What can Quantum Information Theory Offer to Quantum Chemistry?
It is the ultimate goal of this work to foster synergy between quantum chemistry and the
flourishing field of quantum information theory. For this, we first translate quantum …
flourishing field of quantum information theory. For this, we first translate quantum …
Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry
This study evaluates the precision of widely recognized quantum chemical methodologies,
CCSD (T), DLPNO–CCSD (T), and localized ph-AFQMC, for determining the …
CCSD (T), DLPNO–CCSD (T), and localized ph-AFQMC, for determining the …
A Machine Learning-Driven Methodology for the Design of Exchange-Correlation Functionals
K Bystrom - 2024 - dash.harvard.edu
Computational chemistry and materials science aim to explain and predict the behavior of
chemical systems using computational models. To achieve this goal, we require a method …
chemical systems using computational models. To achieve this goal, we require a method …
[PDF][PDF] State-of-the-art local correlation methods enable affordable gold standard quantum chemistry up to hundreds of atoms
PR Nagy - fkt.bme.hu
We review the current capabilities of local electron correlation methods up to the coupled
cluster model with single, double, and perturbative triple excitations [CCSD (T)], which is …
cluster model with single, double, and perturbative triple excitations [CCSD (T)], which is …