Green/weakcoupling: Implementation of fully self-consistent finite-temperature many-body perturbation theory for molecules and solids
The accurate ab-initio simulation of molecules and periodic solids with diagrammatic
perturbation theory is an important task in quantum chemistry, condensed matter physics …
perturbation theory is an important task in quantum chemistry, condensed matter physics …
Challenges with relativistic GW calculations in solids and molecules
For molecules and solids containing heavy elements, accurate electronic-structure
calculations require accounting not only for electronic correlations but also for relativistic …
calculations require accounting not only for electronic correlations but also for relativistic …
Quasiparticle and fully self-consistent GW methods: an unbiased analysis using Gaussian orbitals
We present a comparison of various approximations to self-consistency in the GW method,
including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and …
including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and …
Cationic Micelles in Deep Eutectic Solvents: Effects of Solvent Composition
Deep eutectic solvents (DES) are mixtures of hydrogen bond donors and acceptors that form
strongly hydrogen-bonded room temperature liquids. Changing the H-bonding components …
strongly hydrogen-bonded room temperature liquids. Changing the H-bonding components …
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 …
Joint Approximate Diagonalization approach to Quasiparticle Self-Consistent calculations
I Duchemin, X Blase - arXiv preprint arXiv:2412.03394, 2024 - arxiv.org
We introduce an alternative route to quasiparticle self-consistent $ GW $ calculations
($\mathrm {qs} GW $) on the basis of a Joint Approximate Diagonalization of the one-body …
($\mathrm {qs} GW $) on the basis of a Joint Approximate Diagonalization of the one-body …
Challenges with relativistic GW calculations in solids and molecules
For molecules and solids containing heavy elements, accurate electronic structure
calculations require accounting not only for electronic correlations but also for relativistic …
calculations require accounting not only for electronic correlations but also for relativistic …