Relativistic fully self-consistent $GW$ for molecules: Total energies and ionization potentials
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | Abraham, Vibin, Harsha, Gaurav, Zgid, Dominika |
|---|---|
| Format: | Preprint |
| Publié: |
2024
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
Documents similaires
Quasiparticle and fully self-consistent GW methods: an unbiased analysis using Gaussian orbitals
par: Harsha, Gaurav, et autres
Publié: (2024)
par: Harsha, Gaurav, et autres
Publié: (2024)
Challenges with relativistic GW calculations in solids and molecules
par: Harsha, Gaurav, et autres
Publié: (2024)
par: Harsha, Gaurav, et autres
Publié: (2024)
Comparing self-consistent GW and vertex corrected G0W0 (G0W0Γ) accuracy for molecular ionization potentials
par: Wen, Ming, et autres
Publié: (2023)
par: Wen, Ming, et autres
Publié: (2023)
All-Electron Relativistic Fully Self-Consistent $GW$ Study of Heteronuclear Actinide-Containing Diatomics
par: Adamski, Jacob, et autres
Publié: (2026)
par: Adamski, Jacob, et autres
Publié: (2026)
Dynamically Corrected Bethe-Salpeter Equation Solver for Self-consistent $GW$ Reference on the Matsubara Frequency Axis
par: Wen, Ming, et autres
Publié: (2026)
par: Wen, Ming, et autres
Publié: (2026)
Tensor hypercontraction for self-consistent vertex corrected GW with static and dynamic screening; applications to molecules and solids with superexchange
par: Pokhilko, Pavel, et autres
Publié: (2024)
par: Pokhilko, Pavel, et autres
Publié: (2024)
Homotopy continuation method for solving Dyson equation fully self-consistently: theory and application to NdNiO2
par: Pokhilko, Pavel, et autres
Publié: (2025)
par: Pokhilko, Pavel, et autres
Publié: (2025)
Self-consistent vertex corrected $GW$ with static and dynamic screening using tensor hypercontraction: assessment of molecular ionization potentials
par: Wang, Munkhorgil, et autres
Publié: (2026)
par: Wang, Munkhorgil, et autres
Publié: (2026)
Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: theory, implementation, and role of the Green's function second-order exchange for intermolecular interactions
par: Pokhilko, Pavel, et autres
Publié: (2024)
par: Pokhilko, Pavel, et autres
Publié: (2024)
Beyond quasi-particle self-consistent $GW$ for molecules with vertex corrections
par: Förster, Arno
Publié: (2024)
par: Förster, Arno
Publié: (2024)
Natural orbitals and two-particle correlators as tools for analysis of effective exchange couplings in solids
par: Pokhilko, Pavel, et autres
Publié: (2023)
par: Pokhilko, Pavel, et autres
Publié: (2023)
qs$GW$ quasiparticle and $GW$-BSE excitation energies of 133,885 molecules
par: Baum, Dario, et autres
Publié: (2025)
par: Baum, Dario, et autres
Publié: (2025)
Green/WeakCoupling: Implementation of fully self-consistent finite-temperature many-body perturbation theory for molecules and solids
par: Iskakov, Sergei, et autres
Publié: (2024)
par: Iskakov, Sergei, et autres
Publié: (2024)
$GW$+2SOSEX self-energy made positive semi-definite
par: Bruneval, Fabien, et autres
Publié: (2025)
par: Bruneval, Fabien, et autres
Publié: (2025)
StochasticGW-GPU: rapid quasi-particle energies for molecules beyond 10000 atoms
par: Thomas, Phillip S., et autres
Publié: (2026)
par: Thomas, Phillip S., et autres
Publié: (2026)
Bound and autoionizing potential energy curves in the CH molecule
par: Hvizdos, David, et autres
Publié: (2023)
par: Hvizdos, David, et autres
Publié: (2023)
Calculated state-of-the art results for solvation and ionization energies of thousands of organic molecules relevant to battery design
par: Weinreich, Jan, et autres
Publié: (2024)
par: Weinreich, Jan, et autres
Publié: (2024)
Multi-reference GW approximation for strongly correlated molecules
par: Wang, Yuqi, et autres
Publié: (2026)
par: Wang, Yuqi, et autres
Publié: (2026)
Chemically decisive benchmarks on the path to quantum utility
par: Sundar, Srivathsan Poyyapakkam, et autres
Publié: (2026)
par: Sundar, Srivathsan Poyyapakkam, et autres
Publié: (2026)
GW plus cumulant approach for predicting core-level shake-up satellites in large molecules
par: Kockläuner, Jannis, et autres
Publié: (2024)
par: Kockläuner, Jannis, et autres
Publié: (2024)
Transfer learning of GW-Bethe-Salpeter Equation excitation energies
