Efficient method for calculation of low-temperature phase boundaries
Fuente:
arXiv
Guardado en:
| Autores principales: | Svensson, Lucas, Sadigh, Babak, Wu, Christine, Erhart, Paul |
|---|---|
| Formato: | Preprint |
| Publicado: |
2026
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Optical line shapes of color centers in solids from classical autocorrelation functions
por: Linderälv, Christopher, et al.
Publicado: (2024)
por: Linderälv, Christopher, et al.
Publicado: (2024)
Competing adsorption of H and CO on Pd-alloy surfaces: Mechanistic insight into the mitigating effect of Cu on CO poisoning
por: Ekborg-Tanner, Pernilla, et al.
Publicado: (2026)
por: Ekborg-Tanner, Pernilla, et al.
Publicado: (2026)
Octahedral tilt-driven phase transitions in BaZrS$_3$ chalcogenide perovskite
por: Kayastha, Prakriti, et al.
Publicado: (2024)
por: Kayastha, Prakriti, et al.
Publicado: (2024)
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators
por: Fojt, Jakub, et al.
Publicado: (2024)
por: Fojt, Jakub, et al.
Publicado: (2024)
rhodent: A Python package for analyzing real-time TDDFT response
por: Fojt, Jakub, et al.
Publicado: (2025)
por: Fojt, Jakub, et al.
Publicado: (2025)
Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying
por: Fojt, Jakub, et al.
Publicado: (2023)
por: Fojt, Jakub, et al.
Publicado: (2023)
Diverse polymorphism in Ruddlesden-Popper chalcogenides
por: Kayastha, Prakriti, et al.
Publicado: (2025)
por: Kayastha, Prakriti, et al.
Publicado: (2025)
Efficient calculation of unbiased atomic forces in ab initio Variational Monte Carlo
por: Nakano, Kousuke, et al.
Publicado: (2023)
por: Nakano, Kousuke, et al.
Publicado: (2023)
TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
por: Nakano, Kousuke, et al.
Publicado: (2023)
por: Nakano, Kousuke, et al.
Publicado: (2023)
Model-free quantification of completeness, uncertainties, and outliers in atomistic machine learning using information theory
por: Schwalbe-Koda, Daniel, et al.
Publicado: (2024)
por: Schwalbe-Koda, Daniel, et al.
Publicado: (2024)
The stable behavior of low thermal conductivity in 1T-sandwich structure with different components
por: Zhou, E, et al.
Publicado: (2022)
por: Zhou, E, et al.
Publicado: (2022)
qNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulations
por: Fan, Zheyong, et al.
Publicado: (2026)
por: Fan, Zheyong, et al.
Publicado: (2026)
Predicting electronic screening for fast Koopmans spectral functional calculations
por: Schubert, Yannick, et al.
Publicado: (2024)
por: Schubert, Yannick, et al.
Publicado: (2024)
doped: Python toolkit for robust and repeatable charged defect supercell calculations
por: Kavanagh, Seán R., et al.
Publicado: (2024)
por: Kavanagh, Seán R., et al.
Publicado: (2024)
Efficient absolute interface energy calculations for heterostructures: Synergy between localized basis sets and surface passivation techniques
por: Chandrasekharan, Sreejith Pallikkara, et al.
Publicado: (2025)
por: Chandrasekharan, Sreejith Pallikkara, et al.
Publicado: (2025)
DeepH-pack: A general-purpose neural network package for deep-learning electronic structure calculations
por: Li, Yang, et al.
Publicado: (2026)
por: Li, Yang, et al.
Publicado: (2026)
Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra
por: Xu, Nan, et al.
Publicado: (2023)
por: Xu, Nan, et al.
Publicado: (2023)
Optimization of random phase approximation calculations for improved energies of molecules, solids, and surfaces
por: Yu, Neung-Kyung, et al.
Publicado: (2026)
por: Yu, Neung-Kyung, et al.
Publicado: (2026)
Solving multi-pole challenges in the GW100 benchmark enables precise low-scaling GW calculations
por: Schambeck, Mia, et al.
Publicado: (2024)
por: Schambeck, Mia, et al.
Publicado: (2024)
Formation of yttrium oxalate phase filled by carbon clusters on the surface of yttrium oxide films
por: Boukhvalov, D. W., et al.
Publicado: (2024)
por: Boukhvalov, D. W., et al.
Publicado: (2024)
GW space-time method: Energy band-gap of solid hydrogen
por: Azadi, Sam, et al.
Publicado: (2020)
por: Azadi, Sam, et al.
