Excited-State Forces with GW-BSE Through the Hellmann-Feynman Theorem.

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Tác giả: Marah Jamil Alrahamneh, Iogann Tolbatov, Paolo Umari

Ngôn ngữ: eng

Ký hiệu phân loại: 133.594 Types or schools of astrology originating in or associated with a

Thông tin xuất bản: Switzerland : International journal of molecular sciences , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 705817

We introduce a method for calculating the atomic forces of a molecular or extended system in an excited state described through the GW-BSE approach within the Tamm-Dancoff approximation. The derivative of the so-called excitonic Hamiltonian is obtained by finite differences and its application to the excited state is made possible through the use of suitable projectors. The scheme is implemented with the batch representation of the electron-hole amplitudes, allowing for avoiding sums over empty one-particle orbitals. The geometries of small excited molecules, namely, CO and CH
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