A Modified Surface Hopping Method for Schrödinger Equation with Conical Crossings

doi:10.19596/j.cnki.1001-246x.7773

Abstract

Abstract: We present a modified surface hopping method for Schrödinger equation with conical crossings. At the crossing manifold, Landau-Zener formula gives probability that electrons hop to another energy level. Kammerer and Mehats raised a scheme with jump operators ensuring good energy conservation for transport of electrons in a graphene layer which is similar to the physics above. We employ these jump operators to improve a surface hopping method and obtain accurate numerical results.

Key words: Schrödinger equation, Liouville equation, surface hopping method

CLC Number:

O413.1

LI Xinchun. A Modified Surface Hopping Method for Schrödinger Equation with Conical Crossings[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(1): 113-126.

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