Modeling and LCAO Calculations of Point Defects in Crystals

Advances in modeling attosecond electron dynamics in molecular photoionization

“…Because of this, quantum‐chemistry methods climb the ladder all the way to the full configuration interaction (CI) limit, a complete description of electron correlation (which is generally so computationally intensive that it is out of reach in practice). Most of the standard approaches of quantum chemistry were developed to describe bound states of molecular systems, 20,40 and they have also proven to be successful for modeling band structures in solid‐state systems 41 . Nevertheless, they often require significant extensions to work well in attosecond science, particularly regarding how the ionization continuum is handled.…”

“…Most of the standard approaches of quantum chemistry were developed to describe bound states of molecular systems, 20,40 and they have also proven to be successful for modeling band structures in solid-state systems. 41 Nevertheless, they often require significant extensions to work well in attosecond science, particularly regarding how the ionization continuum is handled. In this respect the choice of the basis set used to formulate and solve the TDSE is a crucial part of the methodological development as it determines the subspace of the solutions that we can reasonably explore, in turn influencing the physics that can be investigated with the method, the level of accuracy of the calculations and the computational cost required to reach convergence to a stable solution that captures the full physics of your problem.…”

Chemical looping combustion characteristics and kinetic behaviour of Sr‐doped perovskite‐type CaFeO3 oxygen carriers: Theoretical and experimental investigations

“…[33][34][35] Compared with the plane wave method, the basis sets that were implemented in the ADF package correspond to the linear-combination-of-atomic-orbital and Slater-type orbital approaches, [36] which are efficient and accurate for dealing with systems of solids and periodic materials at an atomic scale. [37] Additionally, tests of the DZP and TZP basis sets were performed. In the case of the DZP basis set, accurate results were obtained for the geometric optimization, the exploration of the reaction heat (ΔE reaction ), and the reaction mechanism.…”

Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning

“…As the goal here is to, eventually, consider extended systems, we choose to employ periodic condensed phase methods ,,− to capture the bulk physics of the system. Unfortunately, the inherent costs of this class of problems are significantly increased with the inclusion of nonlocal exchange − and correlation, − thereby limiting the accuracy of E normalR normale normalf ( x̅ ) in eqs and to standard treatments of periodic electronic structure within semilocal DFT methods such as PBE and BLYP .…”