Screened hybrid density functionals for solid-state chemistry and physics
文献信息
Benjamin G. Janesko, Thomas M. Henderson, Gustavo E. Scuseria
Density functional theory incorporating hybrid exchange–correlation functionals has been extraordinarily successful in providing accurate, computationally tractable treatments of molecular properties. However, conventional hybrid functionals can be problematic for solids. Their nonlocal, Hartree–Fock-like exchange term decays slowly and incorporates unphysical features in metals and narrow-bandgap semiconductors. This article provides an overview of our group’s work on designing hybrid functionals for solids. We focus on the Heyd–Scuseria–Ernzerhof screened hybrid functional [J. Chem. Phys. 2003, 118, 8207], its applications to the chemistry and physics of solids and surfaces, and our efforts to build upon its successes.
期刊推荐

Proceedings of the National Academy of Sciences of the United States of America

Journal of Physics and Chemistry of Solids

Israel Journal of Chemistry

Russian Chemical Reviews

Pharmacological Reviews

Planta Medica

Journal of Organometallic Chemistry

Journal of Heterocyclic Chemistry

Journal of Catalysis

Journal of Medicinal Chemistry
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来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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