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In this work, the Immersed Boundary Method (IBM) with feedback forcing introduced by Goldstein et al. (1993) and often referred in the literature as the Virtual Boundary Method (VBM), is addressed. The VBM has been extensively applied both…

Determining the exponentially scaled ground state wavefunction and the associated molecular properties remains one of the central challenges in quantum chemistry. Hybrid quantum-classical algorithms implemented on quantum computers offer a…

Finding the distribution of vibro-acoustic energy in complex built-up structures in the mid-to-high frequency regime is a difficult task. In particular, structures with large variation of local wavelengths and/or characteristic scales pose…

We introduce and employ two QM:QM schemes (a quantum mechanical method embedded into another quantum mechanical method) and report their performance for the X23 set of molecular crystals. We furthermore present the theory to calculate the…

An unconventional bosonization approach that employs a modified Fermi-Bose correspondence is used to obtain the tunneling density of states (TDOS) of fractional quantum Hall (FQHE) edges in the vicinity of a point contact. The chiral…

To investigate the effect and ability of FACTS devices using the Fast and Flexible Holomorphic Embedding technique (FFHE), it is necessary to develop an embedded system for these devices. Therefore, this paper presents FFHE based embedded…

Quantum electrodynamics (qed) is used to derive the differential cross sections measured in the three new experimental internal source ensemble x-ray holographies: bremsstrahlung (BXH), fluorescence (XFH), and multiple-energy (MEXH) x-ray…

We develop a multi-scale theoretical approach aimed at calculating from first principles X-ray absorption spectra of liquid solutions and disordered systems. We test the method by considering the paradigmatic case of Zn(II) in water which,…

Reliable evaluation of protein structure predictions remains challenging, as metrics like pLDDT capture energetic stability but often miss subtle errors such as atomic clashes or conformational traps reflecting topological frustration…

Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…

We present a robust immersed boundary (IB) method for high density ratio multiphase flows that is capable of modeling complex wave-structure interaction (WSI) problems arising in marine and coastal engineering applications. The IB/WSI…

We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…

The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and…

In this paper, we propose an efficient parallelization strategy for boundary element method (BEM) solvers that perform the electromagnetic analysis of structures with lossy conductors. The proposed solver is accelerated with the adaptive…

Damping of structures and systems is often dominated by frictional dissipation in connections, the prediction of which remains a longstanding scientific challenge. Previous studies have shown that the actual topography of contact interfaces…

In this paper, we develop the Hyperbolic Shallow Water Exner Moment model with Erosion and Deposition (HSWEMED), extending the shallow water moment framework to capture coupled morphodynamics with erosion and deposition. HSWEMED introduces…

DL_POLY Quantum 2.1 is introduced here as a highly modular, sustainable, and scalable general-purpose molecular dynamics (MD) simulation software for large-scale long-time MD simulations of condensed phase and interfacial systems with the…

Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…

We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…

Simulating nonlinear partial differential equations (PDEs) such as the Navier--Stokes (NS) equations remains computationally intensive, especially when implicit time integration is used to capture multiscale flow dynamics. This work…