Related papers: Simplification of QPLDA: A practical method to the…
The $GW$ method delivers substantially improved accuracy in electronic band structure calculations over conventional Kohn-Sham density functional theory (KS-DFT) by explicitly incorporating the electron self-energy effect beyond mean-field…
The optimized effective potential (OEP) method presents an unambiguous way to construct the Kohn-Sham potential corresponding to a given diagrammatic approximation for the exchange-correlation functional. The OEP from the random-phase…
For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TB09) functional. The band widths and gaps are compared with those…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
We present an accurate, first-principles study of the electronic structure and absorption spectrum of bulk copper within Density Functional Theory in the Local Density Approximation (DFT-LDA), including the study of intraband transitions.…
Klein quantum dot (KQD) refers to a QD with quasi-bound states and a finite trapping time, which has been observed in experiments focused on graphene recently. In this paper, we develop a numerical method to calculate local density of…
We provide a detailed estimate for the logical resource requirements of the quantum linear system algorithm (QLSA) [Phys. Rev. Lett. 103, 150502 (2009)] including the recently described elaborations [Phys. Rev. Lett. 110, 250504 (2013)].…
Quasiparticle energies and fundamental band gaps in particular are critical properties of molecules and materials. It was rigorously established that the generalized Kohn-Sham HOMO and LUMO orbital energies are the chemical potentials of…
Distributed quantum computation is often proposed to increase the scalability of quantum hardware, as it reduces cooperative noise and requisite connectivity by sharing quantum information between distant quantum devices. However, such…
In this paper, we develop an approach to calculate the valence-quark quasi parton distribution amplitude (quasi-PDA) and quasi parton distribution function (quasi-PDF) for the pion with a large longitudinal momentum with the functional…
In the kernel density estimation (KDE) problem one is given a kernel $K(x, y)$ and a dataset $P$ of points in a Euclidean space, and must prepare a data structure that can quickly answer density queries: given a point $q$, output a…
Scaling beyond individual quantum devices via distributed quantum computing relies critically on high-fidelity quantum state transfers between devices, yet the quantum interconnects needed for this are currently unavailable or expected to…
The electronic band structure of SrTiO$_3$ is investigated in the all-electron QS$GW$ approximation. Unlike previous pseudopotential based QS$GW$ or single-shot $G_0W_0$ calculations, the gap is found to be significantly overestimated…
Quantum computers will need effective error-correcting codes. Current quantum processors require precise control of each particle, so having fewer particles to control might be beneficial. Although traditionally quantum computers are…
Fault-tolerant quantum computation critically depends on architectures uniting high encoding rates with physical implementability. Quantum low-density parity-check (qLDPC) codes, including bivariate bicycle (BB) codes, achieve dramatic…
The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as…
Quantum state tomography (QST) via local measurements on reduced density matrices (LQST) is a promising approach but becomes impractical for large systems. To tackle this challenge, we developed an efficient quantum state tomography method…
We formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [Phys. Rev. A 49, 2421 (1994)] that enforces the ionization potential (IP) theorem following Stein et al.…
Quantum code surgery offers a flexible, low-overhead framework for executing logical measurements within quantum error-correcting codes. It encompasses several fault-tolerant logical computation schemes, including parallel surgery,…
This work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (Si3N4) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that…