Related papers: Efficient Hybrid Density Functional Calculations f…
This work presents a dynamic parallel distribution scheme for the Hartree-Fock exchange~(HFX) calculations based on the real-space NAO2GTO framework. The most time-consuming electron repulsion integrals~(ERIs) calculation is perfectly…
The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to accelerate HFX calculations with numerical…
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and hybrid density functional approaches. An efficient…
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type exact exchange combined with strictly localized numerical…
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 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…
The expensive cost of computing exact exchange in periodic systems limits the application range of density functional theory with hybrid functionals. To reduce the computational cost of exact change, we present a range-separated algorithm…
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 new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in…
We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…
The Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally intensive nature. This study introduces a…
Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a…
We present a unified heterogeneous computing framework for real-time time-dependent density functional theory (RT-TDDFT) based on numerical atomic orbitals (NAOs), implemented in the ABACUS package. We introduce three co-designed…
Efficient implementations of electronic structure methods are essential for first-principles modeling of molecules and solids. We here present a particularly efficient common framework for methods beyond semilocal density-functional theory,…
Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the localized resolution of identity (RI) technique, we have…
In this article we present an algorithm to efficiently evaluate the exchange matrix in periodic systems when Gaussian basis set with pseudopotentials are used. The usual algorithm for evaluating exchange matrix scales cubically with the…