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Molecular dynamics simulations have been extensively used to predict thermal properties, but simulating different phases with similar precision using a unified force field is often difficult, due to the lack of accurate and transferrable…
A novel atomistic-continuum method (ACM) based on finite element method (FEM) is proposed to numerically simulate the nano-scaled Poisson's ratio and Young's modulus effect of Lithium (Li) body-centered cubic (BCC) structure. The potential…
A dedicated in situ heating setup in a scanning electron microscope (SEM) followed by an ex situ atomic force microscopy (AFM) and electron backscatter diffraction (EBSD) is used to characterize the nucleation and early growth stages of…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
We investigate the problem of how to obtain the force field between atoms of an experimentally determined structure. We show how this problem can be efficiently solved, even at finite temperature, where the position of the atoms differs…
A new technique is described by which light-induced gauge potentials allow systems of ultra-cold neutral atoms to behave like charged particles in a magnetic field. Here, atoms move in a uniform laser field with a spatially varying Zeeman…
The embedded DRAM (eDRAM) is more and more used in System On Chip (SOC). The integration of the DRAM capacitor process into a logic process is challenging to get satisfactory yields. The specific process of DRAM capacitor and the low…
Concise and reliable modeling for aggregating power flexibility of distributed energy resources in active distribution networks (ADNs) is a crucial technique for coordinating transmission and distribution networks. Our recent research has…
A mixed finite element method (MFEM), using dual-parametric piecewise bi-quadratic and affine (DP-Q2-P1) finite element approximations for the deformation and the pressure like Lagrange multiplier respectively, is developed and analyzed for…
The energy-level structure of a single atom strongly coupled to the mode of a high-finesse optical cavity is investigated. The atom is stored in an intracavity dipole trap and cavity cooling is used to compensate for inevitable heating. Two…
We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the…
The phase transition behavior and charge storage mechanism of Pr$_2$MgZrO$_6$ (PMM), an oxygen-intercalated pseudocapacitor, were investigated through crystal structure analysis, Raman spectroscopy, ac conductivity spectroscopy, X ray…
The Periodic Anderson Model (PAM) in the $U\to\infty$ limit has been studied in a previous work employing the cumulant expansion with the hybridization as perturbation (M. S. Figueira, M. E. Foglio and G. G. Martinez, Phys. Rev. B…
We propose a probabilistic scheme to prepare a maximally entangled state between a pair of two-level atoms inside a leaking cavity, without requiring precise time-controlling of the system evolution and initial atomic state. We show that…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
Most widely used machine learned (ML) potentials for condensed phase applications rely on many-body permutationally invariant polynomial (PIP) or atom-centered neural networks (NN). However, these approaches often lack chemical…
We make remarks on the Maximum Entropy Method (MEM) for studies of the spectral function of hadronic correlators in finite temperature lattice QCD. We discuss the virtues and subtlety of MEM in the cases that one does not have enough number…
Phase estimation protocols provide a fundamental benchmark for the field of quantum metrology. The latter represents one of the most relevant applications of quantum theory, potentially enabling the capability of measuring unknown physical…
The numerical computation of chemical potential in dense, non-homogeneous fluids is a key problem in the study of confined fluids thermodynamics. To this day several methods have been proposed, however there is still need for a robust…
In this paper, we investigate the performance of different approximate variants of the EOM-CCSD method for calculation of ionization potential, as compared to EOM-CCSDT reference values. The errors in the various approximate variants of the…