相关论文: The band gap problem: the accuracy of the Wien2k c…

For the $h$-finite-element method ($h$-FEM) applied to the Helmholtz equation, the question of how quickly the meshwidth $h$ must decrease with the frequency $k$ to maintain accuracy as $k$ increases has been studied since the mid 80's.…

Bounded Variable Addition (BVA) is a central preprocessing method in modern state-of-the-art SAT solvers. We provide a graph-theoretic characterization of which 2-CNF encodings can be constructed by an idealized BVA algorithm. Based on this…

Variational Bayes (VB) is a popular and computationally efficient method to approximate the posterior distribution in Bayesian inference, especially when the exact posterior is analytically intractable and sampling-based approaches are…

This paper proposes a novel deep learning-based error correction coding scheme for AWGN channels under the constraint of one-bit quantization in the receivers. Specifically, it is first shown that the optimum error correction code that…

The Knill-Laflamme (KL) conditions distinguish exact quantum error correction codes, and it has played a critical role in the discovery of state-of-the-art codes. However, the family of exact codes is a very restrictive one and does not…

Variational Inference (VI) is an attractive alternative to Markov Chain Monte Carlo (MCMC) due to its computational efficiency in the case of large datasets and/or complex models with high-dimensional parameters. However, evaluating the…

This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…

Variational quantum algorithms are one of the most promising methods that can be implemented on noisy intermediate-scale quantum (NISQ) machines to achieve a quantum advantage over classical computers. This article describes the use of a…

We use tunable laser based Angle Resolved Photoemission Spectroscopy to study the electronic structure of the multi-band superconductor, MgB2. These results form the base line for detailed studies of superconductivity in multi-band systems.…

An asymptotic corrected exchange hole potential analogous to Becke-Roussel [A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989)] is constructed by modeling the exchange hole using the generalized coordinate transformation based on…

Approximating the $k$-th spectral gap $\Delta_k=|\lambda_k-\lambda_{k+1}|$ and the corresponding midpoint $\mu_k=\frac{\lambda_k+\lambda_{k+1}}{2}$ of an $N\times N$ Hermitian matrix with eigenvalues…

The Tauc plot method is widely used to determine the bandgap of semiconductors via UV-visible optical spectroscopy due to its simplicity and perceived accuracy. However, the actual Tauc plot often exhibits significant baseline absorption…

Schalkwijk and Kailath (1966) developed a class of block codes for Gaussian channels with ideal feedback for which the probability of decoding error decreases as a second-order exponent in block length for rates below capacity. This…

High-resolution spectrometer measurements of the reaction H(e,e'K+)X at small Q2 are used to extract the mass and width of the Lambda(1520). We investigate the influence of various assumptions used in the extraction. The width appears to be…

While non-nitride III-V semiconductors typically have a zincblende structure, they may also form wurtzite crystals under pressure or when grown as nanowhiskers. This makes electronic structure calculation difficult since the band structures…

The conventional classification of direct band-gap semiconductors relies on point-like extrema in momentum space. Here, we introduce the concept of domain-direct band gaps, where the conduction-band minimum (CBM) and valence-band maximum…

There are many exotic scenarios where the Lorenz number of the Wiedemann-Franz law is known to deviate from expected values. However, in conventional semiconductor systems, it is assumed to vary between the values of ~1.49x10^{-8} W…

A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global…

Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…

The use of quantum computation for wireless network applications is emerging as a promising paradigm to bridge the performance gap between in-practice and optimal wireless algorithms. While today's quantum technology offers limited number…