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Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
Integrating experimental data into simulations is crucial for predicting material behaviour, especially in fracture mechanics. Digital Image Correlation (DIC) provides precise displacement measurements, essential for evaluating strain…
A general-purpose computational homogenization framework is proposed for the nonlinear dynamic analysis of membranes exhibiting complex microscale and/or mesoscale heterogeneity characterized by in-plane periodicity that cannot be…
We use the Hartree-Fock method to study an interacting one-dimensional electron system on a finite wire, partially depleted at the center by a smooth potential barrier. A uniform one-Tesla Zeeman field is applied throughout the system. We…
Deformable elastic bodies in viscous and viscoelastic media constitute a large portion of synthetic and biological complex fluids. We present a parallelized 3D-simulation methodology which fully resolves the momentum balance in the solid…
Roles of electron correlation effects in the determination of attachment energies, magnetic dipole hyperfine structure constants and electric dipole (E1) matrix elements of the low-lying states in the singly charged cadmium ion (Cd$^+$)…
Dielectric elastomers are increasingly studied for their potential in soft robotics, actuators, and haptic devices. Under time-dependent loading, they dissipate energy via viscous deformation and friction in electric polarization. However,…
The modification of the celebrated Yee scheme from Maxwell equations to magnetohydrodynamics is often referred to as the constrained transport approach. Constrained transport can be viewed as a sort of predictor-corrector method for…
We study the dynamic phase transition properties for the mixed spin-(1/2, 1) Ising model on a square lattice under a time-dependent magnetic field by means the effective-field theory (EFT) based on the Glauber dynamics. We present the…
This paper is concerned with mixed finite element method (FEM) for solving the two-dimensional, nonlinear fourth-order active fluid equations. By introducing an auxiliary variable $w=-\Delta u$, the original fourth problem is transformed…
We consider a linear feeder connecting multiple distributed loads and generators to the sub-station. Voltage is controlled directly at the sub-station, however, voltage down the line shifts up or down, in particular depending on if the…
Superconducting accelerator magnets require sophisticated monitoring and means of protection due to the large energy stored in the magnetic field. Numerical simulations play a crucial role in understanding transient phenomena occurring…
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…
Numerical simulation of nonlinear elastic wave propagation in solids with cracks is indispensable for decoding the complicated mechanisms associated with the nonlinear ultrasonic techniques in Non-Destructive Testing (NDT). Here, we…
The Radial Point Interpolation Mixed Collocation (RPIMC) method is proposed in this paper for transient analysis of diffusion problems. RPIMC is an efficient purely meshless method where the solution of the field variable is obtained…
Persistent currents in disordered mesoscopic rings threaded by a magnetic flux are calculated using exact diagonalization methods in the one-dimensional (1D) case and self-consistent Hartree-Fock treatments for two dimensional (2D) systems.…
Parallel simulation and control of large-scale robotic systems often rely on partitioned time stepping, yet finite-iteration coupling can inject spurious energy by violating power consistency--even when each subsystem is passive. This…
We investigate the direct-current response of crystalline organic semiconductors in the presence of finite external electric fields by the quantum-classical Ehrenfest dynamics complemented with instantaneous decoherence corrections (IDC).…
This paper presents a detailed modeling and analysis regarding the dispersion characteristics of multilayered open coaxial waveguides. The study is motivated by the need of improved modeling and an increased physical understanding about the…
Disruption-generated runaway electrons (RE) present an outstanding issue for ITER. The predictive computational studies of RE generation rely on orbit-averaged computations and, as such, they lack the effects from the magnetic field…