Buchumschlag

All-Electron Relativistic Fully Self-Consistent $GW$ Study of Heteronuclear Actinide-Containing Diatomics

Fuente: arXiv

Gespeichert in:

Bibliographische Detailangaben
Hauptverfasser:	Adamski, Jacob, Abraham, Vibin, Zgid, Dominika
Format:	Preprint
Veröffentlicht:	2026
Schlagworte:	Chemical Physics
Online-Zugang:	Acceder al recurso
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Ähnliche Einträge

Relativistic fully self-consistent $GW$ for molecules: Total energies and ionization potentials
von: Abraham, Vibin, et al.
Veröffentlicht: (2024)

Challenges with relativistic GW calculations in solids and molecules
von: Harsha, Gaurav, et al.
Veröffentlicht: (2024)

Quasiparticle and fully self-consistent GW methods: an unbiased analysis using Gaussian orbitals
von: Harsha, Gaurav, et al.
Veröffentlicht: (2024)

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

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

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

Self-consistent vertex corrected $GW$ with static and dynamic screening using tensor hypercontraction: assessment of molecular ionization potentials
von: Wang, Munkhorgil, et al.
Veröffentlicht: (2026)

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

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

Quasi-Particle Self-Consistent $GW$ for Molecules
von: Kaplan, F., et al.
Veröffentlicht: (2024)

Relativistic Embedded Equation-of-Motion Coupled-Cluster Approach to the Core-Ionized States of Actinides: A Case Study of Uranyl(VI) in Cs$_2$UO$_2$Cl$_4$
von: Misael, Wilken Aldair, et al.
Veröffentlicht: (2024)

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
von: Pokhilko, Pavel, et al.
Veröffentlicht: (2024)

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

All-electron BSE@GW method with Numeric Atom-Centered Orbitals for Extended Systems
von: Zhou, Ruiyi, et al.
Veröffentlicht: (2024)

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

Relativistic Two-Electron Contributions within Exact Two-Component Theory
von: Wang, Xubo, et al.
Veröffentlicht: (2025)

Steady-State Free Precession NMR in the Presence of Heteronuclear Couplings and Decoupling: More Than Meets the Eye
von: Jayanthi, Sundaresan, et al.
Veröffentlicht: (2025)

Connection between $GW$ and Extended Coupled Cluster
von: Tölle, Johannes, et al.
Veröffentlicht: (2026)

GW with hybrid functionals for large molecular systems
von: Allen, Tucker, et al.
Veröffentlicht: (2024)

Unitary Coupled-Cluster based Self-Consistent Electron Propagator Theory for Electron-Detached and Electron-Attached States: A Quadratic Unitary Coupled-Cluster Singles and Doubles Method and Benchmark Calculations
von: Zhang, Yu, et al.
Veröffentlicht: (2025)

Stochastic GW with the Orthogonalized Projector Augmented Wave Method
von: Bazile, Dimitri, et al.
Veröffentlicht: (2026)

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

Fully Polarizable Multiconfigurational Self-consistent Field/Fluctuating Charge Approach
von: Sepali, Chiara, et al.
Veröffentlicht: (2024)

Electron transfer in confined electromagnetic fields: a unified Fermi's golden rule rate theory and extension to lossy cavities
von: Ying, Wenxiang, et al.
Veröffentlicht: (2025)

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

Inclusion of Three-body Correction to Relativistic Equation-of-Motion Coupled Cluster Method: The Application to Electron Detachment Problem
von: Thapa, Mrinal, et al.
Veröffentlicht: (2026)

Optical Cycling and Sensitivity to the Electron's Electric Dipole Moment in Gold-Containing Molecules
von: Stuntz, K. Cooper, et al.
Veröffentlicht: (2024)

Self-Consistent Equations for Nonempirical Tight Binding Theory
von: Mironenko, Alexander V.
Veröffentlicht: (2022)

Efficient All-Electron Periodic Fourier-Transformed Coulomb Method
von: Dinh, Hieu Q., et al.
Veröffentlicht: (2025)

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

Solving multi-pole challenges in the GW100 benchmark enables precise low-scaling GW calculations
von: Schambeck, Mia, et al.
Veröffentlicht: (2024)

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

Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers
von: Graml, Maximilian, et al.
Veröffentlicht: (2023)

On the Geometry Dependence of the NMR Chemical Shift of Mercury in Thiolate Complexes: A Relativistic DFT Study
von: Wu, Haide, et al.
Veröffentlicht: (2023)

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

Phase Space Electronic Structure Theory: From Diatomic Lambda-Doubling to Macroscopic Einstein-de Haas
von: Peng, Linqing, et al.
Veröffentlicht: (2025)

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

Calculation and analysis of exciton couplings via a subsystem formulation of the $GW$-Bethe-Salpeter Equation
von: Khandavilli, Sarathchandra, et al.
Veröffentlicht: (2025)

Resolving the Marcus-Rehm-Weller Paradox in Electron Transfer
von: Abraham, Ethan
Veröffentlicht: (2025)

Quantum Statistical Mechanics of Electronically Open Molecules: Reduced Density Operators
von: Pedersen, Jacob, et al.
Veröffentlicht: (2025)