Copertina

Fully dynamic G3W2 self-energy for finite systems: Formulas and benchmark

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Bruneval, Fabien, Förster, Arno
Natura:	Preprint
Pubblicazione:	2024
Soggetti:	Computational Physics Chemical Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

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

Why does the $GW$ approximation give accurate quasiparticle energies? The cancellation of vertex corrections quantified
di: Förster, Arno, et al.
Pubblicazione: (2024)

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

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

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

Predicting complete basis set limit quasiparticle energies from triple-$ζ$ calculations
di: Baum, Dario, et al.
Pubblicazione: (2025)

Time-Reversal Symmetry in RDMFT and pCCD with Complex-Valued Orbitals
di: Rodríguez-Mayorga, Mauricio, et al.
Pubblicazione: (2024)

Capturing electronic correlations in electron-phonon interactions in molecular systems with the GW approximation
di: Alvertis, Antonios M., et al.
Pubblicazione: (2024)

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

The tilted-plane structure of the energy of finite quantum systems
di: Burgess, Andrew C., et al.
Pubblicazione: (2023)

Modeling the dynamics of quantum systems coupled to large dimensional baths using effective energy states
di: Attal, Loïse, et al.
Pubblicazione: (2023)

Impact of dipole self-energy on cavity-induced nonadiabatic dynamics
di: Fábri, Csaba, et al.
Pubblicazione: (2024)

Fully analytic G$_0$W$_0$ nuclear gradients
di: Tölle, Johannes
Pubblicazione: (2024)

Accurate quantum Monte Carlo forces for machine-learned force fields: Ethanol as a benchmark
di: Slootman, Emiel, et al.
Pubblicazione: (2024)

Propensity of water self-ions at air(oil)-water interfaces revealed by deep potential molecular dynamics with enhanced sampling
di: Zhang, Pengchao, et al.
Pubblicazione: (2024)

MPSDynamics.jl: Tensor network simulations for finite-temperature (non-Markovian) open quantum system dynamics
di: Lacroix, Thibaut, et al.
Pubblicazione: (2024)

How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?
di: Zope, Rajendra R., et al.
Pubblicazione: (2024)

Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazine
di: Bi, Rui-Hao, et al.
Pubblicazione: (2026)

Semi-Local Exchange-Correlation Approximations in Density Functional Theory
di: Tran, Fabien, et al.
Pubblicazione: (2026)

Assessing many-body methods on the potential energy surface of the (H$_2$)$_2$ hydrogen dimer
di: Contant, Damian, et al.
Pubblicazione: (2024)

Periodic implementation of the random phase approximation with numerical atomic orbitals and dual reciprocal space grids
di: Spadetto, Edoardo, et al.
Pubblicazione: (2025)

Sampling the reciprocal Coulomb potential in finite and anisotropic cells
di: Schäfer, Tobias, et al.
Pubblicazione: (2023)

Kinetic energy density functional based on electron distribution on the energy coordinate to describe covalent bond
di: Takahashi, Hideaki
Pubblicazione: (2025)

Atomic Ionization: sd energy imbalance and Perdew-Zunger self-interaction correction energy penalty in 3d atoms
di: Maniar, Rohan, et al.
Pubblicazione: (2024)

The dawn of alchemical free-energy methods in biomolecular simulations
di: Macuglia, Daniele, et al.
Pubblicazione: (2025)

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

Reduction of finite-size effects for second-order Møller-Plesset perturbation theory with singularity subtraction
di: Quiton, Stephen Jon, et al.
Pubblicazione: (2026)

Polynomial propagators for classical molecular dynamics
di: Kondov, Ivan
Pubblicazione: (2023)

Optimized auxiliary functions for robust mitigation of finite-size errors in periodic hybrid density functional theory
di: Quiton, Stephen Jon, et al.
Pubblicazione: (2025)

HamLib: A library of Hamiltonians for benchmarking quantum algorithms and hardware
di: Sawaya, Nicolas PD, et al.
Pubblicazione: (2023)

MADWAVE3: a quantum time dependent wave packet code for nonadiabatic state-to-state reaction dynamics of triatomic systems
di: Roncero, Octavio, et al.
Pubblicazione: (2024)

Variance-reduced random batch Langevin dynamics
di: Xu, Zhenli, et al.
Pubblicazione: (2024)

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

Deriving effective electrode-ion interactions from free-energy profiles at electrochemical interfaces
di: Roncoroni, Fabrice, et al.
Pubblicazione: (2025)

On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature
di: Begušić, Tomislav, et al.
Pubblicazione: (2020)

iMapD: intrinsic Map Dynamics exploration for uncharted effective free energy landscapes
di: Chiavazzo, Eliodoro, et al.
Pubblicazione: (2016)

Does the total energy difference method for modelling core level photoemission fail for bigger molecules?
di: Berholts, Marta, et al.
Pubblicazione: (2026)

Time evolution of natural orbitals in ab initio molecular dynamics
di: Santamaría, Alejandro Rivero, et al.
Pubblicazione: (2023)

Analyzing Common Electronic Structure Theory Algorithms for Distributed Quantum Computing
di: Jones, Grier M., et al.
Pubblicazione: (2025)

Ab initio relativistic treatment of the intercombination $a^3Π-X^1Σ^+$ Cameron system of the CO molecule
di: Mosyagin, Nikolai S., et al.
Pubblicazione: (2020)