Related papers: Absence of Dynamical Steps in the Exact Correlatio…
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal functional of the density, through a local hybrid functional.…
The exchange-correlation potentials stemming from the local-density approximation and several generalized-gradient approximations are known to have incorrect asymptotic decay. This failure is independent of the dimensionality, but so far…
We study model one-dimensional chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electrons (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite…
We consider large deviations of the dynamical activity in the East model. We bias this system to larger than average activity and investigate the structure that emerges. To best characterise this structure, we exploit the fact that there…
Density function theory is the workhorse of modern electronic structure theory. However, its accuracy in practical calculations is limited by the choice of the exchange-correlation potential. In this respect, two-dimensional materials pose…
The role of the discontinuity of the exchange-correlation potential of density functional theory is studied in the context of electron transport and shown to be intimately related to Coulomb blockade. By following the time evolution of an…
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…
The exact ground-state exchange-correlation functional of Kohn-Sham density functional theory yields the exact transmission through an Anderson junction at zero bias and temperature. The exact impurity charge susceptibility is used to…
The discerning behavior of living systems relies on accurate interactions selected from the lot of molecular collisions occurring in the cell. To ensure the reliability of interactions, binding partners are classically envisioned as finely…
We present a local density approximation (LDA) for one-dimensional (1D) systems interacting via the soft-Coulomb interaction based on quantum Monte-Carlo calculations. Results for the ground-state energies and ionization potentials of…
The dynamics of rapid brittle cracks is commonly studied in the framework of linear elastic fracture mechanics where nonlinearities are neglected. However, recent experimental and theoretical work demonstrated explicitly the importance of…
We study a zero-range process with system-size dependent jump rates, which is known to exhibit a discontinuous condensation transition. Metastable homogeneous phases and condensed phases coexist in extended phase regions around the…
Warm dense matter (WDM)---an extreme state with high temperatures and densities that occurs e.g. in astrophysical objects---constitutes one of the most active fields in plasma physics and materials science. These conditions can be realized…
In a recent Letter, Dornheim et al. [PRL 125, 085001 (2020)] have investigated the nonlinear density response of the uniform electron gas in the warm dense matter regime. More specifically, they have studied the cubic response function at…
Dynamical matching occurs in a variety of important organic chemical reactions. It is observed to be a result of a potential energy surface (PES) having specific geometric features. In particular, a region of relative flatness where…
We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under…
This study applies response theory to investigate electron charge dynamics, with a particular focus on charge separation. We analytically assess the strengths and limitations of linear and quadratic response theories in describing charge…
In this perspective article, we discuss the scenario of dynamically emergent correlation (DEC) arising in classical and quantum noninteracting systems when they are subjected to a common fluctuating stochastic environment. The key property…
A new model with a new Hamiltonian is offered as the means for studying properties of a system of strongly correlated electrons. Consideration of the simplest possible situation, namely a system on non-interacting electrons in a two-leg…
Density scaling has a rich history in density functional theory, providing exact conditions for use in the construction of ever more accurate approximations to the unknown exchange-correlation functional. We define a conjugate potential…