Overestimation of melting temperatures calculated by first-principles molecular dynamics simulations
Fuente:
arXiv
Guardado en:
| Autores principales: | Shirai, Koun, Momida, Hiroyoshi, Sato, Kazunori, Hyun, Sangil |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
First-principles calculation of the entropy of liquids with a case study on sodium
por: Shirai, Koun, et al.
Publicado: (2024)
por: Shirai, Koun, et al.
Publicado: (2024)
Accelerating first-principles molecular-dynamics thermal conductivity calculations for complex systems
por: Wieser, Sandro, et al.
Publicado: (2025)
por: Wieser, Sandro, et al.
Publicado: (2025)
Stability of correlated insulating states in molecular conductors from first-principles calculation
por: Tsumuraya, Takao, et al.
Publicado: (2024)
por: Tsumuraya, Takao, et al.
Publicado: (2024)
Linear-scaling calculation of experimental observables for molecular augmented dynamics simulations
por: Zarrouk, Tigany, et al.
Publicado: (2025)
por: Zarrouk, Tigany, et al.
Publicado: (2025)
Impact of local structure on melt dynamics in Cu-Ti alloys: Insights from ab-initio molecular dynamics simulations
por: Kreuzer, Lucas P., et al.
Publicado: (2024)
por: Kreuzer, Lucas P., et al.
Publicado: (2024)
Stable partial dislocation complexes in GaN as charge carrier lifetime modifiers for terahertz device applications by molecular dynamics and first-principle simulations
por: Sarikov, Andrey, et al.
Publicado: (2025)
por: Sarikov, Andrey, et al.
Publicado: (2025)
Intrinsic breakdown strength: theoretical derivation and first-principles calculations
por: Liu, Shixu, et al.
Publicado: (2024)
por: Liu, Shixu, et al.
Publicado: (2024)
EPW-VASP interface for first-principles calculations of electron-phonon interactions
por: Radevych, Danylo, et al.
Publicado: (2025)
por: Radevych, Danylo, et al.
Publicado: (2025)
Efficient method for calculating magnon-phonon coupling from first principles
por: Fang, Wuzhang, et al.
Publicado: (2025)
por: Fang, Wuzhang, et al.
Publicado: (2025)
Interlayer and interfacial Dzyaloshinskii-Moriya interaction in magnetic trilayers: first-principles calculations
por: Matthies, Tim, et al.
Publicado: (2024)
por: Matthies, Tim, et al.
Publicado: (2024)
Theory of excitonic polarons: From models to first-principles calculations
por: Dai, Zhenbang, et al.
Publicado: (2024)
por: Dai, Zhenbang, et al.
Publicado: (2024)
Robustness of Floquet topological phase at room temperature: a first-principles dynamics study
por: Zhou, Ruiyi, et al.
Publicado: (2025)
por: Zhou, Ruiyi, et al.
Publicado: (2025)
Complex field-, temperature-, and angle-dependent Hall effects from intrinsic Fermi surface revealed by first-principles calculations
por: Zhang, ShengNan, et al.
Publicado: (2024)
por: Zhang, ShengNan, et al.
Publicado: (2024)
Surface phase diagram of CsSnI$_3$ from first-principles calculations
por: Li, Kejia, et al.
Publicado: (2024)
por: Li, Kejia, et al.
Publicado: (2024)
Electric polarization driven by non-collinear spin alignment investigated by first principles calculations
por: Mankovsky, Sergiy, et al.
Publicado: (2025)
por: Mankovsky, Sergiy, et al.
Publicado: (2025)
Atomistic simulations of thermodynamic properties of liquid gallium from first principles
por: Wu, Hongyu, et al.
Publicado: (2023)
por: Wu, Hongyu, et al.
Publicado: (2023)
Accurate and efficient protocols for high-throughput first-principles materials simulations
por: Nascimento, Gabriel de Miranda, et al.
Publicado: (2025)
por: Nascimento, Gabriel de Miranda, et al.
Publicado: (2025)
Wenzhou TE: a first-principles calculated thermoelectric materials database
por: Fang, Ying, et al.
Publicado: (2024)
por: Fang, Ying, et al.
Publicado: (2024)
Effective dynamic constants for nonequilibrium third-principles simulations
por: Pulzone, Mauro, et al.
Publicado: (2026)
por: Pulzone, Mauro, et al.
Publicado: (2026)
Thermodynamic modeling of binaries in Cr-Fe-Mo-Nb-Ni supported by first-principles calculations
por: Sun, Hui, et al.
Publicado: (2025)
por: Sun, Hui, et al.
Publicado: (2025)
Chiral phonons in sixfold chiral CrSi$_2$: Raman spectroscopy and first-principles calculations
por: Kusuno, Gakuto, et al.
Publicado: (2026)
por: Kusuno, Gakuto, et al.
