In this work, we present an overview of the phaseless auxiliary-field quantum Monte Carlo
(ph-AFQMC) approach from a computational quantum chemistry perspective and present a …

The field of computational chemistry has seen a significant increase in the integration of
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …

Efficient red–green–blue primary luminescence with an extraordinarily narrow band and
durability is crucial for advanced display applications. Recently, the emergence of multiple …

Obtaining the atomistic structure and dynamics of disordered condensed-phase systems
from first-principles remains one of the forefront challenges of chemical theory. Here we …

Quantum computing is emerging as a new computational paradigm with the potential to
transform several research fields including quantum chemistry. However, current hardware …

We test the performance of self-consistent GW and several representative implementations
of vertex-corrected G 0 W 0 (G 0 W 0Γ). These approaches are tested on benchmark data …

Generating accurate ab initio ionization energies for transition metal complexes is an
important step toward the accurate computational description of their electrocatalytic …

We propose to use wave function overlaps obtained from a quantum computer as inputs for
the classical split-amplitude techniques, tailored and externally corrected coupled cluster, to …

We report the development and benchmark of multireference algebraic diagrammatic
construction theory (MR-ADC) for the simulations of core-excited states and X-ray absorption …

We introduce several improvements to the penalty-based variational quantum Monte Carlo
(VMC) algorithm for computing electronic excited states of Entwistle et al.[Nat. Commun. 14 …