Accuracy of the diffusion quantum Monte Carlo method on dissociation curves of van der Waals systems with the single-Slater-Jastrow trial wavefunction.

 0 Người đánh giá. Xếp hạng trung bình 0

Tác giả: Zhiru Huang, Fan Wang, Xiaojun Zhou

Ngôn ngữ: eng

Ký hiệu phân loại: 271.6 *Passionists and Redemptorists

Thông tin xuất bản: England : Physical chemistry chemical physics : PCCP , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 168629

Non-covalent interactions, particularly van der Waals (vdW) interactions, are crucial in chemistry, physics, and life sciences. Accurate calculation of both the repulsive and attractive parts of vdW potentials is essential for a reliable description of dissociation curves in vdW systems. The diffuse quantum Monte Carlo (DMC) method is known to be able to calculate vdW interactions accurately at equilibrium distances. However, its performance on vdW interaction energies at non-equilibrium distances has not been investigated. In this work, dissociation curves for ten vdW interacting systems with dispersion interactions, dipole-induced dipole interactions and dipole-dipole interactions are calculated using the DMC and some low-level methods,
Tạo bộ sưu tập với mã QR

THƯ VIỆN - TRƯỜNG ĐẠI HỌC CÔNG NGHỆ TP.HCM

ĐT: (028) 36225755 | Email: tt.thuvien@hutech.edu.vn

Copyright @2024 THƯ VIỆN HUTECH