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We analyze quantum metrological protocols, where the sensing system is linearly coupled to a bosonic environment, by performing a Markovian embedding of the problem based on pseudomode formalism. This allows us to effectively model the…
An effective Hamiltonian for the Bose subsystem in the mixture of ultracold atomic clouds of bosons and fermions with mutual attractive interaction is used for investigating collective excitation spectrum. The ground state and mode…
We develop a fermi-bose bootstrap embedding (fb-BE) framework for the ground state of interacting elec- trons coupled to phonon mean field. The method combines bootstrap embedding for correlated electrons with a self-consistent…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
Single-particle methods based on Kohn-Sham unoccupied states to describe near-edge X-ray absorption (XAS) spectra are routinely applied for the description of K-edge spectra, as there is no complication due to spin-orbit (SO) coupling. L-…
We report a new computational model for simulations of electromagnetic interactions with semiconductor quantum well(s) (SQW) in complex electromagnetic geometries using the finite difference time domain (FDTD) method. The presented model is…
In the present paper, a fluid-particle coupling method is directly derived from the Navier-Stokes equations (NSE) by applying the concept of volume-filtering, yielding a physically consistent methodology to incorporate solid wall boundary…
Ultra-cold atom experiments offer the unique opportunity to study mixing of different types of superfluid states. Our interest is in superfluid mixtures comprising particles with different statistics- Bose and Fermi. Such scenarios occur…
X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulated XAS has been widely used as a powerful tool to interpret…
We outline a strategy to compute deeply inelastic scattering structure functions using a hybrid quantum computer. Our approach takes advantage of the representation of the fermion determinant in the QCD path integral as a quantum mechanical…
Modern climate projections often suffer from inadequate spatial and temporal resolution due to computational limitations, resulting in inaccurate representations of sub-grid processes. A promising technique to address this is the Multiscale…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
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…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
A reduced-density-matrix (RDM)-based approach to {\em ab initio} cavity quantum electrodynamics (QED) is developed. The expectation value of the Pauli-Fierz Hamiltonian is expressed in terms of one- and two-body electronic and photonic…
Correlated many-fermion systems emerge in a broad range of phenomena in warm dense matter, plasmonics, and ultracold atoms. Quantum hydrodynamics (QHD) complements common first-principles methods for many-fermion systems and enables…
In our recent work [H. Zhang, F.X. Trias, A. Oliva, D. Yang, Y. Tan, Y. Sheng. PIBM: Particulate immersed boundary method for fluid-particle interaction problems. Powder Technology. 272(2015), 1-13.], a particulate immersed boundary method…
This study presents an advanced sharp-interface immersed boundary method (IBM) integrated with the blastFOAM library on the OpenFOAM platform for high-speed compressible flow simulations. The developed solver extends the existing IBM…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…