Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of mol. properties [Phys. Rev. Lett. 93, 153004 (2004); J. Ch ...
Molecular dynamics (MD) simulations, performed with embedded atom potentials, are used to understand the formation of defects following displacement cascades in Ni. Different empirical potentials, presenting large differences in stacking fault energy (SFE) ...
Molecular dynamics (MD) simulations are performed to assess the primary damage due to high-energy neutron irradiation in bcc tungsten. For short-range interactions two different universal potentials are used, while for long-range interactions, two empirica ...
Density functional theory (DFT)-based Car-Parrinello molecular dynamics (CPMD) simulations describe the time evolution of molecular systems without resorting to a predefined potential energy surface. CPMD and hybrid molecular mechanics/CPMD schemes have re ...
We discuss the static and dynamical properties of a model of short range attractive colloidal systems. Our model is a binary mixture of particles interacting with a modified Lennard-Jones potential that we simulated by molecular dynamics. As previously fou ...
A quantitative application of microradiology with coherent X-rays to the real-time study of microbubble and microdroplet coalescence phenomena, with specific emphasis on the size relations in three-body events, is presented. The results illustrate the rema ...
Energies computed by B3LYP and other popular DFT functionals are flawed by systematic errors, which can become considerable for larger mols. These errors, predominately due to inadequacies in assessing longer-range nonbonded attractive effects (dispersion) ...
The electrostatic continuum solvent model developed by [Fattebert and Gygi J. Comput. Chem. 23, 662 (2002); Int. J. Quantum Chem. 93, 139 (2003)] is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical ...
Almost half of the proteome of living organisms is constituted of metalloproteins. Unfortunately, the ability of the current generation of molecular dynamics pairwise-additive forcefields to properly describe metal pockets is severely lacking due to the in ...
Time-resolved Optical Kerr Effect (OKE) measurements were used to det. the orientational dynamics of water and acetonitrile in the bulk and in pores of ZrO2 nanostructured films. The expts. were performed with a home-built OKE microscope, capable of provid ...
