Related papers: Optimal basis set for electronic structure calcula…
The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
Reachable sets of nonlinear control systems can in general only be approximated numerically, and these approximations are typically very expensive to compute. In this paper, we explore a strategy for choosing the temporal and spatial…
We consider the optimal design of a sequence of quantum barriers in order to manufacture an electronic device at the nanoscale such that the dependence of its transmission coefficient on the bias voltage is linear. The technique presented…
Leveraging ab initio data at scale has enabled the development of machine learning models capable of extremely accurate and fast molecular property prediction. A central paradigm of many previous works focuses on generating predictions for…
For the accurate representation and reconstruction of band-limited signals on the sphere, an optimal-dimensionality sampling scheme has been recently proposed which requires the optimal number of samples equal to the number of degrees of…
In this paper we propose a new stable and accurate approximation technique which is extremely effective for interpolating large scattered data sets. The Partition of Unity (PU) method is performed considering Radial Basis Functions (RBFs)…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
The exchange-only optimized effective potential method is implemented with the use of Slater-type basis functions, seeking for an alternative to the standard methods of solution with some computational advantages. This procedure has been…
The electronic energy band structure of strained and unstrained Si, Ge and SiGe alloys is examined in this work using thirty-level k.p analysis. The energy bands are at first obtained with ab initio calculations based on the…
A method for the optimisation and advanced studies of a laser-plasma electron injector is presented, based on a truncated ionisation injection scheme for high quality beam production. The SMILEI code is used with laser envelope…
We present a structure-adaptive topology optimization framework for engineering photonic band gaps with TM-polarized sources based on computation of the photonic density of states with a uniform source substituting for the standard Dirac…
Controlling the evolution of nonequilibrium systems to minimize dissipated heat or work is a key goal for designing nanodevices, both in nanotechnology and biology. Progress in computing optimal protocols has thus far been limited to either…
Deciding what to sense is a crucial task, made harder by dependencies and by a nonadditive utility function. We develop approximation algorithms for selecting an optimal set of measurements, under a dependency structure modeled by a…
We present a symmetry analysis of the trigonal band structure in graphene, elucidating the transformational properties of the underlying basis functions and the crucial role of time-reversal invariance. Group theory is used to derive an…
We describe an easy-to-implement technique that allows for a complete experimental characterization of sub-wavelength diameter tapered optical fibers. Our method is based on a direct and fast numerical analysis of the backward Brillouin…
We present a novel, real-time, experimental technique for linear and nonlinear Brillouin zone spectroscopy of photonic lattices. The method relies on excitation with random-phase waves and far-field visualization of the spatial spectrum of…
We present a generic dynamic programming method to compute the optimal clustering of $n$ scalar elements into $k$ pairwise disjoint intervals. This case includes 1D Euclidean $k$-means, $k$-medoids, $k$-medians, $k$-centers, etc. We extend…
To perform efficient many-body calculations in the framework of the exact diagonalization of the Hamiltonian one needs an appropriately tailored Fock basis built from the single-particle orbitals. The simplest way to compose the basis is to…
Microplastics contamination is one of the most rapidly growing research topics. However, monitoring microplastics contamination in the environment presents both logistical and statistical challenges, particularly when constrained resources…