TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
Electronic structure methods for the description of nonadiabatic effects and conical intersections
S Matsika - Chemical Reviews, 2021 - ACS Publications
Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …
many theoretical developments have been made to properly describe them. Conical …
Noncovalent intermolecular interactions in organic electronic materials: implications for the molecular packing vs electronic properties of acenes
Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic
chemistry, determine not only the molecular packing but also the resulting electronic, optical …
chemistry, determine not only the molecular packing but also the resulting electronic, optical …
Nature of ground and electronic excited states of higher acenes
Higher acenes have drawn much attention as promising organic semiconductors with
versatile electronic properties. However, the nature of their ground state and electronic …
versatile electronic properties. However, the nature of their ground state and electronic …
Connections and performances of Green's function methods for charged and neutral excitations
In recent years, Green's function methods have garnered considerable interest due to their
ability to target both charged and neutral excitations. Among them, the well-established GW …
ability to target both charged and neutral excitations. Among them, the well-established GW …
Linear scaling calculations of excitation energies with active-space particle–particle random-phase approximation
We developed an efficient active-space particle–particle random-phase approximation
(ppRPA) approach to calculate accurate charge-neutral excitation energies of molecular …
(ppRPA) approach to calculate accurate charge-neutral excitation energies of molecular …
Describing strong correlation with fractional-spin correction in density functional theory
An effective fractional-spin correction is developed to describe static/strong correlation in
density functional theory. Combined with the fractional-charge correction from recently …
density functional theory. Combined with the fractional-charge correction from recently …
Time-dependent extension of the long-range corrected density functional based tight-binding method
We present a consistent linear response formulation of the density functional based tight-
binding method for long-range corrected exchange-correlation functionals (LC-DFTB) …
binding method for long-range corrected exchange-correlation functionals (LC-DFTB) …
The derivative discontinuity of the exchange–correlation functional
The derivative discontinuity is a key concept in electronic structure theory in general and
density functional theory in particular. The electronic energy of a quantum system exhibits …
density functional theory in particular. The electronic energy of a quantum system exhibits …
Particle–Particle Random Phase Approximation for Predicting Correlated Excited States of Point Defects
The particle–particle random phase approximation (ppRPA) within the hole–hole channel
was recently proposed as an efficient tool for computing excitation energies of point defects …
was recently proposed as an efficient tool for computing excitation energies of point defects …