Related papers: Projector-based efficient estimation of force cons…

We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…

In a previous work, we designed a compact atom interferometer to measure homogeneous constant forces guiding the arms via shortcuts to adiabatic paths. Within this scheme we drive the atom by moving spin-dependent traps, and design a force…

This paper presents a novel exact finite element formulation of quasi-3D beam for high-fidelity analysis of functionally graded sandwich beams. Unlike conventional displacement-based elements that rely on approximate interpolation functions…

Orthonormal bases serve as a powerful mathematical tool in theoretical and experimental optics. However, producing arbitrary optical fields in real-world experiments is limited by the hardware, which in many cases involves a phase-only…

We derive simplified formulas for analyzing the stability of stochastic parametrically forced linear systems. This extends the results in [T. Blass and L.A. Romero, SIAM J. Control Optim. 51(2):1099--1127, 2013] where, assuming the…

This paper presents a fast algorithm for projecting a given function to the set of shift orthogonal functions (i.e. set containing functions with unit $L^2$ norm that are orthogonal to their prescribed shifts). The algorithm can be…

This work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method constructs stoichiometric slab terminations and evaluates their…

High-level vibrational calculations have been used to investigate anharmonicity in a wide variety of materials using density-functional-theory (DFT) methods. We have developed a new and efficient approach for describing strongly-anharmonic…

The purpose of this paper is to estimate the intensity of some random measure by a piecewise constant function on a finite partition of the underlying measurable space. Given a (possibly large) family of candidate partitions, we build a…

Measuring a weak force is an important task for micro-mechanical systems, both when using devices as sensitive detectors and, particularly, in experiments of quantum mechanics. The optimal strategy for resolving a weak stochastic signal…

This review article provides an overview of structurally oriented experimental datasets that can be used to benchmark protein force fields, focusing on data generated by nuclear magnetic resonance (NMR) spectroscopy and room temperature…

In the report submitted here, an elementary formula is presented that allows calculation of the fine structure constant, derived on the basis of the unified theory of the electromagnetic and gravitational field elaborated by the author.…

At first sight piezoresponse force microscopy (PFM) seems an ideal technique for the determination of piezoelectric coefficients (PCs), thus making use of its ultra-high vertical resolution (<0.1 pm/V). Christman et al. \cite{Chr98} first…

We propose a scheme for detecting time-varying weak forces using quantum probe consisting of single spin and quantum oscillator under the effect of collective dissipation. We study the force estimation in the steady-state regime where the…

We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…

Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…

Ab initio calculations and a direct method have been applied to derive the phonon dispersion curves and phonon density of states for the TiC crystal. The results are compared and found to be in a good agreement with the experimental neutron…

Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been…

A sharp stability analysis of atomistic-to-continuum coupling methods is essential for evaluating their capabilities for predicting the formation and motion of lattice defects. We formulate a simple one-dimensional model problem and give a…

The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main challenges of solid state physics, especially when strong…