Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models
This Perspective aims at providing a road map to computational heterogeneous
photocatalysis highlighting the knowledge needed to boost the design of efficient …
photocatalysis highlighting the knowledge needed to boost the design of efficient …
Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
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 …
of novel materials. Computationally hard tasks in materials science stretch the limits of …
Optical properties of neutral F centers in bulk MgO with density matrix embedding
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 …
investigated using density matrix embedding theory. The impurity Hamiltonian is solved with …
Green's function formulation of quantum defect embedding theory
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 …
where a double counting scheme is rigorously derived within the G 0 W 0 approximation. We …
Excited state properties of point defects in semiconductors and insulators investigated with time-dependent density functional theory
We present a formulation of spin-conserving and spin-flip hybrid time-dependent density
functional theory (TDDFT), including the calculation of analytical forces, which allows for …
functional theory (TDDFT), including the calculation of analytical forces, which allows for …
Lessons Learned from Catalysis to Qubits: General Strategies to Build Accessible and Accurate First-Principles Models of Point Defects
Defects and dopants play critical roles in defining the properties of a material. Achieving a
mechanistic understanding of how such properties arise is challenging with current …
mechanistic understanding of how such properties arise is challenging with current …
Periodic density matrix embedding for co adsorption on the mgo (001) surface
The adsorption of simple gas molecules to metal oxide surfaces is a primary step in many
heterogeneous catalysis applications. Quantum chemical modeling of these reactions is a …
heterogeneous catalysis applications. Quantum chemical modeling of these reactions is a …
Local excitations of a charged nitrogen vacancy in diamond with multireference density matrix embedding theory
We investigate the negatively charged nitrogen-vacancy center in diamond using periodic
density matrix embedding theory (pDMET). To describe the strongly correlated excited states …
density matrix embedding theory (pDMET). To describe the strongly correlated excited states …
On the Structure of Oxygen Deficient Amorphous Oxide Films
J Strand, AL Shluger - Advanced Science, 2024 - Wiley Online Library
Understanding defects in amorphous oxide films and heterostructures is vital to improving
performance of microelectronic devices, thin‐film transistors, and electrocatalysis. However …
performance of microelectronic devices, thin‐film transistors, and electrocatalysis. However …
Ab initio quantum simulation of strongly correlated materials with quantum embedding
Quantum computing has shown great potential in various quantum chemical applications
such as drug discovery, material design, and catalyst optimization. Although significant …
such as drug discovery, material design, and catalyst optimization. Although significant …