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We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…
CFD-DEM is used to simulate solid-fluid systems. DEM models the motion of discrete particles while CFD models the fluid phase. Coupling both necessitates the calculation of the void fraction and the solid-fluid forces resulting in a…
X-ray absorption spectroscopy (XAS) is a powerful experimental tool to probe the local structure in materials with the core hole excitations. Here, the oxygen K-edge XAS spectra of the NaCl solution and pure water are computed by using a…
We review the path integral method wherein quantum systems are mapped with Feynman's path integrals onto a classical system of "ring-polymers" and then simulated with the Monte Carlo technique. Bose or Fermi statistics correspond to…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-dependent in accuracy, while wavefunction-based theories are…
We propose a computational framework for vascular fluid-structure interaction (FSI), focusing on biomechanical modeling, geometric modeling, and solver technology. The biomechanical model is constructed based on the unified continuum…
We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment…
We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such…
Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent effects evaluated with subsystem-DFT approaches are compared…
We present our successful implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) for electronic and bosonic amplitudes, covering both individual and mixed excitation processes…
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…
The aim of this paper is to provide a survey of the state of the art in the finite element approach to the Immersed Boundary Method (FE-IBM) which has been investigated by the authors during the last decade. In a unified setting, we present…
We compute the high-frequency emission and absorption noise in a fractional quantum Hall effect (FQHE) sample at arbitrary temperature. We model the edges of the FQHE as chiral Luttinger liquids (LL) and we use the non-equilibrium…
A novel hybrid spectral difference/embedded finite volume method is introduced in order to apply a discontinuous high-order method for large scale engineering applications involving discontinuities in the flows with complex geometries. In…
Hybrid methods for simulating rarefied gas flows reduce computational cost by coupling a particle-based model, typically the direct simulation Monte Carlo (DSMC) method, to a continuum-based solver, i.e. a computational fluid dynamics (CFD)…
Finite element methods for electromagnetic problems modeled by Maxwell-type equations are highly sensitive to the conformity of approximation spaces, and non-conforming methods may cause loss of convergence. This fact leads to an essential…
We present an immersed boundary method to simulate the creeping motion of a rigid particle in a fluid described by the Stokes equations discretized thanks to a finite element strategy on unfitted meshes, called Phi-FEM, that uses the…