[HTML][HTML] GPAW: An open Python package for electronic structure calculations
We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …
GPAW is based on the projector-augmented wave method and can solve the self-consistent …
Calculations of excited electronic states by converging on saddle points using generalized mode following
Calculations of excited electronic states are carried out by finding saddle points on the
surface describing the variation of the energy of the system as a function of the electronic …
surface describing the variation of the energy of the system as a function of the electronic …
Excited states, symmetry breaking, and unphysical solutions in state-specific CASSCF theory
State-specific electronic structure theory provides a route toward balanced excited-state
wave functions by exploiting higher-energy stationary points of the electronic energy …
wave functions by exploiting higher-energy stationary points of the electronic energy …
Modelling Photocatalytic N2 Reduction: Where We Stand and Where We Are Going
Artificial ammonia synthesis via the Haber‐Bosch process is environmentally problematic
due to the high energy consumption and corresponding CO2 emissions, produced during …
due to the high energy consumption and corresponding CO2 emissions, produced during …
Variational density functional calculations of excited states: Conical intersection and avoided crossing in ethylene bond twisting
Theoretical studies of photochemical processes require a description of the energy surfaces
of excited electronic states, especially near degeneracies, where transitions between states …
of excited electronic states, especially near degeneracies, where transitions between states …
Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculations
Elucidation of the mechanism for optical spin initialization of point defects in solids in the
context of quantum applications requires an accurate description of the excited electronic …
context of quantum applications requires an accurate description of the excited electronic …
Orbital-optimized density functional calculations of molecular Rydberg excited states with real space grid representation and self-interaction correction
AE Sigurdarson, YLA Schmerwitz… - The Journal of …, 2023 - pubs.aip.org
Density functional calculations of Rydberg excited states up to high energy are carried out
for several molecules using an approach where the orbitals are variationally optimized by …
for several molecules using an approach where the orbitals are variationally optimized by …
Ensemble density functional theory of ground and excited energy levels
E Fromager - The Journal of Physical Chemistry A, 2024 - ACS Publications
A Kohn–Sham (KS) density-functional energy expression is derived for any (ground or
excited) state within a given many-electron ensemble along with the stationarity condition it …
excited) state within a given many-electron ensemble along with the stationarity condition it …
On transient absorption and dual emission of the atomically precise, DNA-stabilized silver nanocluster Ag 16 Cl 2
S Malola, H Häkkinen - Chemical Communications, 2024 - pubs.rsc.org
DNA-stabilized silver nanoclusters with 10 to 30 silver atoms are interesting biocompatible
nanomaterials with intriguing fluorescence properties. However, they are not well …
nanomaterials with intriguing fluorescence properties. However, they are not well …
Excited States Calculations of MoS2@ZnO and WS2@ZnO Two-Dimensional Nanocomposites for Water-Splitting Applications
Transition metal dichalcogenide (TMD) MoS 2 and WS 2 monolayers (MLs) deposited atop
of crystalline zinc oxide (ZnO) and graphene-like ZnO (g-ZnO) substrates have been …
of crystalline zinc oxide (ZnO) and graphene-like ZnO (g-ZnO) substrates have been …