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Optical force responses underpin nanophotonic actuator design, which requires a large number of force simulations to optimize structures. Commonly used computation methods, such as the finite-difference time-domain (FDTD) method, are…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
This paper describes a new approach for using changepoint detection (CPD) to estimate the starting and stopping times of a forced oscillation (FO) in measured power system data. As with a previous application of CPD to this problem, the…
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning…
While offering unprecedented resolution of atomic and electronic structure, Scanning Probe Microscopy techniques have found greater challenges in providing reliable electrostatic characterization at the same scale. In this work, we…
Predicting crystal structures from chemical compositions is a fundamental challenge in materials discovery, complicated by complex 3D geometries that distinguish it from fields like protein folding. Here, we present Diffusion-based Crystal…
It is widely accepted that the selection of measurement bases can affect the efficiency of quantum state estimation methods, precision of estimating an unknown state can be improved significantly by simply introduce a set of symmetrical…
An estimate of the effective toughness of heterogeneous materials is proposed based on the Phase Field Fracture model implemented in an FFT homogenization solver. The estimate is based on the simulation of the deformation of representative…
Effective Field Theory (EFT) stands as a cornerstone in modern theoretical physics, offering a powerful framework for describing the dynamics of physical systems across a wide range of energy scales. This article provides an in-depth…
In minimally invasive telesurgery, obtaining accurate force information is difficult due to the complexities of in-vivo end effector force sensing. This constrains development and implementation of haptic feedback and force-based automated…
Even though the computation of local properties, such as densities or radial distribution functions, remains one of the most standard goals of molecular simulation, it still largely relies on straighforward histogram-based strategies. Here…
We present a comprehensive review of the emerging crystal structure determination method Parameter Space Concept (PSC), which solves and refines either partial or complete crystal structures by mapping each experimental or theoretical…
During the last decade, forcing and response modes produced by resolvent analysis have demonstrated great potential to guide sensor and actuator placement and design in flow control applications. However, resolvent modes are…
In this paper we present a fully ab initio Hartree-Fock approach aimed at calculating the static structure factor of crystalline insulators at arbitrary values of momentum transfer. In particular, we outline the computation of the…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
The method of stable random projections is a tool for efficiently computing the $l_\alpha$ distances using low memory, where $0<\alpha \leq 2$ is a tuning parameter. The method boils down to a statistical estimation task and various…
This paper introduces a new structural phase field crystal (PFC) type model that expands the PFC methodology to a wider class of structurally complex crystal structures than previously possible. Specifically, our new approach allows for…
Ab initio quantum Monte Carlo (QMC) methods are state-of-the-art electronic structure calculations based on highly parallelizable stochastic frameworks for accurate solutions of the many-body Schr{\"o}dinger equation, suitable for modern…
The force sensor is key to the performance of atomic force microscopy (AFM). Nowadays, most AFMs use micro-machined force sensors made from silicon, but piezoelectric quartz sensors are applied at an increasing rate, mainly in vacuum. These…
We develop a polynomial basis to be used in numerical calculations of light-front Fock-space wave functions. Such wave functions typically depend on longitudinal momentum fractions that sum to unity. For three particles, this constraint…