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20142025
most citedHighly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials

30 citations

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4 papers · 1 filter

cond-mat.mtrl-sci2025★ 3 cited

Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures

Aurélie Champagne, Olugbenga Adeniran, Jonah B. Haber +3

van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most…

cond-mat.mtrl-sci2025★ 10 cited

The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces

Francisca Sagredo, María Camarasa-Gómez, Francesco Ricci +3

Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally-tun…

cond-mat.mtrl-sci2024★ 30 cited

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials

Penghua Ying, Wenjiang Zhou, Lucas Svensson +10

Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity and reliance o…

cond-mat.mtrl-sci2014★ 2 cited

Determination of flow stress and the critical strain for the onset of dynamic recrystallization using a sine function

Soheil Solhjoo

A new model has been developed to estimate the flow stress under hot deformation conditions up to the peak of the stress-strain curves. The model is constructed on the basis of the…