Copertina

Predicting and understanding diffusion lengths and lifetimes in solids via a many-body \textit{ab initio} method: The role of coupled dynamics

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autore principale:	Xu, Junqing
Natura:	Preprint
Pubblicazione:	2025
Soggetti:	Computational Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

\textit{Ab initio} studies of influence of periodic-direction electric fields on spin lifetime and spin diffusion length and the validation of an \textit{ab initio} matrix-drift-diffusion model
di: Xu, Junqing, et al.
Pubblicazione: (2025)

\textit{Ab initio} Wannier-representation-based calculations of photocurrent in semiconductors and metals
di: Xu, Junqing, et al.
Pubblicazione: (2024)

Neural network backflow for ab-initio solid calculations
di: Liu, An-Jun, et al.
Pubblicazione: (2026)

Tensor factorization in ab initio many-body calculations: Triaxially-deformed (B) MBPT calculations in large bases
di: Frosini, M., et al.
Pubblicazione: (2024)

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

Fermionic free energies from \textit{ab initio} path integral Monte Carlo simulations of fictitious identical particles
di: Dornheim, Tobias, et al.
Pubblicazione: (2025)

Quantum Density Mechanics: Accurate, purely density-based \textit{ab initio} implementation of many-electron quantum mechanics
di: Ellenbogen, James C.
Pubblicazione: (2024)

Accurate ab initio modeling of solid solution strengthening in high entropy alloys
di: Moitzi, Franco, et al.
Pubblicazione: (2022)

Equation of state of solid parahydrogen using ab initio two-body and three-body interaction potentials
di: Ibrahim, Alexander, et al.
Pubblicazione: (2025)

Projected gradient descent algorithm for $\textit{ab initio}$ crystal structure relaxation under a fixed unit cell volume
di: Hu, Yukuan, et al.
Pubblicazione: (2024)

Complex-valued K-means clustering of interpolative separable density fitting algorithm for large-scale hybrid functional enabled \textit{ab initio} molecular dynamics simulations within plane waves
di: Jiao, Shizhe, et al.
Pubblicazione: (2022)

Fast \textit{ab initio} design of high-entropy magnetic thin films
di: Bista, Dinesh, et al.
Pubblicazione: (2024)

Cost optimized ab initio tensor network state methods: industrial perspectives
di: Menczer, Andor, et al.
Pubblicazione: (2024)

Clifford augmented density matrix renormalization group for \textit{ab initio} quantum chemistry
di: Fu, Lizhong, et al.
Pubblicazione: (2025)

Chiral three-nucleon forces for the new local position-space two-nucleon potential in $\textit{ab initio}$ many-body calculations
di: Hu, Rongzhe, et al.
Pubblicazione: (2026)

Facilitating {\it ab initio} configurational sampling of multicomponent solids using an on-lattice neural network model and active learning
di: Kasamatsu, Shusuke, et al.
Pubblicazione: (2020)

Semiempirical $\textit{ab initio}$ modeling of bound states of deep defects in semiconductor quantum technologies
di: Chen, YunHeng, et al.
Pubblicazione: (2023)

Neural network backflow for ab-initio quantum chemistry
di: Liu, An-Jun, et al.
Pubblicazione: (2024)

Lattice vacancy migration barriers in Fe-Ni alloys, and why Ni atoms diffuse slowly: An ab initio study
di: Fisher, Adam M., et al.
Pubblicazione: (2025)

TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
di: Nakano, Kousuke, et al.
Pubblicazione: (2023)

Modeling the time-resolved Coulomb explosion imaging of halomethane photodissociation with \textit{ab initio} potential energy curves
di: Ding, Yijue
Pubblicazione: (2025)

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

High-pressure melting and elastic behavior of vanadium and niobium based on ab initio and machine learning molecular dynamics
di: Wang, Hao, et al.
Pubblicazione: (2025)

GPU acceleration of ab initio simulations of large-scale identical particles based on path integral molecular dynamics
di: Xiong, Yunuo
Pubblicazione: (2024)

From many-body ab initio to effective excitonic models: a versatile mapping approach including environmental embedding effects
di: Rodríguez-Mayorga, Mauricio, et al.
Pubblicazione: (2024)

Sulfur in diamond and its effect on the creation of nitrogen-vacancy defect from \textit{ab initio} simulations
di: Cherati, Nima Ghafari, et al.
Pubblicazione: (2024)

Mixed-precision ab initio tensor network state methods adapted for NVIDIA Blackwell technology via emulated FP64 arithmetic
di: Brower, Cole, et al.
Pubblicazione: (2025)

Automated atomistic simulations of dissociated dislocations with ab initio accuracy
di: Mismetti, Laura, et al.
Pubblicazione: (2023)

Path-integral Monte Carlo simulations of solid parahydrogen using two-body, three-body, and four-body ab initio interaction potential energy surfaces
di: Ibrahim, Alexander, et al.
Pubblicazione: (2025)

Performance of wave function and Green's functions based methods for non equilibrium many-body dynamics
di: Reeves, Cian C., et al.
Pubblicazione: (2024)

Bayesian perspectives for quantum states and application to ab initio quantum chemistry
di: Rath, Yannic, et al.
Pubblicazione: (2025)

Efficient optimization of neural network backflow for ab-initio quantum chemistry
di: Liu, An-Jun, et al.
Pubblicazione: (2025)

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

Accelerated free energy estimation in ab initio path integral Monte Carlo simulations
di: Svensson, Pontus, et al.
Pubblicazione: (2025)

General ab initio framework for chiral phonons induced by electronic order
di: Zhang, Shuai, et al.
Pubblicazione: (2025)

Understanding the wetting of transition metal dichalcogenides from an ab initio perspective
di: Li, Siheng, et al.
Pubblicazione: (2024)

Efficient calculation of unbiased atomic forces in ab initio Variational Monte Carlo
di: Nakano, Kousuke, et al.
Pubblicazione: (2023)

Finite-temperature, anharmonicity, and Duschinsky effects on the two-dimensional electronic spectra from ab initio thermo-field Gaussian wavepacket dynamics
di: Begušić, Tomislav, et al.
Pubblicazione: (2021)

Prediction of Nuclear Clock Transitions Frequency Difference between $^{229}$Th$^{3+}$ and $^{229}$Th$^{4+}$ via \textit{ab-initio} Self-Consistent Field Theory
di: Si, Ran, et al.
Pubblicazione: (2025)

Direct probing of the simulation complexity of open quantum many-body dynamics
di: Vilchez-Estevez, Lucia, et al.
Pubblicazione: (2025)