Publicado: (2020)
Low-Scaling algorithms for $GW$ and constrained random phase approximation using symmetry-adapted interpolative separable density fitting
por: Yeh, Chia-Nan, et al.
Publicado: (2024)
por: Yeh, Chia-Nan, et al.
Publicado: (2024)
Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations
por: Timmerman, Lucas R., et al.
Publicado: (2024)
por: Timmerman, Lucas R., et al.
Publicado: (2024)
Efficient real space formalism for hybrid density functionals
por: Jing, Xin, et al.
Publicado: (2024)
por: Jing, Xin, et al.
Publicado: (2024)
Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation
por: Vijay, Sudarshan, et al.
Publicado: (2025)
por: Vijay, Sudarshan, et al.
Publicado: (2025)
Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
por: Shi, Benjamin X., et al.
Publicado: (2026)
por: Shi, Benjamin X., et al.
Publicado: (2026)
Energy-Specific Bethe-Salpeter Equation Implementation for Efficient Optical Spectrum Calculations
por: Hillenbrand, Christopher, et al.
Publicado: (2024)
por: Hillenbrand, Christopher, et al.
Publicado: (2024)
Data-Efficient Construction of High-Fidelity Graph Deep Learning Interatomic Potentials
por: Ko, Tsz Wai, et al.
Publicado: (2024)
por: Ko, Tsz Wai, et al.
Publicado: (2024)
Stability of monodomain III-V crystals and antiphase boundaries over a Si monoatomic step
por: Gupta, D., et al.
Publicado: (2024)
por: Gupta, D., et al.
Publicado: (2024)
SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
por: Tian, Tian, et al.
Publicado: (2024)
por: Tian, Tian, et al.
Publicado: (2024)
Periodic implementation of the random phase approximation with numerical atomic orbitals and dual reciprocal space grids
por: Spadetto, Edoardo, et al.
Publicado: (2025)
por: Spadetto, Edoardo, et al.
Publicado: (2025)
Electrochemical Interfaces at Constant Potential: Data-Efficient Transfer Learning for Machine-Learning-Based Molecular Dynamics
por: Bianchi, Michele Giovanni, et al.
Publicado: (2025)
por: Bianchi, Michele Giovanni, et al.
Publicado: (2025)
Exact and model exchange-correlation potentials for open-shell systems
por: Kanungo, Bikash, et al.
Publicado: (2023)
por: Kanungo, Bikash, et al.
Publicado: (2023)
Pressure-Induced Structural and Dielectric Changes in Liquid Water at Room Temperature
por: Song, Yizhi, et al.
Publicado: (2025)
por: Song, Yizhi, et al.
Publicado: (2025)
Hamiltonian transformation for accurate and efficient band structure interpolation
por: Wu, Kai, et al.
Publicado: (2022)
por: Wu, Kai, et al.
Publicado: (2022)
Prediction of novel ordered phases in U-X (X= Zr, Sc, Ti, V, Cr, Y, Nb, Mo, Hf, Ta, W) binary alloys under high pressure
por: Pan, Xiao L., et al.
Publicado: (2024)
por: Pan, Xiao L., et al.
Publicado: (2024)
Optical absorption spectroscopy probes water wire and its ordering in a hydrogen-bond network
por: Tang, Fujie, et al.
Publicado: (2024)
por: Tang, Fujie, et al.
Publicado: (2024)
An Efficient scaled opposite-spin MP2 method for periodic systems
por: Haritan, Idan, et al.
Publicado: (2025)
por: Haritan, Idan, et al.
Publicado: (2025)
A Scalable Translationally Invariant Variational Theory of Ab Initio Polarons
por: Baumgarten, Moritz K. A., et al.
Publicado: (2026)
por: Baumgarten, Moritz K. A., et al.
Publicado: (2026)
Landscape of grain boundary migration in polycrystals
por: Hu, Jianfeng
Publicado: (2026)
por: Hu, Jianfeng
Publicado: (2026)
Ejemplares similares
-
Optical line shapes of color centers in solids from classical autocorrelation functions
por: Linderälv, Christopher, et al.
Publicado: (2024) -
Competing adsorption of H and CO on Pd-alloy surfaces: Mechanistic insight into the mitigating effect of Cu on CO poisoning
por: Ekborg-Tanner, Pernilla, et al.
Publicado: (2026) -
Octahedral tilt-driven phase transitions in BaZrS$_3$ chalcogenide perovskite
por: Kayastha, Prakriti, et al.
Publicado: (2024) -
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators
por: Fojt, Jakub, et al.
Publicado: (2024) -
rhodent: A Python package for analyzing real-time TDDFT response
por: Fojt, Jakub, et al.
Publicado: (2025)