Related papers: Efficient all-electron Bethe-Salpeter implementati…
In the pursuit of advancing solar energy technologies, this study presents 20 direct and quasi-direct band gap silicon crystalline semiconductors that satisfy the Shockley-Queisser limit, a benchmark for solar cell efficiency. Employing two…
$\alpha$-Li$_x$V$_2$O$_5$ is obtained by intercalating Li between the layers of V$_2$O$_5$. The partial filling of the split-off conduction band by electron donation from Li leads to significant changes in optical properties. Here we study…
We present a Bethe-Salpeter equation (BSE) solver based on a self-consistent $GW$ reference evaluated on the Matsubara frequency axis, referred to as BSE@sc$GW$. The self-consistent $GW$ starting point provides a robust quasiparticle…
In order to solve the Bethe-Salpeter equation (BSE) in the Minkowski space, we first introduce the Nakanishi integral representations of the Bethe-Salpeter amplitude (BSA) and the Bethe-Salpeter wave function (BSWF). We then derive the…
Constant potential molecular dynamics simulation plays important role for applications of electrochemical systems, yet the calculation of charge fluctuation on electrodes remains a computational bottleneck. We propose a highly scalable,…
The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block-encodings…
Motivation: Modeling biological signaling networks using ordinary differential equations (ODEs) has proven to be a powerful technique for generating insight into cellular dynamics, but it typically requires estimating rate parameters based…
We propose a simple many-body based screening mixing strategy to considerably enhance the performance of the Bethe-Salpeter (BS) approach for prediction of excitation energies of molecular systems. This strategy enables us to nearly…
The combination of the many-body Green's function $GW$ approximation and the Bethe-Salpeter equation (BSE) formalism has shown to be a promising alternative to time-dependent density-functional theory (TD-DFT) for computing vertical…
Attaining a reliable complete basis set (CBS) limit remains a significant challenge in ab initio correlated electronic-structure calculations. Building on our previous work for atoms and diatomic molecules, we present a finite-element (FE)…
The scalar mode polarization of the cosmic microwave background is derived in a spatially closed universe from the Boltzmann equation using the line of sight integral method. The EE and TE multipole coefficients have been extracted…
Using the relativistic Bethe-Salpeter method, the electron energy spectrum and the semileptonic decay widths of $B^0_s\to D^-_s \ell^+{\nu_\ell}$ and $B^0_s\to D_s^{*-}\ell^+{\nu_\ell}$ are calculated. We obtained large branching ratios,…
Efficient simulation of strongly correlated electrons has become a routine tool in molecular electronic structure theory due to recent advances in approximate configuration interaction (CI) techniques. Nonetheless, the quantitative and…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
Semiconductor Bloch equations, which microscopically describe the dynamics of a Coulomb interacting, spin-unpolarized electron-hole plasma, can be solved in two limits: the coherent and the quasi-equilibrium regime. These equations have…
We solve the Bethe-Salpeter equation (BSE) for a system of a heavy quark-antiquark pair interacting with a Poincare invariant generalization of screened linear confining potential. In order to get reliable description the Lorentz scalar…
This paper introduces weighted-BMP, a variant of the Bandwidth Minimization Problem (BMP), with a significant application in optimizing quantum emulation. Weighted-BMP optimizes particles ordering to reduce the emulation costs, by designing…
Mesoscopic numerical simulation has become an important tool in thermal management and energy harvesting at the micro/nano scale, where the Fourier's law failed. However, it is not easy to efficiently solve the phonon Boltzmann transport…
Two prominent challenges in explainability research involve 1) the nuanced evaluation of explanations and 2) the modeling of missing information through baseline representations. The existing literature introduces diverse evaluation…
Understanding complex chemical systems -- such as biomolecules, catalysts, and novel materials -- is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined…