Research paperComputational DFTOther ComputationalSemi-empirical Pseudopotential Method for Monolayer Transition Metal DichalcogenidesRaj Kumar Paudel, Chung-Yuan Ren, Yia-Chung ChangarXiv·2026·10.48550/arxiv.2506.11360·arXiv:2506.11360AbstractWe present a semi-empirical pseudopotential method for accurately computing the band structures and Bloch states of monolayer transition metal dichalcogenides (TMDCs), including MoS2, MoSe2, WS2, and WSe2. Our approach combines local and nonlocal pseudopotentials, carefully fitted to reproduce fully self-consistent density-functional theory results while using only a minimal set of empirical parameters. By expressing the total potential as a sum of a few separable components, we achieve both accuracy and computational efficiency. The transferability of the monolayer-fitted pseudopotentials is assessed through a direct application to bilayer TMDCs without additional refitting, where good agreement with self-consistent DFT band structures is obtained near the band edges. The resulting framework provides an efficient and flexible platform for band-structure and Bloch-state calculations in TMDC-based low-dimensional materials.Read more
Monolayer 2H-phase MoS₂ treated as a periodic DFT reference system for band-structure calculations.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialExpand
Monolayer 2H-phase MoSe₂ treated as a periodic DFT reference system for band-structure calculations.No measurements recordedSimulated Supercell DftMoSe₂Studied MaterialExpand
Monolayer 2H-phase WS₂ treated as a periodic DFT reference system for band-structure calculations.No measurements recordedSimulated Supercell DftWS₂Studied MaterialExpand
Monolayer 2H-phase WSe₂ treated as a periodic DFT reference system for band-structure calculations.No measurements recordedSimulated Supercell DftWSe₂Studied MaterialExpand
Bilayer MoS₂ used to assess transferability of monolayer-fitted semi-empirical pseudopotentials against self-consistent DFT band structures.No measurements recordedSimulatedMoS₂Studied MaterialExpand
Bilayer MoSe₂ used to assess transferability of monolayer-fitted semi-empirical pseudopotentials against self-consistent DFT band structures.No measurements recordedSimulatedMoSe₂Studied MaterialExpand
Bilayer WS₂ used to assess transferability of monolayer-fitted semi-empirical pseudopotentials against self-consistent DFT band structures.No measurements recordedSimulatedWS₂Studied MaterialExpand
Bilayer WSe₂ used to assess transferability of monolayer-fitted semi-empirical pseudopotentials against self-consistent DFT band structures.No measurements recordedSimulatedWSe₂Studied MaterialExpand
Research paperComputational DFTOther ComputationalSemi-empirical Pseudopotential Method for Monolayer Transition Metal DichalcogenidesRaj Kumar Paudel, Chung-Yuan Ren, Yia-Chung ChangarXiv·2026·10.48550/arxiv.2506.11360·arXiv:2506.11360AbstractWe present a semi-empirical pseudopotential method for accurately computing the band structures and Bloch states of monolayer transition metal dichalcogenides (TMDCs), including MoS2, MoSe2, WS2, and WSe2. Our approach combines local and nonlocal pseudopotentials, carefully fitted to reproduce fully self-consistent density-functional theory results while using only a minimal set of empirical parameters. By expressing the total potential as a sum of a few separable components, we achieve both accuracy and computational efficiency. The transferability of the monolayer-fitted pseudopotentials is assessed through a direct application to bilayer TMDCs without additional refitting, where good agreement with self-consistent DFT band structures is obtained near the band edges. The resulting framework provides an efficient and flexible platform for band-structure and Bloch-state calculations in TMDC-based low-dimensional materials.Read more
Monolayer 2H-phase MoS₂ treated as a periodic DFT reference system for band-structure calculations.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialExpand
Monolayer 2H-phase MoSe₂ treated as a periodic DFT reference system for band-structure calculations.No measurements recordedSimulated Supercell DftMoSe₂Studied MaterialExpand
Monolayer 2H-phase WS₂ treated as a periodic DFT reference system for band-structure calculations.No measurements recordedSimulated Supercell DftWS₂Studied MaterialExpand
Monolayer 2H-phase WSe₂ treated as a periodic DFT reference system for band-structure calculations.No measurements recordedSimulated Supercell DftWSe₂Studied MaterialExpand
Bilayer MoS₂ used to assess transferability of monolayer-fitted semi-empirical pseudopotentials against self-consistent DFT band structures.No measurements recordedSimulatedMoS₂Studied MaterialExpand
Bilayer MoSe₂ used to assess transferability of monolayer-fitted semi-empirical pseudopotentials against self-consistent DFT band structures.No measurements recordedSimulatedMoSe₂Studied MaterialExpand
Bilayer WS₂ used to assess transferability of monolayer-fitted semi-empirical pseudopotentials against self-consistent DFT band structures.No measurements recordedSimulatedWS₂Studied MaterialExpand
Bilayer WSe₂ used to assess transferability of monolayer-fitted semi-empirical pseudopotentials against self-consistent DFT band structures.No measurements recordedSimulatedWSe₂Studied MaterialExpand
Research paperComputational DFTOther ComputationalSemi-empirical Pseudopotential Method for Monolayer Transition Metal DichalcogenidesRaj Kumar Paudel, Chung-Yuan Ren, Yia-Chung ChangarXiv·2026·10.48550/arxiv.2506.11360·arXiv:2506.11360AbstractWe present a semi-empirical pseudopotential method for accurately computing the band structures and Bloch states of monolayer transition metal dichalcogenides (TMDCs), including MoS2, MoSe2, WS2, and WSe2. Our approach combines local and nonlocal pseudopotentials, carefully fitted to reproduce fully self-consistent density-functional theory results while using only a minimal set of empirical parameters. By expressing the total potential as a sum of a few separable components, we achieve both accuracy and computational efficiency. The transferability of the monolayer-fitted pseudopotentials is assessed through a direct application to bilayer TMDCs without additional refitting, where good agreement with self-consistent DFT band structures is obtained near the band edges. The resulting framework provides an efficient and flexible platform for band-structure and Bloch-state calculations in TMDC-based low-dimensional materials.Read more
Monolayer 2H-phase MoS₂ treated as a periodic DFT reference system for band-structure calculations.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialExpand
Monolayer 2H-phase MoSe₂ treated as a periodic DFT reference system for band-structure calculations.No measurements recordedSimulated Supercell DftMoSe₂Studied MaterialExpand
Monolayer 2H-phase WS₂ treated as a periodic DFT reference system for band-structure calculations.No measurements recordedSimulated Supercell DftWS₂Studied MaterialExpand
Monolayer 2H-phase WSe₂ treated as a periodic DFT reference system for band-structure calculations.No measurements recordedSimulated Supercell DftWSe₂Studied MaterialExpand
Bilayer MoS₂ used to assess transferability of monolayer-fitted semi-empirical pseudopotentials against self-consistent DFT band structures.No measurements recordedSimulatedMoS₂Studied MaterialExpand
Bilayer MoSe₂ used to assess transferability of monolayer-fitted semi-empirical pseudopotentials against self-consistent DFT band structures.No measurements recordedSimulatedMoSe₂Studied MaterialExpand
Bilayer WS₂ used to assess transferability of monolayer-fitted semi-empirical pseudopotentials against self-consistent DFT band structures.No measurements recordedSimulatedWS₂Studied MaterialExpand
Bilayer WSe₂ used to assess transferability of monolayer-fitted semi-empirical pseudopotentials against self-consistent DFT band structures.No measurements recordedSimulatedWSe₂Studied MaterialExpand
Research paperComputational DFTOther ComputationalSemi-empirical Pseudopotential Method for Monolayer Transition Metal DichalcogenidesRaj Kumar Paudel, Chung-Yuan Ren, Yia-Chung ChangarXiv·2026·10.48550/arxiv.2506.11360·arXiv:2506.11360AbstractWe present a semi-empirical pseudopotential method for accurately computing the band structures and Bloch states of monolayer transition metal dichalcogenides (TMDCs), including MoS2, MoSe2, WS2, and WSe2. Our approach combines local and nonlocal pseudopotentials, carefully fitted to reproduce fully self-consistent density-functional theory results while using only a minimal set of empirical parameters. By expressing the total potential as a sum of a few separable components, we achieve both accuracy and computational efficiency. The transferability of the monolayer-fitted pseudopotentials is assessed through a direct application to bilayer TMDCs without additional refitting, where good agreement with self-consistent DFT band structures is obtained near the band edges. The resulting framework provides an efficient and flexible platform for band-structure and Bloch-state calculations in TMDC-based low-dimensional materials.Read more
Monolayer 2H-phase MoS₂ treated as a periodic DFT reference system for band-structure calculations.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialExpand
Monolayer 2H-phase MoSe₂ treated as a periodic DFT reference system for band-structure calculations.No measurements recordedSimulated Supercell DftMoSe₂Studied MaterialExpand
Monolayer 2H-phase WS₂ treated as a periodic DFT reference system for band-structure calculations.No measurements recordedSimulated Supercell DftWS₂Studied MaterialExpand
Monolayer 2H-phase WSe₂ treated as a periodic DFT reference system for band-structure calculations.No measurements recordedSimulated Supercell DftWSe₂Studied MaterialExpand
Bilayer MoS₂ used to assess transferability of monolayer-fitted semi-empirical pseudopotentials against self-consistent DFT band structures.No measurements recordedSimulatedMoS₂Studied MaterialExpand
Bilayer MoSe₂ used to assess transferability of monolayer-fitted semi-empirical pseudopotentials against self-consistent DFT band structures.No measurements recordedSimulatedMoSe₂Studied MaterialExpand
Bilayer WS₂ used to assess transferability of monolayer-fitted semi-empirical pseudopotentials against self-consistent DFT band structures.No measurements recordedSimulatedWS₂Studied MaterialExpand
Bilayer WSe₂ used to assess transferability of monolayer-fitted semi-empirical pseudopotentials against self-consistent DFT band structures.No measurements recordedSimulatedWSe₂Studied MaterialExpand
