Accelerating first-principles molecular-dynamics thermal conductivity calculations for complex systems
Fuente:
arXiv
Saved in:
| Main Authors: | Wieser, Sandro, Cen, YuJie, Madsen, Georg K. H., Carrete, Jesús |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspective
by: Cen, Yu-Jie, et al.
Published: (2025)
by: Cen, Yu-Jie, et al.
Published: (2025)
Neural-network-enabled molecular dynamics study of HfO$_2$ phase transitions
by: Bichelmaier, Sebastian, et al.
Published: (2024)
by: Bichelmaier, Sebastian, et al.
Published: (2024)
Pulgon-tools: A toolkit for analysing and harnessing symmetries in quasi-1D systems
by: Cen, Yu-Jie, et al.
Published: (2026)
by: Cen, Yu-Jie, et al.
Published: (2026)
Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: The impact of point defects in MoS$_2$ and WS$_2$ monolayers
by: Mahendran, Srinivisan, et al.
Published: (2023)
by: Mahendran, Srinivisan, et al.
Published: (2023)
Electron-induced non-monotonic pressure dependence of the lattice thermal conductivity of θ-TaN
by: Kundu, Ashis, et al.
Published: (2023)
by: Kundu, Ashis, et al.
Published: (2023)
Dynamical Disorder in the Mesophase Ferroelectric HdabcoClO4: A Machine-Learned Force Field Study
by: Sødahl, Elin Dypvik, et al.
Published: (2024)
by: Sødahl, Elin Dypvik, et al.
Published: (2024)
Active learning potentials for first-principles phase diagrams using replica-exchange nested sampling
by: Unglert, Nico, et al.
Published: (2025)
by: Unglert, Nico, et al.
Published: (2025)
A neural-network-backed effective harmonic potential study of the ambient pressure phases of hafnia
by: Bichelmaier, Sebastian, et al.
Published: (2024)
by: Bichelmaier, Sebastian, et al.
Published: (2024)
Overestimation of melting temperatures calculated by first-principles molecular dynamics simulations
by: Shirai, Koun, et al.
Published: (2024)
by: Shirai, Koun, et al.
Published: (2024)
Indicators for phonon hydrodynamics from first principles predictions of thermal conductivity
by: Malviya, Nikhil, et al.
Published: (2026)
by: Malviya, Nikhil, et al.
Published: (2026)
Machine learned Force-Fields for an ab-initio Quality Description of Metal-Organic Frameworks
by: Wieser, Sandro, et al.
Published: (2023)
by: Wieser, Sandro, et al.
Published: (2023)
EPW-VASP interface for first-principles calculations of electron-phonon interactions
by: Radevych, Danylo, et al.
Published: (2025)
by: Radevych, Danylo, et al.
Published: (2025)
C-BerryTrans: A C++ code for first-principles calculation of Berry-curvature-driven anomalous Hall and Nernst conductivities
by: Pandey, Vivek, et al.
Published: (2025)
by: Pandey, Vivek, et al.
Published: (2025)
Exciton thermalization dynamics in monolayer MoS2: a first-principles Boltzmann equation study
by: Chan, Yang-hao, et al.
Published: (2024)
by: Chan, Yang-hao, et al.
Published: (2024)
Stability of correlated insulating states in molecular conductors from first-principles calculation
by: Tsumuraya, Takao, et al.
Published: (2024)
by: Tsumuraya, Takao, et al.
Published: (2024)
Approximations in first-principles volumetric thermal expansion determination
by: Rostami, Samare, et al.
Published: (2024)
by: Rostami, Samare, et al.
Published: (2024)
Stable partial dislocation complexes in GaN as charge carrier lifetime modifiers for terahertz device applications by molecular dynamics and first-principle simulations
by: Sarikov, Andrey, et al.
Published: (2025)
by: Sarikov, Andrey, et al.
Published: (2025)
Density dependence of thermal conductivity in nanoporous and amorphous carbon with machine-learned molecular dynamics
by: Wang, Yanzhou, et al.
Published: (2024)
by: Wang, Yanzhou, et al.
Published: (2024)
Intrinsic breakdown strength: theoretical derivation and first-principles calculations
by: Liu, Shixu, et al.
Published: (2024)
by: Liu, Shixu, et al.
Published: (2024)
Accelerating the discovery of low-energy structure configurations: a computational approach that integrates first-principles calculations, Monte Carlo sampling, and Machine Learning
by: Musa, Md Rajib Khan, et al.
Published: (2024)
by: Musa, Md Rajib Khan, et al.
Published: (2024)
Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
by: Shi, Benjamin X., et al.
Published: (2026)
by: Shi, Benjamin X., et al.
