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Bulletin of the American Physical Society

Exponential Integrator Methods in Time-Dependent Density Functional Calculations

Kálmán Varga, Daniel Kidd, Cody Covington

Published Mar 5, 2018• 0 citations
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•Jun 19, 2018•0 citations
A linear-scaling first-principles quantum mechanical method is developed to evaluate the optical responses of large molecular systems. Instead of a many-body wave function, the equation of motion is solved for the reduced single-electron density matrix in the time domain. The locality of the reduced single-electron density matrix is utilized to ensure that computational time scales linearly with system size. The two-electron Coulomb integrals are evaluated with the fast multipole method, and the calculation of exchange-correlation quadratures utilizes the locality of an exchange-correlation functional and the integral prescreening technique. As an illustration, the resulting time-dependent density-functional theory is used to calculate the absorption spectra of polyacetylene oligomers and linear alkanes. The linear-scaling of computational time versus the system size is clearly demonstrated.
We introduce a new approach for calculating quantum time-correlation functions and time-dependent expectation values in many-body thermal systems; both electronically adiabatic and non-adiabatic cases can be treated. Our approach uses a path integral simulation to sample an initial thermal density matrix; subsequent evolution of this density matrix is equivalent to solution of the time-dependent Schrödinger equation, which we perform using a linear expansion of Gaussian wavepacket basis functions which evolve according to simple classical-like trajectories. Overall, this methodology represents a formally exact approach for calculating time-dependent quantum properties; by introducing approximations into both the imaginary-time and real-time propagations, this approach can be adapted for complex many-particle systems interacting through arbitrary potentials. We demonstrate this method for the spin Boson model, where we find good agreement with numerically exact calculations. We also discuss future directions of improvement for our approach with a view to improving accuracy and efficiency.
The exact solutions to the time-dependent Schrodinger equation for a harmonic oscillator with time-dependent mass and frequency were derived in a general form. The quantum mechanical propagator was calculated by the Feynman path integral method, while the wave function was derived from the spectral representation of the obtained propagator. It was shown that the propagator and the wave function depended on the s solution of a classical oscillator, in which the amplitude and phase satisfied the auxiliary equations. To demonstrate the derivation of the solution from our auxiliary equations, exponential and periodic functions of mass with constant frequency were imposed to evaluate the propagator and wave function for the Caldirola-Kanai and pulsating mass oscillators, respectively.