Related papers: Levy-Lieb constrained-search formulation as a mini…
The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
We develop a method that relates the truncated cumulant-function of the fourth order with the L\'evian cumulant-function. This gives us explicit formulas for the L\'evy-parameters, which allow a real-time analysis of the state of a…
Hohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to the density. While decades of theoretical work have produced…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
Anions and radicals are important for many applications including environmental chemistry, semiconductors, and charge transfer, but are poorly described by the available approximate energy density functionals. Here we test an approximate…
Several important learning tasks can be formulated as minimizing an entropy-regularized objective over an appropriate space of probability distributions. Mean-field Langevin dynamics (MFLD) facilitate computation in this general context,…
Exact pieces of information on the adiabatic connection integrand $W_{\lambda}[\rho]$, which allows to evaluate the exchange-correlation energy of Kohn-Sham density functional theory, can be extracted from the leading terms in the strong…
We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…
The optimized effective potential method is formulated as a convex minimization problem. This formulation does not require assumptions about $v$-representability nor functional differentiability. The formulation provides a natural framework…
The functional method to derive the fractional Fokker-Planck equation for probability distribution from the Langevin equation with Levy stable noise is proposed. For the Cauchy stable noise we obtain the exact stationary probability density…
We prove the conjectured first order expansion of the Levy-Lieb functional in the semiclassical limit, arising from Density Functional Theory (DFT). This is accomplished by interpreting the problem as the singular perturbation of an Optimal…
We establish a novel characterisation of the law of the convex minorant of any L\'evy process. Our self-contained elementary proof is based on the analysis of piecewise linear convex functions and requires only very basic properties of…
We show that under well-defined conditions the Hohenberg-Kohn theorem (HKT) can be extended to the lowest-energy resonance of unbound systems. Using the Gel'fand Levitan theorem, the extended version of the HKT can also be applied to…
Some exact formulae of the expectation values and probability densities in a weak measurement for an operator ${\bf A}$ which satisfies the property ${\bf A}^{2}=1$ are derived. These formulae include all-order effects of the unitary…
Correlation functions of the composite field $T\bar{T}$ in the scaling Lee--Yang model are studied. Using the analytic expression for form factors of this operator recently proposed by Delfino and Niccoli \cite{DN}, we show numerically that…
We review various formulations of conductivity for one-particle Hamiltonians and relate them to the current-current correlation measure. We prove that the current-current correlation measure for random Schr\"odinger operators has a density…
A theory of systems with long-range correlations based on the consideration of binary N-step Markov chains is developed. In our model, the conditional probability that the i-th symbol in the chain equals zero (or unity) is a linear function…
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…