Related papers: Material specific optimization of Gaussian basis s…
As biochemical systems may frequently suffer from limited energy resources so that internal molecular fluctuation has to be utilized to induce random rhythm, it is still a great theoretical challenge to understand the elementary principles…
Two-dimensional (2D) materials combine many fascinating properties that make them more interesting than their three-dimensional counterparts for a variety of applications. For example, 2D materials exhibit stronger electron-phonon and…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
The search for continuous gravitational waves in a wide parameter space at fixed computing cost is most efficiently done with semicoherent methods, e.g. StackSlide, due to the prohibitive computing cost of the fully coherent search…
We investigate the use of the sinc collocation and harmonic oscillator bases for solving a two-particle system bound by a Gaussian potential described by the radial Schr\"odinger equation. We analyze the properties of the bound state wave…
The ability to control Poisson's ratio of functional materials has been one of the main objectives of researchers attempting to develop structures efficient from the perspective of protective, biomedical and soundproofing devices. This task…
Electronic structure calculations on small systems such as H$_2$, H$_2$O, LiH, and BeH$_2$ with chemical accuracy are still a challenge for the current generation of the noisy intermediate-scale quantum (NISQ) devices. One of the reasons is…
High-precision measurements require optimal setups and analysis tools to achieve continuous improvements. Systematic corrections need to be modeled with high accuracy and known uncertainty to reconstruct underlying physical phenomena. To…
Solute segregation at grain boundaries (GBs) of polycrystals strongly impacts the mechanical properties of metals including strength, fracture, embrittlement, and corrosion. However, the complexity of GB structures and the large chemical…
Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by the Hamiltonian 1-norm $\lambda$ and the cost of the block…
The detection of periodic signals in irregularly-sampled time series is a problem commonly encountered in astronomy. Traditional tools used for periodic searches, such as the periodogram, have poorly defined statistical properties under…
Image-based surface reconstruction and characterization are crucial for missions to small celestial bodies (e.g., asteroids), as it informs mission planning, navigation, and scientific analysis. Recent advances in Gaussian splatting enable…
GS2 is an initial value gyrokinetic simulation code developed to study low-frequency turbulence in magnetized plasma. It is parallelised using MPI with the simulation domain decomposed across tasks. The optimal domain decomposition is…
Machine learning-based inverse materials discovery has attracted enormous attention recently due to its flexibility in dealing with black box models. Yet, many metaheuristic algorithms are not as widely applied to materials discovery…
The complex physics and numerous failure modes of structural impact creates challenges when designing for impact resistance. While simple geometries of layered material are conventional, advances in 3D printing and additive manufacturing…
In an expansion of a previous study [1], we apply inverse design methods to produce two-dimensional plasma metamaterial devices with realistic plasma elements which incorporate quartz envelopes, collisionality (loss), non-uniform density…
For developing innovative systems architectures, modeling and optimization techniques have been central to frame the architecting process and define the optimization and modeling problems. In this context, for system-of-systems the use of…
The variety of noise sources typical of the solid state represents the main limitation toward the realization of controllable and reliable quantum nanocircuits, as those allowing quantum computation. Such ``structured environments'' are…
Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the…
Finite element model updating of a structure made of linear elastic materials is based on the solution of a minimization problem. The goal is to find some unknown parameters of the finite element model (elastic moduli, mass densities,…