Obtaining accurate ground and low-lying excited states of electronic systems is crucial in a multitude of important applications. One ab initio method for solving the Schrödinger equation that scales favorably for large systems is variational quantum …
In the context of inhomogeneous one-dimensional finite systems, recent numerical advances [Phys. Rev. B 103, 125155 (2021)] allow us to compute the exact coupling-constant dependent exchange-correlation kernel within linear response time-dependent …
The exact exchange-correlation (xc) kernel fxc(x,x',w) of linear response time-dependent density functional theory is computed over a wide range of frequencies for three canonical one-dimensional finite systems. Methods used to ensure the numerical …
We present a simple geometrical “fluidic” approximation to the nonadiabatic part of the Kohn-Sham potential, vks, of time-dependent density-functional theory (DFT). This part of vks is often crucial, but most practical functionals utilize an …
For two prototype systems, we calculate the exact exchange-correlation kernels fxc(x,x',w) of time-dependent density functional theory. fxc, the key quantity for optical absorption spectra of electronic systems, is normally subject to uncontrolled …
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced a set of …
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We introduce an …