Electronic-structure methods for materials design
The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …
design the properties of materials has driven a new paradigm in research. Simulations can …
Delocalization error: The greatest outstanding challenge in density‐functional theory
Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …
molecules and materials with the expectation of high accuracy. However, in certain …
[HTML][HTML] The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …
predicting electronic excitations in chemical compounds and materials. In the realm of …
Charge-transfer electronic states in organic solar cells
In organic solar cells, the charge-transfer (CT) electronic states that form at the interface
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …
Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …
elusive, computational methods─ ranging from techniques based in classical and quantum …
Combining wave function methods with density functional theory for excited states
We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
[HTML][HTML] Perspective: Fundamental aspects of time-dependent density functional theory
NT Maitra - The Journal of Chemical Physics, 2016 - pubs.aip.org
In the thirty-two years since the birth of the foundational theorems, time-dependent density
functional theory has had a tremendous impact on calculations of electronic spectra and …
functional theory has had a tremendous impact on calculations of electronic spectra and …
Pseudo-heterostructure and condensation of 1D moiré excitons in twisted phosphorene bilayers
H Guo, X Zhang, G Lu - Science Advances, 2023 - science.org
Heterostructures are not expected to form in a single homogeneous material. Here, we show
that planar pseudo-heterostructures could emerge in a twisted bilayer of phosphorene (tbP) …
that planar pseudo-heterostructures could emerge in a twisted bilayer of phosphorene (tbP) …
Band gaps of crystalline solids from Wannier-localization–based optimal tuning of a screened range-separated hybrid functional
Accurate prediction of fundamental band gaps of crystalline solid-state systems entirely
within density functional theory is a long-standing challenge. Here, we present a simple and …
within density functional theory is a long-standing challenge. Here, we present a simple and …
Tuning moiré excitons in Janus heterobilayers for high-temperature Bose-Einstein condensation
H Guo, X Zhang, G Lu - Science Advances, 2022 - science.org
Using first-principles calculations, we predict that moiré excitons in twisted Janus
heterobilayers could realize tunable and high-temperature Bose-Einstein condensation …
heterobilayers could realize tunable and high-temperature Bose-Einstein condensation …