:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Zhang, Qi, Wan, Sicong, Wang, Lei
Format:	Preprint
Published:	2026
Subjects:	Materials Science Computational Physics
Online Access:	https://arxiv.org/abs/2603.09247
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

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

Regularized Perturbation Theory for Ab initio Solids
by: Chen, Meng-Fu, et al.
Published: (2025)

Ab initio Monte Carlo prediction of order-to-disorder transitions in multicomponent MXenes
by: Oyeniran, Noah, et al.
Published: (2026)

Ab initio Approach to Collective Excitations in Excitonic Insulators
by: Xuan, Fengyuan, et al.
Published: (2025)

Ionization/dissociation-driven first order phase transitions: on a new class of first order phase transitions
by: Norman, Genri, et al.
Published: (2025)

Ab initio framework for deciphering trade-off relationships in multi-component alloys
by: Moitzi, Franco, et al.
Published: (2023)

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

Ab initio study of pressure-induced phase transition, band gaps and X-ray photoemission valence band spectra of YVO$_4$
by: Werwiński, M., et al.
Published: (2025)

Version 2.0.0 -- SPARC: Simulation Package for Ab-initio Real-space Calculations
by: Zhang, Boqin, et al.
Published: (2023)

Quantum MASALA: Quantum MAterialS Ab initio eLectronic-structure pAckage
by: Soundararaj, Shri Hari, et al.
Published: (2023)

Ab initio thermodynamics of liquid and solid water
by: Cheng, Bingqing, et al.
Published: (2018)

Ab initio property characterisation of thousands of previously unknown 2D materials
by: Lyngby, Peder, et al.
Published: (2024)

Ab initio Static Exchange-Correlation Kernel across Jacob's Ladder without functional derivatives
by: Moldabekov, Zhandos A., et al.
Published: (2022)

Physics-Aware POD-Based Learning for Ab initio QEM-Galerkin Simulations of Periodic Nanostructures
by: Veresko, Martin, et al.
Published: (2025)

Ab initio study of flexoelectricity in MXene monolayers
by: Kumar, Shashikant, et al.
Published: (2025)

Ab initio Investigation of Thermal Transport in Insulators: Unveiling the Roles of Phonon Renormalization and Higher-Order Anharmonicity
by: Mandal, Soham, et al.
Published: (2024)

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

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

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

Ab initio calculation of the nonequilibrium adsorption energy
by: Lee, Juho, et al.
Published: (2024)

Exploring the Electronic and Mechanical Properties of TPDH-Nanotube: Insights from Ab initio and Classical Molecular Dynamics Simulations
by: Quispe, Juan Gomez, et al.
Published: (2024)

Ab-initio Simulations of Coherent Phonon-Induced Pumping of Carriers in Zirconium Pentatelluride
by: Jiang, Tao, et al.
Published: (2023)

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

How reproducible are first-principles simulations of liquid water?
by: ONeill, Niamh, et al.
Published: (2026)

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

Ab-initio calculation of magnetic exchange interactions using the spin-spiral method in VASP: Self-consistent versus magnetic force theorem approaches
by: Daglum, Umit Dogan, et al.
Published: (2025)

Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with $ab$ $initio$ accuracy
by: Gu, Qiangqiang, et al.
Published: (2023)

Ab initio study of strain-driven vacancy clustering in aluminum
by: Bhowmik, Sayan, et al.
Published: (2025)

Ab initio calculations of erbium crystal field splittings in oxide hosts
by: Limbu, Yogendra, et al.
Published: (2025)

Self-thermometry measurements of the adiabatic temperature change in first-order phase transition magnetocaloric materials
by: Bastos, Daniela O., et al.
Published: (2026)

Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in $\mathrm{L}1_0$ FeNi
by: Woodgate, Christopher D., et al.
Published: (2024)

Ab initio study on photocatalytic properties of PtSSe-WXY Janus heterostructures
by: Shastri, Shivprasad S., et al.
Published: (2025)

Ab initio study of saddle-point excitons in monolayer SnS2
by: Bastos, Vinicius Alves, et al.
Published: (2026)

Elastic properties of fluid mercury across the metal-nonmetal transition: Ab initio simulation study
by: Bryk, T., et al.
Published: (2025)

Quantum Anharmonic Effects in Hydrogen-Bond Symmetrization of High-Pressure Ice
by: Zhang, Qi, et al.
Published: (2025)

Ab-initio investigation of transition metal dichalcogenides for the hydrogenation of carbon dioxide to methanol
by: Balasubramanian, Avaneesh, et al.
Published: (2025)

Electrically driven first-order phase transition of a 2D ionic crystal at the electrode/electrolyte interface
by: Angiolari, Federica, et al.
Published: (2025)

Ab initio investigation of layered TMGeTe3 alloys for phase-change applications
by: Jiang, Yihui, et al.
Published: (2024)

Ab initio quantum many-body description of superconducting trends in the cuprates
by: Cui, Zhi-Hao, et al.
Published: (2023)

Ab initio and nuclear inelastic scattering studies of Fe$_3$Si/GaAs heterostructures
by: Sikora, O., et al.
Published: (2019)