相关论文: Energy-Specific Bethe-Salpeter Equation Implementa…
Accurate quantification of the energy distribution of backscattered electrons (BSEs) contributing to electron backscatter diffraction (EBSD) patterns remains as an active challenge. This study introduces an energy-resolved EBSD methodology…
The potential energy surface (PES) is crucial for interpreting a variety of chemical reaction processes. However, predicting accurate PESs with high-level electronic structure methods is a challenging task due to the high computational…
Solving the Bethe-Salpeter equation (BSE) for the optical polarization functions is a first principles means to model optical properties of materials including excitonic effects. One almost ubiquitously used approximation neglects the…
We study within the many-body Green's function GW and Bethe-Salpeter formalisms the excitation energies of a paradigmatic model dipeptide, focusing on the four lowest-lying local and charge-transfer excitations. Our GW calculations are…
Spectral estimation (SE) aims to identify how the energy of a signal (e.g., a time series) is distributed across different frequencies. This can become particularly challenging when only partial and noisy observations of the signal are…
This work presents a detailed empirical analysis of Bayesian optimisation with information sharing (BOIS) for the variational quantum eigensolver (VQE). The method is applied to computing the potential energy surfaces (PES) of the hydrogen…
The problem of calculating of the mass spectrum of the two-body Bethe-Salpeter equation is studied with no reduction to the three-dimensional ("quasipotential") equation. The method to find the ground state and excited states for a channel…
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…
We present an ab initio description of optical and shallow-core x-ray absorption spectroscopies in a unified formalism based on the pseudopotential plane-wave method at the level of the Bethe-Salpeter equation (BSE) within Green's functions…
We introduce the $\Sigma^{\text{BSE}}@L^{\text{BSE}}$ self-energy in the quasi-particle self-consistent $GW$ (qs$GW$) framework (qs$\Sigma^{\text{BSE}}@L^{\text{BSE}}$). Here, $L$ is the two-particle response function which we calculate by…
We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum scattering calculations. The method is designed to correct for…
Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…
The last ten years have witnessed fast spreading of massively parallel computing clusters, from leading supercomputing facilities down to the average university computing center. Many companies in the private sector have undergone a similar…
Considering the fact that, a wide range of variation in masses of various states of heavy pseudoscalar and vector mesons can be seen in different models and the experimental data on masses of many of these states is not yet currently…
Recent progress in quantum computing is paving the way for the realization of early fault-tolerant quantum computers. To maximize the utility of these devices, it is important to develop quantum algorithms that match their capabilities and…
Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for computation of single-particle excitation energies, in particular,…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…
Different approaches to solve the spinor-spinor Bethe-Salpeter (BS) equation in Euclidean space are considered. It is argued that the complete set of Dirac matrices is the most appropriate basis to define the partial amplitudes and to solve…
We present a method for computing optical absorption spectra by means of a Bethe-Salpeter equation approach, which is based on a conserving linear response calculation for electron-hole coherences in the presence of an external…
Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE)…