Related papers: Fast optical absorption spectra calculations for p…
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with…
By combining the tetrahedron method with the cluster perturbation theory (CPT), we present an accurate method to numerically calculate the density of states of interacting fermions without introducing the Lorentzian broadening parameter…
We present a new method for calculating electronic states in low-dimensional semiconductor heterostructures, which is based on the real-space Hamiltonian in the envelope function approximation. The numerical implementation of the method is…
An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvesting and optoelectronics. However, the database of both…
The Bethe-Salpeter equation plays a crucial role in understanding the physics of correlated fermions, relating to optical excitations in solids as well as resonances in high-energy physics. Yet, it is notoriously difficult to control…
We study the optical absorption spectra of small Ag_n (n=2,4,6,8) clusters using the Bethe-Salpeter equation (BSE) formalism with a Hamiltonian built from GW quasiparticle energies. Calculations are based on an effective core potential…
We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…
Recently, we have theoretically proposed and experimentally demonstrated an exact and efficient quantum simulation of photosynthetic light harvesting in nuclear magnetic resonance (NMR), cf. B. X. Wang, \textit{et al.} npj Quantum…
We describe a simple scheme to construct a low-energy effective Hamiltonian H_eff for highly correlated systems containing non-metals like O, P or As (O in what follows) and a transition-metal (M) as the active part in the electronic…
The design of novel functional materials in silico is severely hampered by the lack of robust and computationally efficient methods for describing both molecular absorbance and screening on substrates. Here we employ our hybrid…
The Bethe-Salpeter equation for the electron-hole correlation function is the state-of-the-art formalism for optical and core spectroscopy in condensed matter. Solutions of this equation yield the full dielectric response, including both…
Accurate predictions of inclusive scattering cross sections in the linear response regime require efficient and controllable methods to calculate the spectral density in a strongly-correlated many-body system. In this work we reformulate…
Modal decomposition methods are important for characterizing the low-dimensional dynamics of complex systems, including turbulent flows. Different methods have varying data requirements and produce modes with different properties. Spectral…
A time-dependent formulation for electron-hole excitations in extended finite systems, based on the Bethe-Salpeter equation (BSE), is developed using a stochastic wave function approach. The time-dependent formulation builds on the…
We present an efficient algorithm for computing the exact exchange contributions in the Hartree-Fock and hybrid density functional theory models on the basis of the fast multipole method (FMM). Our algorithm is based on the observation that…
We present a screened exact-exchange (SXX) method for the efficient and accurate calculation of the optical properties of solids, where the screening is achieved through the zero-wavevector limit of the inverse dielectric function. The SXX…
We present an energy-specific Bethe-Salpeter equation (BSE) implementation for efficient core and valence optical spectrum calculations. In energy-specific BSE, high-lying excitation energies are obtained by constructing trial vectors and…
We examine whether essence and quantitative aspects of electronic excitation spectra are correctly captured by an effective low-energy model constructed from an {\em ab initio} downfolding scheme. A global electronic structure is first…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…