相关论文: Efficient Computation of the Long-Range Exact Exch…

The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would…

The consequences of dynamical screening of Coulomb interaction among correlated electrons in realistic materials have not been widely considered before. In this letter we try to incorporate a frequency dependent Coulomb interaction into the…

Recent experimental progress in realizing surface code on hardware, including demonstrations of break-even logical memory on devices with up to hundreds of physical qubits, has materially advanced the prospects for fault-tolerant quantum…

Computers calculate transcendental functions by approximating them through the composition of a few limited-precision instructions. For example, an exponential can be calculated with a Taylor series. These approximation methods were…

We propose a theoretical/computational protocol based on the use of the Ground State (GS) Path Integral (PI) Quantum Monte Carlo (QMC) for the calculation of the kinetic and Coulomb energy density for a system of $N$ interacting electrons…

The cumulant expansion is a powerful approach for including correlation effects in electronic structure calculations beyond the GW approximation. However, current implementations are incomplete since they ignore terms that lead to partial…

Amplitude Estimation (AE) is a critical subroutine in many quantum algorithms, allowing for a quadratic speedup in various applications like those involving estimating statistics of various functions as in financial Monte Carlo simulations.…

In strong laser-atom interactions, the Coulomb potential can affect the trajectories of rescattering electron in high-order harmonic generation (HHG). Here, by constructing a semi-analytical Coulomb-included model and comparing it with…

We calculate energy spectra of a two-dimensional electron system in a perpendicular magnetic field and periodic potentials of short periods. The Coulomb interaction is included within a screened Hartree-Fock approximation. The electrostatic…

Time-resolved X-ray absorption can reveal the dynamical screening of the local Coulomb interaction in strongly correlated photo-excited materials. Here, we focus on the theoretical prediction of X-ray absorption in the presence of dynamical…

Recently it was shown that the calculation of quasiparticle energies using the $G_0W_0$ approximation can be performed without computing explicitly any virtual electronic states, by expanding the Green function and screened Coulomb…

Over the past few years it has been pointed out that direct inversion of accurate but approximate ground state densities leads to Kohn-Sham exchange-correlation (xc) potentials that can differ significantly from the exact xc potential of a…

This paper resurrects and archives an unpublished original Cornell Laboratory of Nuclear Studies report by Yuko Okamoto and Richard Talman, "Rational Approximation of the Complex Error Function and the Electric Field of a Two-Dimensional…

The reliable prediction of optical and fundamental gaps of finite size systems using density functional theory requires to account for the potential self-interaction error, which is notorious for degrading the description of charge transfer…

We present parallelization of a quantum-chemical tree-code [J. Chem. Phys. {\bf 106}, 5526 (1997)] for linear scaling computation of the Coulomb matrix. Equal time partition [J. Chem. Phys. {\bf 118}, 9128 (2003)] is used to load balance…

We derive an approximation error bound that holds simultaneously for a function and all its derivatives up to any prescribed order. The bounds apply to elementary functions, including multivariate polynomials, the exponential function, and…

We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…

This work addresses the incorporation of Coulomb interactions into femtoscopy correlation functions (CFs) used to probe hadron interactions. Combining strong contact potentials with Coulomb effects, the derived scattering amplitudes and…

The accuracy of bulk property predictions in density functional theory (DFT) calculations depends on the choice of exchange-correlation functional. While the Perdew-Burke-Ernzerhof (PBE) functional systematically overestimates lattice…

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…