Copertina

Ground-States for Metals from Converged Coupled Cluster Calculations

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autore principale:	Schäfer, Tobias
Natura:	Preprint
Pubblicazione:	2024
Soggetti:	Materials Science Chemical Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Exploring the Convergence and Properties of Intrinsic Bond Orbitals in Solids
di: Wöckinger, Benjamin, et al.
Pubblicazione: (2024)

Periodic Local Coupled-Cluster Theory for Insulators and Metals
di: Ye, Hong-Zhou, et al.
Pubblicazione: (2024)

Planar Structures of Medium-Sized Gold Clusters Become Ground States upon Ionization
di: Safa, Mohammad Ismaeil, et al.
Pubblicazione: (2026)

State-Specific Coupled-Cluster Methods for Excited States
di: Damour, Yann, et al.
Pubblicazione: (2024)

Machine Learned Potential for High-Throughput Phonon Calculations of Metal-Organic Frameworks
di: Elena, Alin Marin, et al.
Pubblicazione: (2024)

Boron Clusters for Metal-Free Water Splitting
di: Fujioka, Masaya, et al.
Pubblicazione: (2025)

Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
di: Shi, Benjamin X., et al.
Pubblicazione: (2023)

Adsorption and Vibrational Spectroscopy of CO on the Surface of MgO from Periodic Local Coupled-Cluster Theory
di: Ye, Hong-Zhou, et al.
Pubblicazione: (2023)

Unphysical Solutions in Coupled-Cluster-Based Random Phase Approximation and How to Avoid Them
di: Song, Ruiheng, et al.
Pubblicazione: (2025)

Super-Poissonian Squeezed Light in the Ground State of Strongly Coupled Light-matter Systems
di: Tasci, Cankut, et al.
Pubblicazione: (2025)

Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap prediction
di: Shin, Hyeondeok, et al.
Pubblicazione: (2024)

An accurate and efficient framework for modelling the surface chemistry of ionic materials
di: Shi, Benjamin X., et al.
Pubblicazione: (2024)

Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators
di: Fojt, Jakub, et al.
Pubblicazione: (2024)

Stochastic Cluster Expansion for Excited State Energies
di: Canestraight, Annabelle, et al.
Pubblicazione: (2026)

Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations
di: Mitoli, Davide, et al.
Pubblicazione: (2024)

Impacts of Hot Electron Diffusion, Electron-Phonon Coupling, and Surface Atoms on Metal Surface Dynamics Revealed by Reflection Ultrafast Electron Diffraction
di: He, Xing, et al.
Pubblicazione: (2024)

Non-Markovian Effects in Quantum Rate Calculations of Hydrogen Diffusion with Electronic Friction
di: Trenins, George, et al.
Pubblicazione: (2024)

First-principles Nonadiabatic Dynamics of Molecules at Metal Surfaces with Vibrationally Coupled Electron Transfer
di: Meng, Gang, et al.
Pubblicazione: (2024)

Exploiting the Variational Quantum Eigensolver for Determining Ground State Energy of Protocatechuic Acid
di: de Jesus, Gleydson Fernandes, et al.
Pubblicazione: (2024)

Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
di: O'Neill, Niamh, et al.
Pubblicazione: (2025)

Computational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal Dichalcogenides
di: Wang, Zihao, et al.
Pubblicazione: (2025)

Enhancing the Efficiency of Time-Dependent Density Functional Theory Calculations of Dynamic Response Properties
di: Moldabekov, Zhandos A., et al.
Pubblicazione: (2025)

Design of Amine-Functionalized Materials for Direct Air Capture Using Integrated High-Throughput Calculations and Machine Learning
di: Davis, Megan C., et al.
Pubblicazione: (2024)

The BOS-TMC Dataset: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States
di: Garrison, Aaron G., et al.
Pubblicazione: (2026)

Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model
di: Abidin, Azim Fitri Zainul, et al.
Pubblicazione: (2024)

Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations
di: Li, Jiachen, et al.
Pubblicazione: (2024)

Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
di: Wang, Yuanheng, et al.
Pubblicazione: (2024)

Understanding How Synthetic Impurities Affect Glyphosate Solubility and Crystal Growth Using Free Energy Calculations and Molecular Dynamics Simulations
di: Castro, Alejandro, et al.
Pubblicazione: (2025)

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

Combining the Maximum Overlap Method with Multiwavelets for Core-Ionisation Energy Calculations
di: Göllmann, Niklas, et al.
Pubblicazione: (2025)

Solid Solubility in Metallic Hydrogen
di: Seeyangnok, Jakkapat, et al.
Pubblicazione: (2024)

Energy-Specific Bethe-Salpeter Equation Implementation for Efficient Optical Spectrum Calculations
di: Hillenbrand, Christopher, et al.
Pubblicazione: (2024)

The Good, the Bad, and the Ugly of Atomistic Learning for "Clusters-to-Bulk" Generalization
di: Gawkowski, Mikołaj J., et al.
Pubblicazione: (2025)

Linear Scaling Calculation of Atomic Forces and Energies with Machine Learning Local Density Matrix
di: Xin, Zaizhou, et al.
Pubblicazione: (2025)

Hunting Structural Demons in Digital Reticular Chemistry: Lessons from Metal-Organic Frameworks
di: Chung, Yongchul G., et al.
Pubblicazione: (2026)

A Dynamic Coupling Model of Optical Conductivity in Mixed-Valence Systems
di: Wong, Kin Yip
Pubblicazione: (2024)

SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
di: Tian, Tian, et al.
Pubblicazione: (2024)

Real-Time Coupled Electron-Nuclear Dynamics of Chemical Bond Formation: Hydrogen Scattering from a Semiconductor Surface
di: Shi, Jialong, et al.
Pubblicazione: (2025)

Learning Radical Excited States from Sparse Data
di: Shen, Jingkun, et al.
Pubblicazione: (2024)

Noise Reduction of Stochastic Density Functional Theory for Metals
di: Vu, Jake P., et al.
Pubblicazione: (2024)