Fundamentals of Molecular Integrals Evaluation
arXiv:2007.12057
Abstract
Evaluation of basic integrals over Gaussian functions, traditionally utilized for electronic structure computations on molecules and solids, is discussed in a pedagogical form.
Cited by in corpus (5)
- Noisy intermediate-scale quantum (NISQ) algorithms
- Reducing qubit requirements while maintaining numerical precision for the Variational Quantum Eigensolver: A Basis-Set-Free Approach
- Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and Applications
- Differentiable quantum computational chemistry with PennyLane
- Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions