Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

Linear-scaling methods, or methods, have computational and memory requirements which
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …

Based on our earlier works [X. Zheng et al, Phys. Rev. B 75, 195127 (2007); JS Jin et al, J.
Chem. Phys. 128, 234703 (2008)], we propose a rigorous and numerically convenient …

In this paper we present a time-domain time-dependent density functional theory (TDDFT)
approach to calculate frequency-dependent polarizability and hyperpolarizabilities. In this …

Four different numerical algorithms suitable for a linear scaling implementation of time-
dependent Hartree–Fock and Kohn–Sham self-consistent field theories are examined. We …

To circumvent the cubic scaling and convergence difficulties encountered in the standard
top-down localization of the global canonical molecular orbitals (CMOs), a bottom-up …

A practical first-principles scheme for time-dependent transport through realistic systems at
finite temperature is established by the combination of time-dependent density functional …

We solve the time-dependent density functional theory equation by propagating the reduced
one-electron density matrix in real-time domain. The efficiency of several standard solvers …

A time-dependent (TD) formulation of equation-of-motion coupled-cluster (EOM-CC) theory
can provide excited-state information over an arbitrarily wide energy window with a reduced …

We present a comprehensive theoretical investigation on the dynamic electronic response of
a noninteracting quantum dot system to various forms of time-dependent voltage applied to …