:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Wang, Xiaoming, Yan, Yanfa
Format:	Preprint
Published:	2026
Subjects:	Materials Science
Online Access:	https://arxiv.org/abs/2604.05450
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

$\textit{Ab initio}$ electron-phonon coupling theory of elastic helium atom scattering
by: Méndez, Cristóbal, et al.
Published: (2024)

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

\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
by: Xu, Junqing, et al.
Published: (2025)

$\textit{Ab initio}$ dynamical mean-field theory with natural orbitals renormalization group impurity solver: Formalism and applications
by: Wang, Jia-Ming, et al.
Published: (2024)

Optical Activity of Solids from First Principles
by: Wang, Xiaoming, et al.
Published: (2022)

Pressure and strain effects on the $\textit{ab initio}$ $GW$ electronic structure of La$_3$Ni$_2$O$_7$
by: de Vaulx, Jean-Baptiste, et al.
Published: (2025)

Ab initio study of exciton insulator phase: Emergent $\textit{p}$-wave spin textures from spontaneous excitonic condensation
by: Zhang, Fang, et al.
Published: (2025)

Chiral electrons and spin selectivity at chiral-achiral interfaces
by: Wang, Xiaoming, et al.
Published: (2023)

$\textit{Ab initio}$ correlated calculations without finite basis-set error: Numerically precise all-electron RPA correlation energies for diatomic molecules
by: Peng, Hao, et al.
Published: (2024)

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

Band gap renormalization, carrier mobility, and transport in Mg$_{2}$Si and Ca$_{2}$Si: \textit{Ab initio} scattering and Boltzmann transport equation study
by: Solet, Vinod Kumar, et al.
Published: (2025)

Many-body \textit{ab initio} study of quasiparticles, optical excitations, and excitonic properties in LiZnAs and ScAgC for photovoltaic applications
by: Solet, Vinod Kumar, et al.
Published: (2025)

Neural Network-Guided Symbolic Regression for Interpretable Descriptor Discovery in Perovskite Catalysts
by: Xian, Yeming, et al.
Published: (2025)

Low-scaling \textit{GW} calculations of quasi-particle energies for extended systems within the numerical atomic orbital framework
by: Zhang, Min-Ye, et al.
Published: (2026)

Assessing the atomic moment picture of spin dynamics: the perspective of \textit{ab initio} magnon wavefunction
by: Lin, Yihao, et al.
Published: (2024)

Continuous crossover between insulating ferroelectrics and the polar metals: \textit{Ab initio} calculation of structural phase transitions of Li$B$O$_3$ ($B$ = Ta, W, Re, Os)
by: Masuki, Ryota, et al.
Published: (2024)

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

Active-Learning Inspired $\textit{Ab Initio}$ Theory-Experiment Loop Approach for Management of Material Defects: Application to Superconducting Qubits
by: Chaudhari, Sarvesh, et al.
Published: (2025)

Intrinsic (non)-Gilbert damping in magnetic insulators calculated from a minimal model and \textit{ab initio} spin Hamiltonians
by: Shumilin, Andrei, et al.
Published: (2026)

Effect of hydrostatic pressure and alloying on thermoelectric properties of van der Waals solid KMgSb: An \textit{ab-initio} study
by: Chaudhary, Vikrant, et al.
Published: (2023)

Enhancing Stability, Magnetic Anisotropy, and Coercivity of $τ$-L$1_0$ MnAl: Machine Learning, $\textit{Ab Initio}$, and Micromagnetic Modeling
by: Bhandari, Churna, et al.
Published: (2024)

Designing new Zintl phases SrBaX (X = Si, Ge, Sn) for thermoelectric applications using \textit{ab initio} techniques
by: Gusain, Vivek, et al.
Published: (2025)

Exploring functionalized Zr$_2$N and Sc$_2$N MXenes as superconducting candidates with $\textit{ab initio}$ calculations
by: Tatan, Alpin N., et al.
Published: (2024)

Passive elasticity properties of $\textit{Octopus rubescens}$ arm
by: Halder, Udit, et al.
Published: (2023)

Crystalline electric field excitations in Weyl semimetal \textit{R}AlSi (\textit{R} = Ce, Pr and Nd)
by: Yang, Lin, et al.
Published: (2025)

Ab initio Phase Diagram of Ta2O5
by: Gong, Yan, et al.
Published: (2026)

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

Construction of optimized tight-binding models using \textit{ab initio} Hamiltonian: Application to monolayer $2H$-transition metal dichalcogenides
by: Kim, Sejoong
Published: (2024)

Tuning photostriction in (PbTiO$_{3}$)$_{n}$/(SrTiO$_{3}$)$_{m}$ superlattices via chemical composition: An $\textit{ab-initio}$ study
by: Dansou, Carmel, et al.
Published: (2024)

Ab initio modeling of superconducting alloys
by: Ferreira, Pedro N., et al.
Published: (2024)

Common sublattice-pure van Hove singularities in the kagome superconductors $\textit{A}$V$_{3}$Sb$_{5}$ ($\textit{A}$ = K, Rb, Cs)
by: Lan, Yujie, et al.
Published: (2026)

A Full Minimal Coupling GW-BSE Framework for Circular Dichroism in Solids: Applications to Chiral 2D Perovskites
by: Xu, Xian, et al.
Published: (2025)

Predicting BN analogue of 8-16-4 graphyne: \textit{In silico} insights into its structural, electronic, optical, and thermal transport properties
by: Félix, Isaac M., et al.
Published: (2024)

Resonant X-ray spectroscopies on Chromium $3\textit{d}$ orbitals in CrSBr
by: Porée, Victor, et al.
Published: (2025)

Ab initio elasticity at finite temperature and stress in ferroelectrics
by: Mathis, Mark A., et al.
Published: (2024)

Assessment of a GW-BSE approximation scheme on an asymmetric two-dimensional interacting electron system in a perpendicular magnetic field
by: Wu, Xiaoguang
Published: (2026)

Ab initio surface chemistry with chemical accuracy
by: Ye, Hong-Zhou, et al.
Published: (2023)

Exploring epitaxial structures for electrically pumped perovskite lasers: a study of CsPb(Br,I)$_3$ based on the \textit{ab initio} Bethe-Salpeter equation
by: Wierzbowska, Małgorzata, et al.
Published: (2024)

$\textit{In situ}$ time-resolved X-ray absorption spectroscopy of shock-loaded magnesiosiderite
by: Dwivedi, Anand Prashant, et al.
Published: (2025)

Angle-resolved photoemission spectroscopy with an $\textit{in situ}$ tunable magnetic field
by: Huang, Jianwei, et al.
Published: (2023)