The ABINIT project: Impact, environment and recent developments
Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
Real-time time-dependent electronic structure theory
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
NG Limas, TA Manz - RSC advances, 2016 - pubs.rsc.org
Net atomic charges (NACs) are widely used throughout the chemical sciences to concisely
summarize key information about charge transfer between atoms in materials. The vast …
summarize key information about charge transfer between atoms in materials. The vast …
Quantitative theory of magnetic interactions in solids
This review addresses the method of explicit calculations of interatomic exchange
interactions of magnetic materials. This involves exchange mechanisms normally referred to …
interactions of magnetic materials. This involves exchange mechanisms normally referred to …
The Chronus quantum software package
Abstract The Chronus Quantum (ChronusQ) software package is an open source (under the
GNU General Public License v2) software infrastructure which targets the solution of …
GNU General Public License v2) software infrastructure which targets the solution of …
[HTML][HTML] Real time propagation of the exact two component time-dependent density functional theory
We report the development of a real time propagation method for solving the time-
dependent relativistic exact two-component density functional theory equations (RT-X2C …
dependent relativistic exact two-component density functional theory equations (RT-X2C …
Two-component noncollinear time-dependent spin density functional theory for excited state calculations
We present a linear response formalism for the description of the electronic excitations of a
noncollinear reference defined via Kohn–Sham spin density functional methods. A set of …
noncollinear reference defined via Kohn–Sham spin density functional methods. A set of …
Excited-State Dynamics of a CsPbBr3 Nanocrystal Terminated with Binary Ligands: Sparse Density of States with Giant Spin–Orbit Coupling Suppresses Carrier …
Fully inorganic lead halide perovskite nanocrystals (NCs) are of interest for photovoltaic and
light-emitting devices due to optoelectronic properties that can be tuned/optimized via halide …
light-emitting devices due to optoelectronic properties that can be tuned/optimized via halide …
[HTML][HTML] Electron correlation in solids via density embedding theory
Density matrix embedding theory [G. Knizia and GK-L. Chan, Phys. Rev. Lett. 109, 186404
(2012)] and density embedding theory [IW Bulik, GE Scuseria, and J. Dukelsky, Phys. Rev. B …
(2012)] and density embedding theory [IW Bulik, GE Scuseria, and J. Dukelsky, Phys. Rev. B …
An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables
An integration and assembly strategy for efficient evaluation of the exchange correlation
term in relativistic density functional theory within two-component Kohn–Sham framework is …
term in relativistic density functional theory within two-component Kohn–Sham framework is …