P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

Quantum computers hold promise to improve the efficiency of quantum simulations of
materials and to enable the investigation of systems and properties that are more complex …

The adsorption energy of a molecule onto the surface of a material underpins a wide array of
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …

Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …

Quantum computers hold promise to enable efficient simulations of the properties of
molecules and materials; however, at present they only permit ab initio calculations of a few …

The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

Quantum embedding theories are promising approaches to investigate strongly correlated
electronic states of active regions of large-scale molecular or condensed systems. Notable …

The simulation of chemistry is among the most promising applications of quantum
computing. However, most prior work exploring algorithms for block encoding, time evolving …

The optical spectra of neutral oxygen vacancies (F0 centers) in the bulk MgO lattice are
investigated using density matrix embedding theory. The impurity Hamiltonian is solved with …

We present a Green's function formulation of the quantum defect embedding theory (QDET)
where a double counting scheme is rigorously derived within the G 0 W 0 approximation. We …