Publicado: (2026)
Phase transitions in KNbO3: symmetry analysis and first principles calculations
por: Evarestov, R. A., et al.
Publicado: (2024)
por: Evarestov, R. A., et al.
Publicado: (2024)
Lattice dynamics of quasi-2D perovskites from first-principles
por: Chen, Emily Y., et al.
Publicado: (2024)
por: Chen, Emily Y., et al.
Publicado: (2024)
Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations
por: Ohnishi, Masato, et al.
Publicado: (2025)
por: Ohnishi, Masato, et al.
Publicado: (2025)
Systematic comparison of approximations and functionals in first-principle calculations of aluminum-based III-V ferroelectric nitrides
por: Tejerina, Alejandro Mercado, et al.
Publicado: (2026)
por: Tejerina, Alejandro Mercado, et al.
Publicado: (2026)
Planar penta-transition metal phosphide and arsenide as narrow-bandgap semiconductors from first principle calculations
por: Yuan, Jun-Hui, et al.
Publicado: (2018)
por: Yuan, Jun-Hui, et al.
Publicado: (2018)
Momentum- and frequency-resolved collective electronic excitations in solids: insights from spectroscopy and first-principles calculations
por: Leon, Dario A., et al.
Publicado: (2026)
por: Leon, Dario A., et al.
Publicado: (2026)
Revisiting nonequilibrium characterization of glass: History dependence in solids
por: Shirai, Koun
Publicado: (2024)
por: Shirai, Koun
Publicado: (2024)
Residual Entropy of Glasses and the Third Law Expression
por: Shirai, Koun
Publicado: (2022)
por: Shirai, Koun
Publicado: (2022)
Structural properties of amorphous Na$_3$OCl electrolyte by first-principles and machine learning molecular dynamics
por: Pham, T. -L., et al.
Publicado: (2024)
por: Pham, T. -L., et al.
Publicado: (2024)
How reproducible are first-principles simulations of liquid water?
por: ONeill, Niamh, et al.
Publicado: (2026)
por: ONeill, Niamh, et al.
Publicado: (2026)
Photogalvanic currents from first-principles real-time density-matrix dynamics
por: Yu, Junting, et al.
Publicado: (2026)
por: Yu, Junting, et al.
Publicado: (2026)
Orbital Hall effect in transition metals from first-principles scattering calculations
por: Rang, Max, et al.
Publicado: (2024)
por: Rang, Max, et al.
Publicado: (2024)
Study of the structural and electronic properties of semimetallic InBi: first-principles calculation of compound with peculiarities of the electronic structure
por: Pozhyvatenko, V. V.
Publicado: (2024)
por: Pozhyvatenko, V. V.
Publicado: (2024)
Determination of crystal structure and physical properties of Ru2Al5 intermetallic from first-principles calculations
por: Luo, Jing, et al.
Publicado: (2024)
por: Luo, Jing, et al.
Publicado: (2024)
Black brookite rich in oxygen vacancies as an active photocatalyst for CO2 conversion: experiments and first-principles calculations
por: Katai, Masae, et al.
Publicado: (2024)
por: Katai, Masae, et al.
Publicado: (2024)
Account of the self-interaction energy correction in the first principles calculation of the fundamental absorption edge spectrum of LiCl
por: Bunin, M. A., et al.
Publicado: (2025)
por: Bunin, M. A., et al.
Publicado: (2025)
Intrinsic and extrinsic anomalous transport properties in noncollinear antiferromagnetic Mn$_3$Sn from first-principle calculations
por: Yang, Xiuxian, et al.
Publicado: (2023)
por: Yang, Xiuxian, et al.
Publicado: (2023)
Fully characterized linear magnetoelectric response of 2D monolayers from high-throughput first-principles calculations
por: Mangeri, John, et al.
Publicado: (2025)
por: Mangeri, John, et al.
Publicado: (2025)
Two-dimensional ferromagnetic semiconductor Cr2XP: First-principles calculations and Monte Carlo simulations
por: Wei, Xiao-Ping, et al.
Publicado: (2024)
por: Wei, Xiao-Ping, et al.
Publicado: (2024)
Ejemplares similares
-
First-principles calculation of the entropy of liquids with a case study on sodium
por: Shirai, Koun, et al.
Publicado: (2024) -
Accelerating first-principles molecular-dynamics thermal conductivity calculations for complex systems
por: Wieser, Sandro, et al.
Publicado: (2025) -
Stability of correlated insulating states in molecular conductors from first-principles calculation
por: Tsumuraya, Takao, et al.
Publicado: (2024) -
Linear-scaling calculation of experimental observables for molecular augmented dynamics simulations
por: Zarrouk, Tigany, et al.
Publicado: (2025) -
Impact of local structure on melt dynamics in Cu-Ti alloys: Insights from ab-initio molecular dynamics simulations
por: Kreuzer, Lucas P., et al.
Publicado: (2024)