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Contradictory theoretical results for oxygen vacancies in SrTiO$_3$ (STO) were often related to the peculiar properties of STO, which is a $d^0$ transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time,…
Precision mapping of landslide inventory is crucial for hazard mitigation. Most landslides generally co-exist with other confusing geological features, and the presence of such areas can only be inferred unambiguously at a large scale. In…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
The outer Lowner-John method is widely used in sensor fusion applications to find the smallest ellipsoid that can approximate the intersection of a set of ellipsoids, described by positive definite covariance matrices modeling the quality…
In many applications such as wireless communications and subband adaptive filtering, we need to design non-uniform filter banks (NUFB), which may lead to better performances and reduced hardware complexity when compared to uniform filter…
This PhD thesis lays out algebraic and topological structures relevant for the study of probabilistic graphical models. Marginal estimation algorithms are introduced as diffusion equations of the form $\dot u = \delta \varphi$. They…
Post-training has demonstrated its importance in enhancing the reasoning capabilities of large language models (LLMs). The primary post-training methods can be categorized into supervised fine-tuning (SFT) and reinforcement fine-tuning…
Precise experimental information on hyperon-nucleon interactions is scarce but of paramount importance to our understanding of the inner structure of compact stars. In this letter, we report the first experimental results of correlation…
This paper is concerned with the performance of differential amplify-and-forward (D-AF) relaying for multi-node wireless communications over time-varying Rayleigh fading channels. A first-order auto-regressive model is utilized to…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
We consider the asymptotics of the one-dimensional cubic nonlinear Schr\"odinger equation with an external potential $V$ that does not admit bound states. Assuming that $\jBra{x}^{2+}V(x) \in L^1$ and that $u$ is orthogonal to any…
In order to assess the risks of a network system, it is important to investigate the behaviors of attackers after successful exploitation, which is called post-exploitation. Although there are various efficient tools supporting…
The evaluation of electrostatic energy for a set of point charges in a periodic lattice is a computationally expensive part of molecular dynamics simulations (and other applications) because of the long-range nature of the Coulomb…
Transition-metal centers are the active sites for many biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to…
In the present paper, we propose an efficient numerical scheme for Gutzwiller method for multi-band Hubbard models with general onsite Coulomb interaction. Following the basic idea of Deng et al. [Phys. Rev. B 79, 075114 (2009)] and…
Although Deep Convolutional Neural Networks (CNNs) have liberated their power in various computer vision tasks, the most important components of CNN, convolutional layers and fully connected layers, are still limited to linear…
We present libvdwxc, a general library for evaluating the energy and potential for the family of vdW-DF exchange--correlation functionals. libvdwxc provides an efficient implementation of the vdW-DF method and can be interfaced with various…
Uncertainty quantification and sensitivity analyses are a vital component for predictive modeling in the sciences and engineering. The adjoint approach to sensitivity analysis requires solving a primary system of equations and a…
To provide Uplink Centric Broadband Communication (UCBC), New Radio Unlicensed (NR-U) network has been standardized to exploit the unlicensed spectrum using Listen Before Talk (LBT) scheme to fairly coexist with the incumbent Wireless…
Latent diffusion models (LDM) have revolutionized text-to-image generation, leading to the proliferation of various advanced models and diverse downstream applications. However, despite these significant advancements, current diffusion…