[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 …
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 …
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 …
Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory
We present a framework for obtaining reliable solid-state charge and optical excitations and
spectra from optimally tuned range-separated hybrid density functional theory. The …
spectra from optimally tuned range-separated hybrid density functional theory. The …
Dielectric screening meets optimally tuned density functionals
A short overview of recent attempts at merging two independently developed methods is
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
Charge transfer in time-dependent density functional theory
NT Maitra - Journal of Physics: Condensed Matter, 2017 - iopscience.iop.org
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and
bio-chemistry. In many applications the size of the systems involved calls for time-dependent …
bio-chemistry. In many applications the size of the systems involved calls for time-dependent …
Accurate ionization potentials, electron affinities, and band gaps from the ωLH22t range-separated local hybrid functional: No tuning required
The optimal tuning (OT) of range-separated hybrid (RSH) functionals has been proposed as
the currently most accurate DFT-based way to compute the relevant quantities required for …
the currently most accurate DFT-based way to compute the relevant quantities required for …
[HTML][HTML] A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules
The predictive power of the ab initio Bethe-Salpeter equation (BSE) approach, rigorously
based on many-body Green's function theory but incorporating information from density …
based on many-body Green's function theory but incorporating information from density …
Double and charge-transfer excitations in time-dependent density functional theory
NT Maitra - Annual review of physical chemistry, 2022 - annualreviews.org
Time-dependent density functional theory has emerged as a method of choice for
calculations of spectra and response properties in physics, chemistry, and biology, with its …
calculations of spectra and response properties in physics, chemistry, and biology, with its …
An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules
The ab initio GW plus Bethe–Salpeter equation (GW-BSE, where G is the one particle
Green's function and W is the screened Coulomb interaction) approach has emerged as a …
Green's function and W is the screened Coulomb interaction) approach has emerged as a …