DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations
Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …
method in chemistry, physics, and materials science, with thousands of calculations cited …
Replacing hybrid density functional theory: motivation and recent advances
BG Janesko - Chemical Society Reviews, 2021 - pubs.rsc.org
Density functional theory (DFT) is the most widely-used electronic structure approximation
across chemistry, physics, and materials science. Every year, thousands of papers report …
across chemistry, physics, and materials science. Every year, thousands of papers report …
[HTML][HTML] Ab initio simulation of warm dense matter
Warm dense matter (WDM)—an exotic state of highly compressed matter—has attracted
increased interest in recent years in astrophysics and for dense laboratory systems. At the …
increased interest in recent years in astrophysics and for dense laboratory systems. At the …
SnC/PtS2 heterostructure: a promising direct Z-scheme photocatalyst with tunable electronic optical properties and high solar-to-hydrogen efficiency
K Liang, J Wang, X Wei, Y Zhang, Y Yang, J Liu… - International Journal of …, 2023 - Elsevier
Due to their excellent ability of hydrogen evolution, the direct Z-scheme heterostructures are
promising to be candidates for next-generation photocatalysts. In this article, the structure …
promising to be candidates for next-generation photocatalysts. In this article, the structure …
Bound-state breaking and the importance of thermal exchange–correlation effects in warm dense hydrogen
Hydrogen at extreme temperatures and pressures is of key relevance for cutting-edge
technological applications, with inertial confinement fusion research being a prime example …
technological applications, with inertial confinement fusion research being a prime example …
[HTML][HTML] Quantum hydrodynamics for plasmas—Quo vadis?
M Bonitz, ZA Moldabekov, TS Ramazanov - Physics of Plasmas, 2019 - pubs.aip.org
Quantum plasmas are an important topic in astrophysics and high pressure laboratory
physics for more than 50 years. In addition, many condensed matter systems, including the …
physics for more than 50 years. In addition, many condensed matter systems, including the …
Theoretical design of direct Z-scheme SnC/PtSe2 heterostructure with enhanced photocatalytic performance and tunable optoelectronic properties
K Liang, J Wang, X Wei, Y Zhang, Y Yang, J Liu… - Physica E: Low …, 2024 - Elsevier
Recently, direct Z-scheme heterostructures have attracted much attention because of their
outstanding electronic properties and excellent photocatalytic performance. In this article …
outstanding electronic properties and excellent photocatalytic performance. In this article …
Subsystem density‐functional theory (update)
CR Jacob, J Neugebauer - Wiley Interdisciplinary Reviews …, 2024 - Wiley Online Library
The past years since the publication of our review on subsystem density‐functional theory
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …
Advances in density-functional calculations for materials modeling
RJ Maurer, C Freysoldt, AM Reilly… - Annual Review of …, 2019 - annualreviews.org
During the past two decades, density-functional (DF) theory has evolved from niche
applications for simple solid-state materials to become a workhorse method for studying a …
applications for simple solid-state materials to become a workhorse method for studying a …