First-principle polarizabilities of nanosystems from auxiliary density perturbation theory with MINRES
JN Pedroza-Montero, P Calaminici… - Theoretical Chemistry …, 2022 - Springer
The iterative Krylov solver MINRES for linear equation systems has been implemented into
auxiliary density perturbation theory. To this end, the MINRES solver was incorporated into …
auxiliary density perturbation theory. To this end, the MINRES solver was incorporated into …
Ajuste iterativo de la densidad para simulaciones ab-initio en nanoescala
JNP Montero - 2020 - quimica.cinvestav.mx
With the rise of the variational fitting of the Coulomb [1–10] and Fock [11–16] potential in
combination with localized resolution-of-the identity post Hartree-Fock approaches [17–23] …
combination with localized resolution-of-the identity post Hartree-Fock approaches [17–23] …
[PDF][PDF] Iterative density fitting for ab initio nanoscale simulations= Ajuste iterativo de la densidad para simulaciones ab initio en nanoescala
JN Pedroza Montero - 2020 - repositorio.cinvestav.mx
With the rise of the variational fitting of the Coulomb [1–10] and Fock [11–16] potential in
combination with localized resolution-of-the identity post Hartree-Fock approaches [17–23] …
combination with localized resolution-of-the identity post Hartree-Fock approaches [17–23] …