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We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
In this paper, we construct a combined multiscale finite element method (MsFEM) using the Local Orthogonal Decomposition (LOD) technique to solve the multiscale problems which may have singularities in some special portions of the…
Our paper proposes an innovative approach for modeling Fluid-Structure Interaction (FSI). Our method combines both traditional monolithic and partitioned approaches, creating a hybrid solution that facilitates FSI. At each time iteration,…
The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classical algorithms offer a potential route to overcome these…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
Achieving accurate numerical results of hydrodynamic loads based on the potential-flow theory is very challenging for structures with sharp edges, due to the singular behavior of the local-flow velocities. In this paper, we introduce the…
The projection-based quantum embedding method is applied to electronically excited states of valence, Rydberg, and charge-transfer character, valence- and core-ionized states, as well as bound and temporary radical anions. We embed…
We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ and EOM-CCSD levels. Starting from…
We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and…
We present a novel framework inspired by the Immersed Boundary Method for predicting the fluid-structure interaction of complex structures immersed in flows with moderate to high Reynolds numbers. The main novelties of the proposed…
This study is motivated by the need to develop an efficient numerical model to simulate non-uniform interfacial degradation of reinforcing steel in concrete in an accelerated corrosion setup. In this study, a multi physics finite element…
We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to…
The never-ending computational demand from simulations of turbulence makes computational fluid dynamics (CFD) a prime application use case for current and future exascale systems. High-order finite element methods, such as the spectral…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
This work addresses research questions arising from the application of geometrically exact beam theory in the context of fluid-structure interaction (FSI). Geometrically exact beam theory has proven to be a computationally efficient way to…
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat surfaces and solids where the wave function is represented…
The hybrid wall-modeled large-eddy simulation (WMLES) and immersed boundary (IB) method offers significant flexibility for simulating high Reynolds number flows involving complex boundaries. However, the approximate boundary conditions…
Dirac-delta distributions are often crucial components of the solid-fluid coupling operators in immersed solution methods for fluid-structure interaction (FSI) problems. This is certainly so for methods like the Immersed Boundary Method…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…