Oct 2, 2022 · Abstract page for arXiv paper 2210.00442: Modified-operator method for the calculation of band diagrams of crystalline materials.

In solid state physics, electronic properties of crystalline materials are often inferred from the spectrum of periodic Schr\"odinger operators.

In solid state physics, electronic properties of crystalline materials are often inferred from the spectrum of periodic Schr\"odinger operators.

All issues : 1943 – Present. Modified-operator method for the calculation of band diagrams of crystalline materials. HTML articles powered by AMS MathViewer.

The code uses basic finite-difference derivatives, which imposes to fix the parameters above 200 and 2000 respectively, to avoid numerical artifacts. The ...

Paper describing the calculation of response properties in DFTK. Used for forward-diff derivatives, solve_ΩplusK_split and apply_χ0 functions.

Cancès, M. Hassan and L. Vidal. Modified-Operator Method for the Calculation of Band Diagrams of Crystalline Materials. Math. Comp. 93, 1203 (2024) ...

“Modified-Operator Method for the Calculation of Band Diagrams of Crystalline Materials” (slides). August 2022: GAMM 92nd annual meeting, session 26 on ...

Modified-operator method for the calculation of band diagrams of crystalline materials. E. Cancès, M. Hassan, and L. Vidal. Mathematics of Computation 93 ...

Modified-operator method for the calculation of band diagrams of crystalline materials ... Method for Electronic Structure Calculations: The Discrete ...