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Main Authors:	Abraham, Vibin, Harsha, Gaurav, Zgid, Dominika
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	https://arxiv.org/abs/2401.11303
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Challenges with relativistic GW calculations in solids and molecules
by: Harsha, Gaurav, et al.
Published: (2024)

Comparing self-consistent GW and vertex corrected G0W0 (G0W0Γ) accuracy for molecular ionization potentials
by: Wen, Ming, et al.
Published: (2023)

All-Electron Relativistic Fully Self-Consistent $GW$ Study of Heteronuclear Actinide-Containing Diatomics
by: Adamski, Jacob, et al.
Published: (2026)

Dynamically Corrected Bethe-Salpeter Equation Solver for Self-consistent $GW$ Reference on the Matsubara Frequency Axis
by: Wen, Ming, et al.
Published: (2026)

Tensor hypercontraction for self-consistent vertex corrected GW with static and dynamic screening; applications to molecules and solids with superexchange
by: Pokhilko, Pavel, et al.
Published: (2024)

Homotopy continuation method for solving Dyson equation fully self-consistently: theory and application to NdNiO2
by: Pokhilko, Pavel, et al.
Published: (2025)

Self-consistent vertex corrected $GW$ with static and dynamic screening using tensor hypercontraction: assessment of molecular ionization potentials
by: Wang, Munkhorgil, et al.
Published: (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
by: Pokhilko, Pavel, et al.
Published: (2024)

Beyond quasi-particle self-consistent $GW$ for molecules with vertex corrections
by: Förster, Arno
Published: (2024)

Natural orbitals and two-particle correlators as tools for analysis of effective exchange couplings in solids
by: Pokhilko, Pavel, et al.
Published: (2023)

Green/WeakCoupling: Implementation of fully self-consistent finite-temperature many-body perturbation theory for molecules and solids
by: Iskakov, Sergei, et al.
Published: (2024)

qs$GW$ quasiparticle and $GW$-BSE excitation energies of 133,885 molecules
by: Baum, Dario, et al.
Published: (2025)

$GW$+2SOSEX self-energy made positive semi-definite
by: Bruneval, Fabien, et al.
Published: (2025)

StochasticGW-GPU: rapid quasi-particle energies for molecules beyond 10000 atoms
by: Thomas, Phillip S., et al.
Published: (2026)

Chemically decisive benchmarks on the path to quantum utility
by: Sundar, Srivathsan Poyyapakkam, et al.
Published: (2026)

Bound and autoionizing potential energy curves in the CH molecule
by: Hvizdos, David, et al.
Published: (2023)

Calculated state-of-the art results for solvation and ionization energies of thousands of organic molecules relevant to battery design
by: Weinreich, Jan, et al.
Published: (2024)

Multi-reference GW approximation for strongly correlated molecules
by: Wang, Yuqi, et al.
Published: (2026)

Self-consistent GW via conservation of spectral moments
by: Backhouse, Oliver J., et al.
Published: (2025)

GW plus cumulant approach for predicting core-level shake-up satellites in large molecules
by: Kockläuner, Jannis, et al.
Published: (2024)

Transfer learning of GW-Bethe-Salpeter Equation excitation energies
by: Baum, Dario, et al.
Published: (2025)

Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theory
by: Tran, Lan Nguyen
Published: (2026)

Quantum Gaussian process model of potential energy surface for a polyatomic molecule
by: Dai, Jun, et al.
Published: (2022)

Intracluster ion-molecule reaction in quinoline and isoquinoline dimers under the influence of diverse ionizing radiations
by: Muthuamirthambal, S., et al.
Published: (2025)

Formal O(N3) scaling GW calculations by block tensor decomposition for large molecule systems
by: Zhang, Yueyang, et al.
Published: (2025)

Quantum electrodynamic corrections for molecules: Vacuum polarisation and electron self energy in a two-component relativistic framework
by: Janke, Kjell, et al.
Published: (2024)

Non-empirical prediction of the length-dependent ionization potential in molecular chains
by: Ohad, Guy, et al.
Published: (2024)

Relativistic Complete Active Space Self-consistent-Field Method with a Hierarchy of Exact Two-Component Hamiltonians
by: Wang, Xubo, et al.
Published: (2026)

Computing solvation free energies of small molecules with experimental accuracy
by: Moore, J. Harry, et al.
Published: (2024)

Self-interaction corrected Kohn-Sham effective potentials using the density-consistent effective potential method
by: Diaz, Carlos M., et al.
Published: (2021)

Accurate theoretical determination of the ionization potentials of CaF, SrF, and BaF
by: Kyuberis, A. A., et al.
Published: (2023)

Accurate atomic correlation and total energies for correlation consistent effective core potentials II: Rb-Xe elements
by: Shaikh, Aqsa, et al.
Published: (2025)

Relativistic electron energy-loss spectroscopy in cylindrical waveguides and holes
by: Echarri, Álvaro Rodríguez, et al.
Published: (2025)

Relativistic and quantum electrodynamics effects on NMR shielding tensors of Tl$X$ ($X$ = H, F, Cl, Br, I, At) molecules
by: Kozioł, Karol, et al.
Published: (2024)

Monomeric machine learning potential for general covalent molecules: linear alkanes as an example
by: Li, Xinze, et al.
Published: (2026)

Many-body $GW$ calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach
by: Amblard, David, et al.
Published: (2023)

Non-adiabatic couplings as a stabilization mechanism in long-range Rydberg molecules
by: Durst, Aileen A. T., et al.
Published: (2024)

Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations
by: Jinnouchi, Ryosuke, et al.
Published: (2024)

Foundations of the ionization potential condition for localized electron removal in density functional theory
by: Ohad, Guy, et al.
Published: (2025)

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