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Peer-reviewedCC BY 4.0Journal of Chemical Theory and Computation

Bulk Boundary Condition for Semi-Infinite Surfaces in Density Functional Theory

  • Sayan Bhowmik1
  • Andrew J. Medford1
  • Phanish Suryanarayana1,2
  1. 1College of Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States
  2. 2College of Computing, Georgia Institute of Technology, Atlanta, Georgia 30332, United States
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Abstract

We present a bulk boundary condition formalism for semi-infinite surfaces in Kohn–Sham density functional theory. The approach exploits the nearsightedness of electronic interactions to confine the calculation to a localized surface region, where the electron density is evaluated via density matrix decay with bulk values of potential imposed in the interior, and the electrostatic potential is solved subject to bulk boundary conditions. We demonstrate the accuracy and efficiency of the formalism through representative calculations.

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Cite

BibTeXRIS
BibTeX
@article{bhowmik2026bulk,
  title = {{Bulk Boundary Condition for Semi-Infinite Surfaces in Density Functional Theory}},
  author = {Sayan Bhowmik and Andrew J. Medford and Phanish Suryanarayana},
  journal = {Journal of Chemical Theory and Computation},
  year = {2026},
  month = oct,
  doi = {10.1021/acs.jctc.6c01550},
  url = {https://doi.org/10.1021/acs.jctc.6c01550},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - Bulk Boundary Condition for Semi-Infinite Surfaces in Density Functional Theory
AU  - Sayan Bhowmik
AU  - Andrew J. Medford
AU  - Phanish Suryanarayana
PY  - 2026
DA  - 2026/10/16
JO  - Journal of Chemical Theory and Computation
DO  - 10.1021/acs.jctc.6c01550
UR  - https://doi.org/10.1021/acs.jctc.6c01550
AB  - We present a bulk boundary condition formalism for semi-infinite surfaces in Kohn–Sham density functional theory. The approach exploits the nearsightedness of electronic interactions to confine the calculation to a localized surface region, where the electron density is evaluated via density matrix decay with bulk values of potential imposed in the interior, and the electrostatic potential is solved subject to bulk boundary conditions. We demonstrate the accuracy and efficiency of the formalism through representative calculations.
SN  - 1549-9618
SN  - 1549-9626
ER  -