Image de couverture de livre

Sinc basis set for molecular orbitals calculation of cavity in 1D

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteur principal:	Yan, Xueyuan
Format:	Preprint
Publié:	2025
Sujets:	Chemical Physics Materials Science
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Gaussian basis sets for all-electron excited-state calculations of large molecules
par: Pasquier, Rémi, et autres
Publié: (2025)

Efficient absolute interface energy calculations for heterostructures: Synergy between localized basis sets and surface passivation techniques
par: Chandrasekharan, Sreejith Pallikkara, et autres
Publié: (2025)

Projected Augmented Waves (PAW) motivated mixed basis sets for small molecules
par: Goldstein, Garry
Publié: (2024)

Unraveling a cavity induced molecular polarization mechanism from collective vibrational strong coupling
par: Sidler, Dominik, et autres
Publié: (2023)

Efficient $GW$ band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
par: Pasquier, Rémi, et autres
Publié: (2025)

Tomographic identification of all molecular orbitals in a wide binding energy range
par: Haags, Anja, et autres
Publié: (2025)

Wannier function localisation using Bloch intrinsic atomic orbitals
par: Zhu, Andrew, et autres
Publié: (2024)

Machine-learning structural reconstructions for accelerated point defect calculations
par: Mosquera-Lois, Irea, et autres
Publié: (2024)

Crystal orbital overlap population based on all-electron ab initio simulation with numeric atom-centered orbitals and its application to chemical-bonding analysis in Li-intercalated layered materials
par: Takahara, Izumi, et autres
Publié: (2024)

Random phase approximation-based local natural orbital coupled cluster theory
par: Song, Ruiheng, et autres
Publié: (2025)

Current density functional framework for spin-orbit coupling: Extension to periodic systems
par: Franzke, Yannick J., et autres
Publié: (2024)

Phase transitions in KNbO3: symmetry analysis and first principles calculations
par: Evarestov, R. A., et autres
Publié: (2024)

Optimization of random phase approximation calculations for improved energies of molecules, solids, and surfaces
par: Yu, Neung-Kyung, et autres
Publié: (2026)

Nanoconfined superionic water is a molecular superionic
par: Coles, Samuel W., et autres
Publié: (2025)

From orbital analysis to active learning: an integrated strategy for the accelerated design of TADF emitters
par: Njafa, Jean-Pierre Tchapet, et autres
Publié: (2025)

Interaction of Polymer of Intrinsic Microporosity PIM-1 with explosive analytes at the molecular level: Combined experiment and computational modelling
par: Mohammed, Salam, et autres
Publié: (2025)

Time Dependent Density Functional Theory calculations of the optical properties of charge-transfer complexes
par: Ramanjanappa, Satwik, et autres
Publié: (2024)

Periodic implementation of the random phase approximation with numerical atomic orbitals and dual reciprocal space grids
par: Spadetto, Edoardo, et autres
Publié: (2025)

Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
par: Bi, Sheng, et autres
Publié: (2024)

The role of spin-orbit coupling and state-crossing topography in the non-radiative decay of Ir(III) complexes
par: Soriano-Diaz, Ivan, et autres
Publié: (2025)

Continuum model of strong light-matter coupling for molecular polaritons
par: Gunasekaran, Suman, et autres
Publié: (2023)

How accurate are simulations and experiments for the lattice energies of molecular crystals?
par: Della Pia, Flaviano, et autres
Publié: (2024)

Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation
par: Vijay, Sudarshan, et autres
Publié: (2025)

Solving multi-pole challenges in the GW100 benchmark enables precise low-scaling GW calculations
par: Schambeck, Mia, et autres
Publié: (2024)

Towards superior van der Waals density functionals for molecular crystals
par: Fedorov, Dmitry V., et autres
Publié: (2025)

Surface doping of rubrene single crystals by molecular electron donors and acceptors
par: Gatsios, Christos, et autres
Publié: (2024)

Efficient method for calculation of low-temperature phase boundaries
par: Svensson, Lucas, et autres
Publié: (2026)

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

Alloyed cementite (Fe-Ni-Cr)$_3$C: structure and hyperfine field from DFT calculations and experimental comparison
par: Dobysheva, Lyudmila V.
Publié: (2025)

Melting behavior of CaO at high temperature and pressure: a molecular dynamics study
par: Menescardi, Francesca, et autres
Publié: (2024)

XPS analysis of molecular contamination and sp2 amorphous carbon on oxidized (100) diamond
par: Vidrio, Ricardo, et autres
Publié: (2023)

Predicting electronic screening for fast Koopmans spectral functional calculations
par: Schubert, Yannick, et autres
Publié: (2024)

Resonant molecular transitions in second harmonic generation spectroscopy of Fe-octaethylporphyrin adsorbed on Cu(001)
par: Eschenlohr, A., 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)

Adsorption of molecular hydrogen on honeycomb ZnO monolayers: A quantum density-functional theory perspective
par: Martinez-Mesa, Aliezer, et autres
Publié: (2024)

doped: Python toolkit for robust and repeatable charged defect supercell calculations
par: Kavanagh, Seán R., et autres
Publié: (2024)

Coupling molecular spin qubits with 2D magnets for coherent magnon manipulation
par: Dey, Sourav, et autres
Publié: (2025)

Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study
par: Tsuchiya, Jun, et autres
Publié: (2023)

Raman relaxation in Yb(III) molecular qubits: non-trivial correlations between spin-phonon coupling and molecular structure
par: Sansone, Giacomo, et autres
Publié: (2026)

Efficient calculation of unbiased atomic forces in ab initio Variational Monte Carlo
par: Nakano, Kousuke, et autres
Publié: (2023)