Fig. 3: Scaling of the one-norm and number of unique, non-zero coefficients (NNZ) for diamond.
From: Quantum simulations of chemistry in first quantization with any basis set
Diamond is represented by an 8-atom unit cell a First quantization using DPWs. The two-body term contributes more to the one-norm. b First quantization using DPWs. Electron-electron interactions contribute more to the one-norm than the electron-nuclear or kinetic terms. c In first quantization, the scaling of the one-norm with respect to the number of basis functions, D, is more favorable than second quantization. The norm of PW approach of ref. 25 has the most favorable scaling but in the pre-asymptotic regime the first quantization DPWs norm of this work is lower. d The number of unique, non-zero coefficients scales as \({\mathcal{O}}({D}^{1.84})\) in the number of basis functions, D, for first quantization using DPWs and as \({\mathcal{O}}(D)\) for second quantization using DPWs.
