Accurate and efficient simulation of photoemission spectroscopy via Kohn-Sham scattering states
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| _version_ | 1866910005907685376 |
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| author | Parusa, Gian Fragkos, Sotirios Beaulieu, Samuel Schüler, Michael |
| author_facet | Parusa, Gian Fragkos, Sotirios Beaulieu, Samuel Schüler, Michael |
| contents | We introduce an efficient first-principles framework for simulating angle-resolved photoemission spectroscopy (ARPES) based on the direct computation of photoelectron states as solutions of the Kohn-Sham equation with scattering boundary conditions. While the one-step theory of photoemission has a long and successful history, existing implementations are often tied to specialized electronic-structure formalisms. Our approach is formally equivalent to the Lippmann-Schwinger formulation, and it is directly compatible with standard plane-wave and real-space density functional theory codes, enabling seamless integration with advanced exchange-correlation functionals and modern electronic-structure workflows. By providing explicit photoelectron wave functions, the method allows for a transparent analysis of matrix-element effects, multiple scattering, and experimental geometry. We demonstrate the accuracy and predictive power of the framework through circular-dichroism ARPES simulations for monolayer graphene and bulk $2H$-WSe$_2$, achieving excellent agreement with experimental data over a wide photon-energy range. Our results establish a robust and accessible route toward quantitative ARPES modeling, opening the door to systematic studies of orbital textures, many-body effects, and nonequilibrium phenomena within widely used ab initio platforms. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_12490 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Accurate and efficient simulation of photoemission spectroscopy via Kohn-Sham scattering states Parusa, Gian Fragkos, Sotirios Beaulieu, Samuel Schüler, Michael Materials Science Mesoscale and Nanoscale Physics We introduce an efficient first-principles framework for simulating angle-resolved photoemission spectroscopy (ARPES) based on the direct computation of photoelectron states as solutions of the Kohn-Sham equation with scattering boundary conditions. While the one-step theory of photoemission has a long and successful history, existing implementations are often tied to specialized electronic-structure formalisms. Our approach is formally equivalent to the Lippmann-Schwinger formulation, and it is directly compatible with standard plane-wave and real-space density functional theory codes, enabling seamless integration with advanced exchange-correlation functionals and modern electronic-structure workflows. By providing explicit photoelectron wave functions, the method allows for a transparent analysis of matrix-element effects, multiple scattering, and experimental geometry. We demonstrate the accuracy and predictive power of the framework through circular-dichroism ARPES simulations for monolayer graphene and bulk $2H$-WSe$_2$, achieving excellent agreement with experimental data over a wide photon-energy range. Our results establish a robust and accessible route toward quantitative ARPES modeling, opening the door to systematic studies of orbital textures, many-body effects, and nonequilibrium phenomena within widely used ab initio platforms. |
| title | Accurate and efficient simulation of photoemission spectroscopy via Kohn-Sham scattering states |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2601.12490 |