Buchumschlag

Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theory

Fuente: arXiv

Gespeichert in:

Bibliographische Detailangaben
1. Verfasser:	Tran, Lan Nguyen
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

Accurate prediction of inverted singlet-triplet excited states using self-consistent spin-opposite perturbation theory
von: Tran, Nhan Tri, et al.
Veröffentlicht: (2026)

Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: the importance of state-specific self-consistency
von: Tran, Nhan Tri, et al.
Veröffentlicht: (2024)

Note on a rigorous derivation of self-consistent double-hybrid functional theory via generalized Kohn-Sham theory and cumulant approximation
von: Tran, Lan Nguyen
Veröffentlicht: (2026)

An excitation matched local correlation approach to excited state specific perturbation theory
von: Clune, Rachel, et al.
Veröffentlicht: (2025)

Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory
von: Simons, Megan, et al.
Veröffentlicht: (2022)

Unitary coupled-cluster based self-consistent polarization propagator theory: a quadratic unitary coupled-cluster singles and doubles scheme
von: Liu, Junzi, et al.
Veröffentlicht: (2021)

Accurate determination of excitation energy: An equation-of-motion approach over a bi-exponential Coupled Cluster theory
von: Chakraborty, Anish, et al.
Veröffentlicht: (2023)

State-specific density functionals for excited states from ensembles
von: Gould, Tim, et al.
Veröffentlicht: (2024)

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

The influence of geometry and specific electronic and nuclear energy deposition on ion-stimulated desorption from thin self-supporting membranes
von: Holeňák, Radek, et al.
Veröffentlicht: (2024)

Determining minimum energy conical intersections by enveloping the seam: exploring ground and excited state intersections in coupled cluster theory
von: Angelico, Sara, et al.
Veröffentlicht: (2024)

Generalized coupled cluster theory for ground and excited state intersections
von: Rossi, Federico, et al.
Veröffentlicht: (2024)

Self-consistent approach to the dynamics of excitation energy transfer in multichromophoric systems
von: Janković, Veljko, et al.
Veröffentlicht: (2024)

Quantum resource reduction for quantum-centric supercomputing via correlated mean-field downfolding framework
von: Tran, Thien Ngoc, et al.
Veröffentlicht: (2026)

Assessing excited-state geometry optimization strategies for adiabatic photophysical energies
von: Bera, Amrita, et al.
Veröffentlicht: (2026)

Excited state-specific CASSCF theory for the torsion of ethylene
von: Saade, Sandra, et al.
Veröffentlicht: (2024)

Coupled-cluster theory for the ground state and for excitations
von: Grüneis, Andreas, et al.
Veröffentlicht: (2024)

Direct unconstrained optimization of excited states in density functional theory
von: Pham, Hanh D. M., et al.
Veröffentlicht: (2025)

Harnessing dressed time-dependent density functional theory for the non-perturbative regime: Electron dynamics with double excitations
von: Ray, Dhyey, et al.
Veröffentlicht: (2025)

Nonadiabatic excited-state dynamics and energy gradients in the framework of FMO-LC-TDDFTB
von: Einsele, Richard, et al.
Veröffentlicht: (2024)

Symmetry-based perturbation theory for electronic structure calculations
von: Nishimura, Hiromichi, et al.
Veröffentlicht: (2026)

Exciting DeePMD: Learning excited state energies, forces, and non-adiabatic couplings
von: Dupuy, Lucien, et al.
Veröffentlicht: (2024)

Ground and low-lying excited state potential energy surfaces of diiodomethane in four dimensions
von: Ding, Yijue
Veröffentlicht: (2025)

Simulation of the total energy of a triatomic silicon cluster in the first order of perturbation theory
von: Koshcheev, V. P., et al.
Veröffentlicht: (2025)

Exact static linear response of excited states from ensemble density functional theory
von: Dupuy, Lucien, et al.
Veröffentlicht: (2025)

A reduced cost equation of motion coupled cluster method for excited states based on state-specific natural orbitals: Theory, Implementation, Benchmark
von: Manna, Amrita, et al.
Veröffentlicht: (2025)

NeuralSCF: Neural network self-consistent fields for density functional theory
von: Song, Feitong, et al.
Veröffentlicht: (2024)

Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities
von: Dupuy, Lucien, et al.
Veröffentlicht: (2026)

Quantitative agreement between experiment and theory for Vibrational Circular Dichroism enhanced by electronically excited states
von: Sapova, Mariia, et al.
Veröffentlicht: (2025)

Extending orbital-optimized density functional theory to L-edge XPS and beyond: Spin-orbit coupling via non-orthogonal quasi-degenerate perturbation theory
von: Kang, Richard, et al.
Veröffentlicht: (2025)

Ensemble density functional theory of ground and excited energy levels
von: Fromager, Emmanuel
Veröffentlicht: (2024)

Local density approximation for excited states
von: Gould, Tim, et al.
Veröffentlicht: (2023)

Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
von: Bogo, Nicola, et al.
Veröffentlicht: (2024)

Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II. CASSCF
von: Grazioli, Laura, et al.
Veröffentlicht: (2026)

Configuration-interaction calculations with density-functional theory molecular orbitals for modeling valence- and core-excited states in molecules
von: Visentin, Giorgio, et al.
Veröffentlicht: (2025)

Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies
von: Fuglsbjerg, Juliane H., et al.
Veröffentlicht: (2024)

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

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

Analytic gradients for equation-of-motion coupled cluster with single, double, and perturbative triple excitations
von: Zhao, Tingting, et al.
Veröffentlicht: (2024)

Accurate extrapolation of MP2 correlation energies for small correlation-consistent core-valence basis sets
von: Fabiano, E., et al.
Veröffentlicht: (2025)