Related papers: Double-hybrid density-functional theory with densi…
We present a systematic hierarchy of approximations for {\it local} exact-decoupling of four-component quantum chemical Hamiltonians based on the Dirac equation. Our ansatz reaches beyond the trivial local approximation that is based on a…
Finding a suitable density function is essential for density-based clustering algorithms such as DBSCAN and DPC. A naive density corresponding to the indicator function of a unit $d$-dimensional Euclidean ball is commonly used in these…
We present a versatile density functional approach (DFT) for calculating the depletion potential in general fluid mixtures. In contrast to brute force DFT, our approach requires only the equilibrium density profile of the small particles…
We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order M{\o}ller-Plesset (LMP2) perturbation theory, for…
In many data analyses, each measurement may come with a simple yes/no correction; for example, belonging to one of two populations or being contaminated or not. Ignoring such binary effects may bias the results, while accounting for them…
Density matrix embedding theory (DMET) formally requires the matching of density matrix blocks obtained from high-level and low-level theories, but this is sometimes not achievable in practical calculations. In such a case, the global band…
The adiabatic connection of density functional theory (DFT) for electronic systems is generalized here to negative values of the coupling strength $\alpha$ (with {\em attractive} electrons). In the extreme limit $\alpha\to-\infty$ a simple…
Using the diabatic formalism, which generalizes the adiabatic approximation in the Born-Oppenheimer formalism, we apply well-known Hamiltonian methods to calculate the effect of open di-meson thresholds that lie well below the mass of…
Asymptotic methods for hypothesis testing in high-dimensional data usually require the dimension of the observations to increase to infinity, often with an additional condition on its rate of increase compared to the sample size. On the…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Fewest-switches surface hopping (FSSH) has emerged as one of the leading methods for modeling the quantum dynamics of molecular systems. While its original formulation was limited to adiabatic populations, the growing interest in the…
Empirical fitting of parameters in approximate density functionals is common. Such fits conflate errors in the self-consistent density with errors in the energy functional, but density-corrected DFT (DC-DFT) separates these two. We…
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…
The thermodynamics of the inhomogeneous one-dimensional repulsive fermionic Hubbard model with parabolic confinement is studied by a density-functional theory approach, based on Mermin's generalization to finite temperatures. A…
A binary liquid near its consolute point exhibits critical fluctuations of the local composition; the diverging correlation length has always challenged simulations. The method of choice for the calculation of critical points in the phase…
The Reduced Density Matrix Functional Theory (RDMFT) is a remarkable tool for studying properties of ground states of strongly interacting quantum many body systems. As it gives access to the one-particle reduced density matrix of the…
The equivalence in one-electron quantum bath between the practical implementation of density matrix embedding theory (DMET) and the more recent Householder-transformed density matrix functional embedding theory has been shown previously in…
Shared-memory parallelization (SMP) strategies for density matrix renormalization group (DMRG) algorithms enable the treatment of complex systems in solid state physics. We present two different approaches by which parallelization of the…
We investigate the application of Hybrid Effective Field Theory (HEFT) -- which combines a Lagrangian bias expansion with subsequent particle dynamics from $N$-body simulations -- to the modeling of $k$-Nearest Neighbor Cumulative…