相关论文: Interface tool from Wannier90 to RESPACK: wan2resp…

Variational Inference is a powerful tool in the Bayesian modeling toolkit, however, its effectiveness is determined by the expressivity of the utilized variational distributions in terms of their ability to match the true posterior…

In this work, we apply Convolutional Neural Networks (CNNs) to detect gravitational wave (GW) signals of compact binary coalescences, using single-interferometer data from LIGO detectors. As novel contribution, we adopted a resampling…

We present an efficient first-principles approach for calculating Fermi surface averages and spectral properties of solids, and use it to compute the low-field Hall coefficient of several cubic metals and the magnetic circular dichroism of…

In this paper, we propose a simple hybrid WENO scheme to increase computational efficiency and decrease numerical dissipation. Based on the characteristic-wise approach, the scheme switches the numerical flux of each characteristic…

In order to investigate electronic properties of recently discovered heavy fermion superconductors CeTIn$_5$ (T=Ir and Co), we employ the relativistic linear augmented-plane-wave (RLAPW) method to clarify the energy band structures and…

The Transformer-based method has demonstrated remarkable performance for image super-resolution in comparison to the method based on the convolutional neural networks (CNNs). However, using the self-attention mechanism like SwinIR (Image…

We investigate liquid layers adsorbed at spherical and corrugated cylindrical substrates. The effective Hamiltonians for the liquid-gas interfaces fluctuating in the presence of such curved substrates are derived via the mean-field density…

Quantum simulation is an important application of future quantum computers with applications in quantum chemistry, condensed matter, and beyond. Quantum simulation of fermionic systems presents a specific challenge. The Jordan-Wigner…

Transformer has been very successful in various computer vision tasks and understanding the working mechanism of transformer is important. As touchstones, weakly-supervised semantic segmentation (WSSS) and class activation map (CAM) are…

Van der Waals heterostructures formed by stacking of various two-dimensional materials are promising in electronic applications. However, the performances of most reported electronic devices based on van der Waals heterostructures are far…

We propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier functions are orthogonal to all their translations…

We apply the Renormalization Group Procedure for Effective Particles (RGPEP) to the front form Yukawa Hamiltonian, yielding a renormalized (effective) Hamiltonian, accurate up to second order in the coupling strength. Subsequently, we…

With its low work function and high mechanical strength, the LaB6/VB2 eutectic system is an interesting candidate for high performance thermionic emitters. For the development of device applications, it is important to understand the…

The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…

The recently proposed pair-interaction model is applied to study a series of refractory high entropy alloys. The results demonstrate the simplicity, robustness, and high accuracy of this model in predicting the configuration energies of…

Many recent advances in our understanding of two-dimensional (2D) electron systems stem from van der Waals (vdW) heterostructures. The assembly process relies on the weak bonding across interfaces between layered vdW compounds, making it…

We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…

We propose a method that transforms a C program manipulating containers using low-level pointer statements into an equivalent program where the containers are manipulated via calls of standard high-level container operations like push_back…

The van der Waals heterostructures are a fertile frontier for discovering emergent phenomena in condensed matter systems. They are constructed by stacking elements of a large library of two-dimensional materials, which couple together…

Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…