Published: (2026)
Structural, electronic, vibrational, optical, piezoelectric, thermal and thermoelectric properties of BCZT from first-principles calculations
by: Pradhan, Debidutta, et al.
Published: (2025)
by: Pradhan, Debidutta, et al.
Published: (2025)
C-BerryANC: A first-principle C++ code to calculate Berry Curvature dependent anomalous Nernst conductivity in any material
by: Pandey, Vivek, et al.
Published: (2025)
by: Pandey, Vivek, et al.
Published: (2025)
Thermal conductivity and thermal diffusivity of molten salts: insights from molecular dynamics simulations and fundamental bounds
by: Cockrell, C., et al.
Published: (2024)
by: Cockrell, C., et al.
Published: (2024)
Efficient method for calculating magnon-phonon coupling from first principles
by: Fang, Wuzhang, et al.
Published: (2025)
by: Fang, Wuzhang, et al.
Published: (2025)
Phase transitions in KNbO3: symmetry analysis and first principles calculations
by: Evarestov, R. A., et al.
Published: (2024)
by: Evarestov, R. A., et al.
Published: (2024)
Derivative learning of tensorial quantities -- Predicting finite temperature infrared spectra from first principles
by: Schmiedmayer, Bernhard, et al.
Published: (2024)
by: Schmiedmayer, Bernhard, et al.
Published: (2024)
Efficient first-principles approach to Gibbs free energy with thermal expansion
by: Hashimoto, Kota, et al.
Published: (2024)
by: Hashimoto, Kota, et al.
Published: (2024)
Interlayer and interfacial Dzyaloshinskii-Moriya interaction in magnetic trilayers: first-principles calculations
by: Matthies, Tim, et al.
Published: (2024)
by: Matthies, Tim, et al.
Published: (2024)
Theory of excitonic polarons: From models to first-principles calculations
by: Dai, Zhenbang, et al.
Published: (2024)
by: Dai, Zhenbang, et al.
Published: (2024)
First-principles calculations of electrical conductivities of edge-modified graphene nanoribbons: strain effect
by: Prabhakar, Sanjay, et al.
Published: (2026)
by: Prabhakar, Sanjay, et al.
Published: (2026)
Lattice thermal conductivity of 16 elemental metals from molecular dynamics simulations with a unified neuroevolution potential
by: Cao, Shuo, et al.
Published: (2025)
by: Cao, Shuo, et al.
Published: (2025)
Photogalvanic currents from first-principles real-time density-matrix dynamics
by: Yu, Junting, et al.
Published: (2026)
by: Yu, Junting, et al.
Published: (2026)
Electric polarization driven by non-collinear spin alignment investigated by first principles calculations
by: Mankovsky, Sergiy, et al.
Published: (2025)
by: Mankovsky, Sergiy, et al.
Published: (2025)
Surface phase diagram of CsSnI$_3$ from first-principles calculations
by: Li, Kejia, et al.
Published: (2024)
by: Li, Kejia, et al.
Published: (2024)
Wenzhou TE: a first-principles calculated thermoelectric materials database
by: Fang, Ying, et al.
Published: (2024)
by: Fang, Ying, et al.
Published: (2024)
Structural properties of amorphous Na$_3$OCl electrolyte by first-principles and machine learning molecular dynamics
by: Pham, T. -L., et al.
Published: (2024)
by: Pham, T. -L., et al.
Published: (2024)
Revisiting thermal transport in CuCl: First-principles calculations and machine learning force fields
by: Kundu, Ashis, et al.
Published: (2025)
by: Kundu, Ashis, et al.
Published: (2025)
Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations
by: Ohnishi, Masato, et al.
Published: (2025)
by: Ohnishi, Masato, et al.
Published: (2025)
Black brookite rich in oxygen vacancies as an active photocatalyst for CO2 conversion: experiments and first-principles calculations
by: Katai, Masae, et al.
Published: (2024)
by: Katai, Masae, et al.
Published: (2024)
Similar Items
-
Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspective
by: Cen, Yu-Jie, et al.
Published: (2025) -
Neural-network-enabled molecular dynamics study of HfO$_2$ phase transitions
by: Bichelmaier, Sebastian, et al.
Published: (2024) -
Pulgon-tools: A toolkit for analysing and harnessing symmetries in quasi-1D systems
by: Cen, Yu-Jie, et al.
Published: (2026) -
Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: The impact of point defects in MoS$_2$ and WS$_2$ monolayers
by: Mahendran, Srinivisan, et al.
Published: (2023) -
Electron-induced non-monotonic pressure dependence of the lattice thermal conductivity of θ-TaN
by: Kundu, Ashis, et al.
Published: (2023)