相关论文: The band gap problem: the accuracy of the Wien2k c…
Optimizing density-functional theory (DFT) and G0W0 calculations present coupled problems as orbitals from DFT are needed as G0W0 starting points. Applied to 341 two-dimensional (2D) materials, we demonstrate that CAM-B3LYP provides minimal…
We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…
In this paper we assess the predictive power of the self-consistent hybrid functional scPBE0 in calculating the band gap of oxide semiconductors. The computational procedure is based on the self-consistent evaluation of the mixing parameter…
We revisit the accuracy of the variational Monte Carlo (VMC) method by taking an example of ground state properties for the one-dimensional Hubbard model. We start from the variational wave functions with the Gutzwiller and long-range…
We describe an all-electron $G_0W_0$ implementation for periodic systems with $k$-point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_0W_0$ method relies on efficient Gaussian density fitting integrals and…
We systematically investigate the topological band structures of half-Heusler compounds using first-principles calculations. The modified Becke-Johnson exchange potential together with local density approximation for the correlation…
The electronic structure of the zincblende $\beta$-HgS is not well understood. Previous first-principles calculations using fully-relativistic density functional theory and many-body perturbation theory in the fully-relativistic $GW$…
Knowing the electronic structure of a material is essential in energy applications to rationalize its performance and propose alternatives. Materials for thermoelectric applications are generally small-gap semiconductors and should have a…
To match the expected experimental precision at future linear colliders, improved theoretical predictions beyond next-to-leading order are required. At the anticipated energy scale of sqrt(s)=1 TeV the electroweak virtual corrections are…
Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism.…
As electricity grids become more renewable energy-compliant, there will be a need for novel semiconductors that can withstand high power, high voltage, and high temperatures. Wide band gap (WBG) semiconductors tend to exhibit large…
A new precision measurement of the parity violating analyzing power in longitudinally polarized electron scattering from the proton at very low Q^2 at an incident energy of 1.16 GeV is in the final stages of preparation for execution at…
The electronic band structures of BeSiN$_2$ and BeGeN$_2$ compounds are calculated using the quasiparticle self-consistent $GW$ method. The lattice parameters are calculated for the wurtzite based crystal structure commonly found in other…
Two-dimensional (2D) semiconductors isoelectronic to phosphorene has been drawing much attention recently due to their promising applications for next-generation (opt)electronics. This family of 2D materials contains more than 400 members,…
A great increase in wireless access rates might be attainable by using the large amount of spectrum available in the millimeter wave (mmWave, 30 - 300 GHz) band. However, due to higher propagation losses inherent in these frequencies, to…
In this paper, new techniques are presented to either simplify or improve most existing upper bounds on the maximum-likelihood (ML) decoding performance of the binary linear codes over additive white Gaussian noise (AWGN) channels. Firstly,…
On the basis of the self-consistent calculation scheme for the electron self-energy with the use of the three-point vertex function always satisfying the Ward identity, we find that the obtained quasiparticle dispersion in the normal state…
We propose a variational Bayesian (VB) procedure for high-dimensional linear model inferences with heavy tail shrinkage priors, such as student-t prior. Theoretically, we establish the consistency of the proposed VB method and prove that…
It has always been a challenge for researchers to efficiently and accurately post process experimental data which is distorted by the noise. Superconducting microwave devices e.g. resonators, directional filters, beam-splitters etc. operate…
The quantum approximate optimization algorithm (QAOA) can require considerable processing time for developers to test and debug their codes on expensive quantum devices. One avenue to circumvent this difficulty is to use the error maps of…