Related papers: A Parallel Orbital-updating Based Optimization Met…

We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…

This paper proposes a general formulation for temporal parallelisation of dynamic programming for optimal control problems. We derive the elements and associative operators to be able to use parallel scans to solve these problems with…

This paper proposes a novel orthogonal-by-construction parametrization for augmenting physics-based input-output models with a learning component in an additive sense. The parametrization allows to jointly optimize the parameters of the…

Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…

The lack of reliable atomic data can be a severe limitation in astrophysical modelling, in particular of events such as kilonovae that require information on all neutron-capture elements across a wide range of ionization stages. Notably,…

We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…

We improved a previously proposed method of using closed-orbit modulation for linear optics correction. Instead of fitting individual closed orbits, the improved method decomposes the orbit oscillation data into two orthogonal modes and…

In this paper we address the problem of protecting elliptic curve scalar multiplication implementations against side-channel analysis by using the atomicity principle. First of all we reexamine classical assumptions made by scalar…

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…

An efficient and robust linear scaling method is presented for large scale {\it ab initio} electronic structure calculations of a wide variety of materials including metals. The detailed short range and the effective long range…

We discuss the opportunities for parallelization in the recently proposed QPALM-OCP algorithm, a solver tailored to quadratic programs arising in optimal control. A significant part of the computational work can be carried out independently…

As electronic structure simulations continue to grow in size, the system-size scaling of computational costs increases in importance relative to cost prefactors. Presently, linear-scaling costs for three-dimensional systems are only…

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…

In this paper we propose a new parallel algorithm for solving global optimization (GO) multidimensional problems. The method unifies two powerful approaches for accelerating the search: parallel computations and local tuning on the behavior…

We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…

In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…

In this paper we study the problem of designing periodic orbits for a special class of hybrid systems, namely mechanical systems with underactuated continuous dynamics and impulse events. We approach the problem by means of optimal control.…

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…

Recent advances in cutting-plane strategies applied to robust optimization problems show that they are competitive with respect to problem reformulations and interior-point algorithms. However, although its application with polyhedral…

In this paper, we employ Bayesian optimization to concurrently explore the optimal values for both the shape parameter and the radius in the partition of unity interpolation using radial basis functions. Bayesian optimization is a…