相关论文: Efficient density-fitted explicitly correlated dis…

Empirically correlated density matrices of N-electron systems are investigated. Exact closed-form expressions are derived for the one- and two-electron reduced density matrices from a general pairwise correlated wave function. Approximate…

Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…

In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…

Separating the Coulomb potential into short-range and long-range components enables the use of different electron repulsion integral algorithms for each component. The short-range part can be efficiently computed using the analytical…

We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the functional error dominates, but in many interesting situations,…

Pretrained Language Models (PLMs) have become the de facto starting point for fine-tuning on downstream tasks. However, as model sizes continue to increase, traditional fine-tuning of all the parameters becomes challenging. To address this,…

We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…

This paper presents a dual-domain low-complexity expectation propagation (EP) detection framework for affine frequency division multiplexing (AFDM) systems. By analyzing the structural properties of the effective channel matrices in both…

Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…

We report on the use of the adaptively compressed exchange (ACE) operator to accelerate many-body perturbation theory (MBPT) calculations, including G$_0$W$_0$ and the Bethe Salpeter equation (BSE), for hybrid density functional theory…

A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…

We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…

We propose a long-range corrected hybrid meta-GGA functional, based on a global hybrid meta-GGA functional, M05 [Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)], and empirical atom-atom dispersion corrections.…

Finite Element Exterior Calculus (FEEC) was developed by Arnold, Falk, Winther and others over the last decade to exploit the observation that mixed variational problems can be posed on a Hilbert complex, and Galerkin-type mixed methods can…

In this work, we mainly present the optimal convergence rates of the temporally second-order finite element scheme for solving the electrohydrodynamic equation. Suffering from the highly coupled nonlinearity, the convergence analysis of the…

Conformational energies of n-butane, n-pentane, and n-hexane have been calculated at the CCSD(T) level and at or near the basis set limit. Post-CCSD(T) contribution were considered and found to be unimportant. The data thus obtained were…

We report a universal density-based basis-set incompleteness correction that can be applied to any wave function method. The present correction, which appropriately vanishes in the complete basis set (CBS) limit, relies on short-range…

Excitons, namely neutral excitations in a system of electrons arising from the electron-hole interaction, are often essential to explain optical measurements in materials. They are governed by the Bethe-Salpeter equation, which can be cast…

The previously proposed ansatz for density cumulant theory that combines orbital-optimization and a parameterization of the 2-electron reduced density matrix cumulant in terms of unitary coupled cluster amplitudes (OUDCT) is carefully…