Accelerating Fock Build via Hybrid Analytical-Numerical Integration

A hybrid analytical-numerical integration scheme is introduced to accelerate the Fock build in self-consistent field (SCF) and time-dependent density functional theory (TDDFT) calculations. To evaluate the Coulomb matrix J[D], the density matrix D</b...

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Bibliographic Details
Main Author:	Yong Zhang (5893) (author)
Other Authors:	Rongding Lei (20605579) (author), Bingbing Suo (2925360) (author), Wenjian Liu (577482) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Physiology Ecology Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified extended basis sets near (< b distant (< b presently revised variant dubbed “ analytic atomic density matrices ></ sup >] ></ sup >. ></ sup >) tddft excitation energies numerical integration scheme </ b >], </ b >] </ b >), evaluated fully numerically original cosx algorithm cosx ), respectively overlap ao pairs ></ sup numerical integration fully numerically </ b density matrix analytic evaluation evaluated analytically rl </ rc </ r </ cosx ” ̃ rl ̃ rc upon convergence two parts seminumerical evaluation revised construction particularly efficient multipole expansion medium grid large molecules highly accurate fock build first decomposed exchange matrix coulomb potential coulomb matrix consistent field coarse grid atom error also invoked already sufficient 2009 ])
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Accelerating Fock Build via Hybrid Analytical-Numerical Integration

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