par: Baum, Dario, et autres
Publié: (2025)
par: Baum, Dario, et autres
Publié: (2025)
Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theory
par: Tran, Lan Nguyen
Publié: (2026)
par: Tran, Lan Nguyen
Publié: (2026)
Self-consistent GW via conservation of spectral moments
par: Backhouse, Oliver J., et autres
Publié: (2025)
par: Backhouse, Oliver J., et autres
Publié: (2025)
Intracluster ion-molecule reaction in quinoline and isoquinoline dimers under the influence of diverse ionizing radiations
par: Muthuamirthambal, S., et autres
Publié: (2025)
par: Muthuamirthambal, S., et autres
Publié: (2025)
Formal O(N3) scaling GW calculations by block tensor decomposition for large molecule systems
par: Zhang, Yueyang, et autres
Publié: (2025)
par: Zhang, Yueyang, et autres
Publié: (2025)
Quantum Gaussian process model of potential energy surface for a polyatomic molecule
par: Dai, Jun, et autres
Publié: (2022)
par: Dai, Jun, et autres
Publié: (2022)
Quantum electrodynamic corrections for molecules: Vacuum polarisation and electron self energy in a two-component relativistic framework
par: Janke, Kjell, et autres
Publié: (2024)
par: Janke, Kjell, et autres
Publié: (2024)
Non-empirical prediction of the length-dependent ionization potential in molecular chains
par: Ohad, Guy, et autres
Publié: (2024)
par: Ohad, Guy, et autres
Publié: (2024)
Relativistic Complete Active Space Self-consistent-Field Method with a Hierarchy of Exact Two-Component Hamiltonians
par: Wang, Xubo, et autres
Publié: (2026)
par: Wang, Xubo, et autres
Publié: (2026)
Computing solvation free energies of small molecules with experimental accuracy
par: Moore, J. Harry, et autres
Publié: (2024)
par: Moore, J. Harry, et autres
Publié: (2024)
Self-interaction corrected Kohn-Sham effective potentials using the density-consistent effective potential method
par: Diaz, Carlos M., et autres
Publié: (2021)
par: Diaz, Carlos M., et autres
Publié: (2021)
Relativistic and quantum electrodynamics effects on NMR shielding tensors of Tl$X$ ($X$ = H, F, Cl, Br, I, At) molecules
par: Kozioł, Karol, et autres
Publié: (2024)
par: Kozioł, Karol, et autres
Publié: (2024)
Accurate theoretical determination of the ionization potentials of CaF, SrF, and BaF
par: Kyuberis, A. A., et autres
Publié: (2023)
par: Kyuberis, A. A., et autres
Publié: (2023)
Relativistic electron energy-loss spectroscopy in cylindrical waveguides and holes
par: Echarri, Álvaro Rodríguez, et autres
Publié: (2025)
par: Echarri, Álvaro Rodríguez, et autres
Publié: (2025)
Monomeric machine learning potential for general covalent molecules: linear alkanes as an example
par: Li, Xinze, et autres
Publié: (2026)
par: Li, Xinze, et autres
Publié: (2026)
Accurate atomic correlation and total energies for correlation consistent effective core potentials II: Rb-Xe elements
par: Shaikh, Aqsa, et autres
Publié: (2025)
par: Shaikh, Aqsa, et autres
Publié: (2025)
Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations
par: Jinnouchi, Ryosuke, et autres
Publié: (2024)
par: Jinnouchi, Ryosuke, et autres
Publié: (2024)
Many-body $GW$ calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach
par: Amblard, David, et autres
Publié: (2023)
par: Amblard, David, et autres
Publié: (2023)
GW with hybrid functionals for large molecular systems
par: Allen, Tucker, et autres
Publié: (2024)
par: Allen, Tucker, et autres
Publié: (2024)
Connection between $GW$ and Extended Coupled Cluster
par: Tölle, Johannes, et autres
Publié: (2026)
par: Tölle, Johannes, et autres
Publié: (2026)
Documents similaires
-
Quasiparticle and fully self-consistent GW methods: an unbiased analysis using Gaussian orbitals
par: Harsha, Gaurav, et autres
Publié: (2024) -
Challenges with relativistic GW calculations in solids and molecules
par: Harsha, Gaurav, et autres
Publié: (2024) -
Comparing self-consistent GW and vertex corrected G0W0 (G0W0Γ) accuracy for molecular ionization potentials
par: Wen, Ming, et autres
Publié: (2023) -
All-Electron Relativistic Fully Self-Consistent $GW$ Study of Heteronuclear Actinide-Containing Diatomics
par: Adamski, Jacob, et autres
Publié: (2026) -
Dynamically Corrected Bethe-Salpeter Equation Solver for Self-consistent $GW$ Reference on the Matsubara Frequency Axis
par: Wen, Ming, et autres
Publié: (2026)