[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
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 …
TD‐DFT benchmarks: a review
AD Laurent, D Jacquemin - International Journal of Quantum …, 2013 - Wiley Online Library
Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …
theoretical approach to simulate the optical properties of both organic and inorganic …
The PYXAID program for non-adiabatic molecular dynamics in condensed matter systems
AV Akimov, OV Prezhdo - Journal of chemical theory and …, 2013 - ACS Publications
This work introduces the PYXAID program, developed for non-adiabatic molecular dynamics
simulations in condensed matter systems. By applying the classical path approximation to …
simulations in condensed matter systems. By applying the classical path approximation to …
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 …
Excitation gaps of finite-sized systems from optimally tuned range-separated hybrid functionals
Excitation gaps are of considerable significance in electronic structure theory. Two different
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …
GW100: Benchmarking G0W0 for Molecular Systems
We present the GW 100 set. GW 100 is a benchmark set of the ionization potentials and
electron affinities of 100 molecules computed with the GW method using three independent …
electron affinities of 100 molecules computed with the GW method using three independent …
Organic electronic materials: recent advances in the DFT description of the ground and excited states using tuned range-separated hybrid functionals
T Körzdörfer, JL Brédas - Accounts of chemical research, 2014 - ACS Publications
Conspectus Density functional theory (DFT) and its time-dependent extension (TD-DFT) are
powerful tools enabling the theoretical prediction of the ground-and excited-state properties …
powerful tools enabling the theoretical prediction of the ground-and excited-state properties …
The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges
We review the many-body Green's function Bethe–Salpeter equation (BSE) formalism that is
rapidly gaining importance for the study of the optical properties of molecular organic …
rapidly gaining importance for the study of the optical properties of molecular organic …
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 …