Cover Image

Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Li, Jiachen, Jin, Yu, Yu, Jincheng, Yang, Weitao, Zhu, Tianyu
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics Materials Science Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Particle-Particle Random Phase Approximation for Predicting Correlated Excited States of Point Defects
by: Li, Jiachen, et al.
Published: (2024)

Accurate and Efficient Prediction of Double Excitation Energies Using the Particle-Particle Random Phase Approximation
by: Yu, Jincheng, et al.
Published: (2024)

LibppRPA: An Open-Source Library for Particle-Particle Random Phase Approximation
by: Yu, Jincheng, et al.
Published: (2025)

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

Interacting-bath dynamical embedding for capturing non-local electron correlation in solids
by: Li, Jiachen, et al.
Published: (2024)

Accurate Prediction of Core Level Binding Energies from Ground-State Density Functional Calculations: The Importance of Localization and Screening
by: Yu, Jincheng, et al.
Published: (2024)

The QUEST Database of Highly-Accurate Excitation Energies
by: Loos, Pierre-François, et al.
Published: (2025)

Unified Deep Learning Framework for Many-Body Quantum Chemistry via Green's Functions
by: Venturella, Christian, et al.
Published: (2024)

Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
by: Zhang, Boqin, et al.
Published: (2025)

Derivative Discontinuity in Many-Body Perturbation Theory and Chemical Potentials in Random Phase Approximation
by: Li, Jiachen, et al.
Published: (2026)

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

Quantifying Local Point-Group-Symmetry Order in Complex Particle Systems
by: Fijan, Domagoj, et al.
Published: (2025)

Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-Vacancy Center in Diamond
by: Kundu, Arpan, et al.
Published: (2024)

A Fast, Accurate, and Reactive Equivariant Foundation Potential
by: Ko, Tsz Wai, et al.
Published: (2025)

Low-Scaling Many-Body Green's Function Calculations for Molecular Systems via Interacting-Bath Dynamical Embedding Theory
by: Venturella, Christian, et al.
Published: (2026)

Energy Window Muffin Tin Orbitals (EWMTO) and Energy Window Linear Muffin Tin orbitals (EWLMTO) within the Atomic Sphere Approximation (ASA)
by: Goldstein, Garry
Published: (2024)

Global Impact and Balancing Act: Deciphering the Effect of Fluorination on B1s Binding Energies in Fluorinated $h$-BN Nanosheets
by: Xiao, Yang, et al.
Published: (2023)

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

Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
by: Williams, Jacob Z., et al.
Published: (2024)

Disentangling Cation-Polyanion Coupling in Solid Electrolytes: Which Anion Motion Dominates Cation Transport?
by: Li, Ke, et al.
Published: (2025)

Heterogeneity in Point Defect Distribution and Mobility in Solid Ion Conductors
by: Limon, Md Salman Rabbi, et al.
Published: (2023)

A Molecular Perspective of Exciton Condensation from Particle-hole Reduced Density Matrices
by: Torres, Lillian I. Payne, et al.
Published: (2024)

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

From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
by: O'Neill, Niamh, et al.
Published: (2026)

olLOSC: Unified and efficient density functional approximation to correct delocalization error in molecules and periodic materials
by: Fan, Yichen, et al.
Published: (2026)

Identifying Split Vacancy Defects with Machine-Learned Foundation Models and Electrostatics
by: Kavanagh, Seán R.
Published: (2024)

Modulation of Point Defect Properties Near Surfaces in Metal Halide Perovskites
by: Ahmad, Bilal, et al.
Published: (2024)

Ultrafast Heating Induced Suppression of $d$-band Dominance in the Electronic Excitation Spectrum of Cuprum
by: Moldabekov, Zhandos, et al.
Published: (2024)

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

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

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

Fast contracted Clebsch--Gordan tensor products for equivariant graph neural networks
by: Bochkarev, Anton, et al.
Published: (2026)

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

An Update to Isomers of Rydberg Excitations in Argon Clusters
by: Dhiman, Mukul, et al.
Published: (2024)

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

A Mountaineering Strategy to Excited States: Accurate Vertical Transition Energies and Benchmarks for Substituted Benzenes
by: Loos, Pierre-François, et al.
Published: (2024)

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

Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics
by: Spirande, Ekaterina, et al.
Published: (2025)

Spin Symmetry in Thermally-Assisted-Occupation Density Functional Theory
by: Wang, Yu-Yang, et al.
Published: (2024)

Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique
by: Nakano, Kousuke, et al.
Published: (2025)