Related papers: Efficient and Scalable Calculation of Complex Band…
We have studied the electronic band properties of 2H-SiC and 4H-SiC silicon carbide polytypes. The structures of the electronic bands and density of state (DOS) using ab initio Density Functional Theory (DFT) were calculated for the first…
The modified Born series (MBS) is a fast and accurate method for simulating wave propagation in complex structures. In the current implementation of the MBS, the simulation size is limited by the working memory of a single computer or…
Carbon nanotubes are one-dimensional and very narrow. These obvious facts imply that under doping with boron and nitrogen, microscopic doping inhomogeneity is much more important than for bulk semiconductors. We consider the possibility of…
Room temperature single-photon sources (SPSs) are critical for the emerging practical quantum applications such as on-chip photonic circuity for quantum communications systems and integrated quantum sensors. However, direct integration of…
The complex absorbing potential (CAP) technique is one of the commonly used Non-Hermitian quantum mechanics approaches for characterizing electronic resonances. CAP combined with various electronic structure methods has shown promising…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
Theoretical simulation to phase change materials such as Ge-Sb-Te has suffered from two methodology issues. On the one hand, there is a lack of efficient band gap correction method for density functional theory, which is suitable for these…
Ultra long linear carbon chains of more than 6000 carbon atoms have recently been synthesized within double-walled carbon nanotubes, and they show a promising new route to one--atom--wide semiconductors with a direct band gap. Theoretical…
Absolute binding energies of core electrons in molecules and bulk materials can be efficiently calculated by spin paired density-function theory employing a $\Delta$ Kohn-Sham ($\Delta$KS) scheme corrected by offsets that are highly…
Quantum computer is extensively used in solving financial problems. Quantum amplitude estimation, an algorithm that aims to estimate the amplitude of a given quantum state, can be utilized to determine the expectation value of bonds as the…
Quasiparticle band structures are fundamental for understanding strongly correlated electron systems. While solving these structures accurately on classical computers is challenging, quantum computing offers a promising alternative.…
Programmable self-assembly enables the construction of complex molecular, supramolecular, and crystalline architectures from well-designed building blocks. We introduce a hypergraph-based formalism, Blocks & Bonds (B&B), that generalizes…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…
Understanding and predicting the properties of solid-state materials from first-principles has been a great challenge for decades. Owing to the recent advances in quantum technologies, quantum computations offer a promising way to achieve…
We report benchmark calculations of electroabsorption in semiconducting single-walled carbon nanotubes to provide motivation to experimentalists to perform electroabsorption measurement on these systems. We show that electroabsorption can…
We present a simple and efficient technique in ab initio electronic-structure calculation utilizing real-space double-grid with a high density of grid points in the vicinity of nuclei. This technique promises to greatly reduce the overhead…
We consider the problem of numerical computation of the Kolmogorov complexity and the fractal dimension of the anisotropy spots of Cosmic Microwave Background (CMB) radiation. Namely, we describe an algorithm of estimation of the complexity…
One of the great challenges of modern science is to faithfully model, and understand, matter at a wide range of scales. Starting with atoms, the vastness of the space of possible configurations poses a formidable challenge to any simulation…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
We propose a method to measure the normal fraction of a two-dimensional Bose gas, a quantity that generally differs from the non-condensed fraction. The idea is based on applying a spatially oscillating artificial gauge field to the atoms.…