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We propose a model-based, automated, bottom-up approach for design, which is applicable to various physical domains, but in this work we focus on the electrical domain. This bottom-up approach is based on a meta-topology in which each link…
We introduce a computational method for global optimization of structure and ordering in atomic systems. The method relies on interpolation between chemical elements, which is incorporated in a machine learning structural fingerprint. The…
The ultra-long relaxation time of glass transition makes it difficult to construct atomic models of amorphous materials by conventional methods. We propose a novel method for building such atomic models using data assimilation method by…
We introduce a method for global optimization of the structure of atomic systems that uses additional atoms with fractional existence. The method allows for movement of atoms over long distances bypassing energy barriers encountered in the…
Two-dimensionally extended amorphous carbon ("amorphous graphene") is a prototype system for disorder in 2D, showing a rich and complex configurational space that is yet to be fully understood. Here we explore the nature of amorphous…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
Although various structural optimization techniques have a sound mathematical basis, the practical constructability of optimal designs poses a great challenge in the manufacturing stage. Currently, there is only a limited number of unified…
Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insight by isolating the essential degrees of freedom that dictate the…
We present a comparative study of two implementations of a variational quantum algorithm aimed at minimizing the energy of a complex quantum system. In one implementation, we extract the information of the energy gradient by projective…
In traditional topology optimization, the computing time required to iteratively update the material distribution within a design domain strongly depends on the complexity or size of the problem, limiting its application in real engineering…
Generative models show great promise for the inverse design of molecules and inorganic crystals, but remain largely ineffective within more complex structures such as amorphous materials. Here, we present a diffusion model that reliably…
This paper presents a topology optimization framework for structural problems subjected to transient loading. The mechanical model assumes a linear elastic isotropic material, infinitesimal strains, and a dynamic response. The optimization…
The thermal dynamics in thermo-mechanical systems exhibits a much slower time scale compared to the structural dynamics. In this work, we use the method of multiple scales to reduce the thermo-mechanical structural models with a…
Structural phase transitions are governed by the underlying atomic transformation mechanism; martensitic transformations can be separated into strain and shuffle components. A systematic pathway generation and sorting algorithm is presented…
The atomic structure of amorphous materials is believed to be well described by the continuous random network model. We present an algorithm for the generation of large, high-quality continuous random networks. The algorithm is a variation…
Anticipating the low energy arrangements of atoms in space is an indispensable scientific task. Modern stochastic approaches to searching for these configurations depend on the optimisation of structures to nearby local minima in the energy…
A support structure is required to successfully create structural parts in the powder bed fusion process for additive manufacturing. In this study, we present the topology optimization of a support structure that improves the heat…
Characterizing thermally activated transitions in high-dimensional rugged energy surfaces is a very challenging task for classical computers. Here, we develop a quantum annealing scheme to solve this problem. First, the task of finding the…
Compared with traditional design methods, generative design significantly attracts engineers in various disciplines. In thiswork, howto achieve the real-time generative design of optimized structures with various diversities and…
In the present work, a new computational framework for structural topology optimization based on the concept of moving deformable components is proposed. Compared with the traditional pixel or node point-based solution framework, the…