From NWChem to NWChemEx: Evolving with the computational chemistry landscape
Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …
computers to understand and solve complex chemical problems. As the hardware and …
Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets
GW is an accurate method for computing electron addition and removal energies of
molecules and solids. In a conventional GW implementation, however, its computational cost …
molecules and solids. In a conventional GW implementation, however, its computational cost …
Systematic beyond-DFT study of binary transition metal oxides
Various methods going beyond density functional theory (DFT), such as DFT+ U, hybrid
functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT) …
functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT) …
GPU acceleration of large-scale full-frequency GW calculations
Many-body perturbation theory is a powerful method to simulate electronic excitations in
molecules and materials starting from the output of density functional theory calculations. By …
molecules and materials starting from the output of density functional theory calculations. By …
Numerical methods for efficient GW calculations and the applications in low-dimensional systems
The GW approximation (GWA) of quasiparticle self-energy is a well-established method for
quantitative description of single-particle excitations and has been successfully applied to a …
quantitative description of single-particle excitations and has been successfully applied to a …
Fragment-based excited-state calculations using the GW approximation and the Bethe–Salpeter equation
T Fujita, Y Noguchi - The Journal of Physical Chemistry A, 2021 - ACS Publications
Herein, we present a fragment-based approach for calculating the charged and neutral
excited states in molecular systems, based on the many-body Green's function method …
excited states in molecular systems, based on the many-body Green's function method …
Complex-time shredded propagator method for large-scale calculations
The GW method is a many-body electronic structure technique capable of generating
accurate quasiparticle properties for realistic systems spanning physics, chemistry, and …
accurate quasiparticle properties for realistic systems spanning physics, chemistry, and …
Validation of the GreenX library time-frequency component for efficient and RPA calculations
Electronic structure calculations based on many-body perturbation theory [eg, GW or the
random-phase approximation (RPA)] require function evaluations in the complex time and …
random-phase approximation (RPA)] require function evaluations in the complex time and …
Solving multipole challenges in the benchmark enables precise low-scaling calculations
The GW approximation is a widely used method for computing electron addition and
removal energies of molecules and solids. The computational effort of conventional GW …
removal energies of molecules and solids. The computational effort of conventional GW …
All electron gw with linearized augmented plane waves for metals and semiconductors
GW approximation is one of the most popular parameter-free many-body methods that go
beyond the limitations of the standard density functional theory (DFT) to determine the …
beyond the limitations of the standard density functional theory (DFT) to determine the …