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Register a new userA Systematic Approach to Generating Accurate Neural Network Potentials: the Case of Carbon
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Availability of affordable and widely applicable interatomic potentials is the key needed to unlock the riches of modern materials modelling. Artificial neural network based approaches for generating potentials are promising; however neural network training requires large amounts of data, sampled adequately from an often unknown potential energy surface. Here we propose a self-consistent approach that is based on crystal structure prediction formalism and is guided by unsupervised data analysis, to construct an accurate, inexpensive and transferable artificial neural network potential. Using this approach, we construct an interatomic potential for Carbon and demonstrate its ability to reproduce first principles results on elastic and vibrational properties for diamond, graphite and graphene, as well as energy ordering and structural properties of a wide range of crystalline and amorphous phases.
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We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution in the entire concentration range but also the energetics of a wider range of configurations including intermetallic phases. We show that an expansion in cluster interactions provides a way to systematically increase the accuracy of the model, and that it is straightforward to generalise this procedure to multicomponent systems. Concentration-dependent interatomic potentials can be built upon almost any type of potential for the pure elements including embedded atom method (EAM), modified EAM, bond-order, and Stillinger-Weber type potentials. In general, composition-dependent N-body terms in the total energy lead to explicit (N+1)-body forces, which potentially renders them computationally expensive. We present an algorithm that overcomes this problem and that can speed up the calculation of the forces for composition-dependent pair potentials in such a way as to make them computationally comparable in efficiency and scaling behaviour to standard EAM potentials. We also discuss the implementation in Monte-Carlo simulations. Finally, we exemplarily review the composition-dependent EAM model for the Fe-Cr system [PRL 95, 075702 (2005)].
The complex scaling method, which consists in continuing spatial coordinates into the complex plane, is a well-established method that allows to compute resonant eigenfunctions of the time-independent Schroedinger operator. Whenever it is desirable to apply the complex scaling to investigate resonances in physical systems defined on numerical discrete grids, the most direct approach relies on the application of a similarity transformation to the original, unscaled Hamiltonian. We show that such an approach can be conveniently implemented in the Daubechies wavelet basis set, featuring a very promising level of generality, high accuracy, and no need for artificial convergence parameters. Complex scaling of three dimensional numerical potentials can be efficiently and accurately performed. By carrying out an illustrative resonant state computation in the case of a one-dimensional model potential, we then show that our wavelet-based approach may disclose new exciting opportunities in the field of computational non-Hermitian quantum mechanics.
Transfer printing methods are used to pattern and assemble monolithic carbon nanotube (CNT) thin-film transistors on large-area transparent, flexible substrates. Airbrushed CNT thin-films with sheet resistance 1kOhmsquare^{-1} at 80% transparency were used as electrodes, and high quality chemical vapor deposition (CVD)-grown CNT networks were used as the semiconductor component. Transfer printing was used to pre-pattern and assemble thin film transistors on polyethylene terephthalate (PET) substrates which incorporated Al_{2}O_{3}/poly-methylmethacrylate (PMMA) dielectric bi-layer. CNT-based ambipolar devices exhibit field-effect mobility in range 1 - 33 cm^{2}/Vs and on/off ratio ~10^{3}, comparable to the control devices fabricated using Au as the electrode material.
Estimating Worst-Case Execution Time (WCET) is of utmost importance for developing Cyber-Physical and Safety-Critical Systems. The systems scheduler uses the estimated WCET to schedule each task of these systems, and failure may lead to catastrophic events. It is thus imperative to build provably reliable systems. WCET is available to us in the last stage of systems development when the hardware is available and the application code is compiled on it. Different methodologies measure the WCET, but none of them give early insights on WCET, which is crucial for system development. If the system designers overestimate WCET in the early stage, then it would lead to the overqualified system, which will increase the cost of the final product, and if they underestimate WCET in the early stage, then it would lead to financial loss as the system would not perform as expected. This paper estimates early WCET using Deep Neural Networks as an approximate predictor model for hardware architecture and compiler. This model predicts the WCET based on the source code without compiling and running on the hardware architecture. Our WCET prediction model is created using the Pytorch framework. The resulting WCET is too erroneous to be used as an upper bound on the WCET. However, getting these results in the early stages of system development is an essential prerequisite for the systems dimensioning and configuration of the hardware setup.
The study of chemical reactions in aqueous media is very important for its implications in several fields of science, from biology to industrial processes. Modelling these reactions is however difficult when water directly participates in the reaction. Since it requires a fully quantum mechanical description of the system, $textit{ab-initio}$ molecular dynamics is the ideal candidate to shed light on these processes. However, its scope is limited by a high computational cost. A popular alternative is to perform molecular dynamics simulations powered by machine learning potentials, trained on an extensive set of quantum mechanical calculations. Doing so reliably for reactive processes is difficult because it requires including very many intermediate and transition state configurations. In this study, we used an active learning procedure accelerated by enhanced sampling to harvest such structures and to build a neural-network potential to study the urea decomposition process in water. This allowed us to obtain the free energy profiles of this important reaction in a wide range of temperatures, to discover a number of novel metastable states and to improve the accuracy of the kinetic rates calculations. Furthermore, we found that the formation of the zwitterionic intermediate has the same probability of occurring via an acidic or a basic pathway, which could be the cause of the insensitivity of reaction rates to the pH solution.
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