An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley

Năm xuất bản1990

Nguồn học thuậtThe Journal of Chemical Physics

Định danhDOI 10.1063/1.458452

TRÍCH DẪN ĐỀ XUẤTAPA 7

B. Delley (1990). An all-electron numerical method for solving the local density functional for polyatomic molecules. The Journal of Chemical Physics, 92(1), 508-517. https://doi.org/10.1063/1.458452

Thông tin thư mục

Nguồn/Tạp chí: The Journal of Chemical Physics
Tập: 92
Số: 1
Trang: 508-517
Nhà xuất bản: American Institute of Physics
DOI: 10.1063/1.458452 ↗

Từ khóa

Eigenvalues and eigenvectors; Ritz method; Basis (linear algebra); Polyatomic ion; Numerical analysis; Density functional theory; Limit (mathematics); Quadratic equation; Algebraic number; Molecule; Applied mathematics; Mathematics; Computational chemistry; Physics; Quantum mechanics; Mathematical analysis; Chemistry; Boundary value problem