coupled methods exhibit large ...
Molecular dynamics simulations of collision cascades in pure tungsten are performed to assess the primary damage due to irradiation. For short-range interaction the universal potential is used [1], while for long-range interaction, three different embedded ...
Molecular dynamics simulations of collision cascades in pure tungsten are performed to assess the primary damage due to irradiation. For short-range interaction the universal potential is used [J.F. Ziegler, J.P. Biersack, U. Littmark, The Stopping and Ran ...
Very few works exist to date on development of a consistent energy-based coupling of atomistic and continuum models of materials in more than one dimension. The difficulty in constructing such a coupling consists in defining a coupled energy whose minimize ...
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We show that spin S Heisenberg spin chains with an additional three-body interaction of the form (Si-1 center dot S-i)(S-i center dot S-i (+) (1)) + H.c. possess fully dimerized ground states if the ratio of the three-body interaction to the bilinear one i ...
We construct nondispersive two-soliton solutions to the three-dimensional gravitational Hartree equation whose trajectories asymptotically reproduce the non-trapped dynamics of the gravitational two-body problem. (C) 2009 Wiley Periodicals, Inc. ...
The description of ground state charge-transfer complexes is highly challenging. Illustrative examples include large overestimations of charge-transfer by local and semi-local density functional approximations as well as inaccurate binding energies. It is ...
Atomistic models for friction suffer from the severe length- and time-scale restrictions of molecular dynamics. Even when they yield good qualitative results, it is difficult to draw meaningful quantitative conclusions from them. In this paper, a novel app ...
