Related papers: Potential functionals versus density functionals
We present a metric-space approach to quantify the performance of density-functional approximations for interacting many-body systems and to explore the validity of the Hohenberg-Kohn-type theorem on fermionic lattices. This theorem…
We derive a new formulation to calculate the excess chemical potential of a fraction of $N_1$ particles interacting with $N_2$ particles of a different species. The excess chemical potential is calculated numerically from first principles…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
The extension of the density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the…
We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid…
Variations in distinct restricted spaces of wave functions generate distinct density functionals. In particular, angular momentum projected Slater determinants define a new density functional, compatible simultaneously with angular momentum…
We develop potential theory for $m$-subharmonic functions with respect to a Hermitian metric on a Hermitian manifold. First, we show that the complex Hessian operator is well-defined for bounded functions in this class. This allows to…
We use machine learning methods to approximate a classical density functional. As a study case, we choose the model problem of a Lennard Jones fluid in one dimension where there is no exact solution available and training data sets must be…
It is shown that, contrary to widely held beliefs, the potentials of spin-density-functional theory (SDFT) are not unique functionals of the spin densities. Explicit examples of distinct sets of potentials with the same ground-state…
A general formulation of the equilibrium state of a many-electron system in terms of a (mixed-state, ensemble) density matrix operator in the Fock space, based on the maximum entropy principle, is introduced. Various characteristic…
A thorough account is given of the derivation of uniform semiclassical approximations to the particle and kinetic energy densities of N noninteracting bounded fermions in one dimension. The employed methodology allows the inclusion of…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
A local hidden variable model with pseudo-functional density function restricted to a binary probability event space is demonstrated to be able to reproduce the quantum correlation in an Einstein Podolsky Rosen Bohm and Aharonov type of…
In a recent work, Bindini and De Pascale have introduced a regularization of $N$-particle symmetric probabilities which preserves their one-particle marginals. In this short note, we extend their construction to mixed quantum fermionic…
We use a semiclassical approximation to derive the partition function for an arbitrary potential in one-dimensional Quantum Statistical Mechanics, which we view as an example of finite temperature scalar Field Theory at a point. We rely on…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
Atomic-like systems in which electronic motion is two dimensional are now realizable as ``quantum dots''. In place of the attraction of a nucleus there is a confining potential, usually assumed to be quadratic. Additionally, a perpendicular…
Modern density functional approximations achieve moderate accuracy at low computational cost for many electronic structure calculations. Some background is given relating the gradient expansion of density functional theory to the WKB…
The recently proposed universal relations between the moments of the polydispersity distributions of a phase-separated weakly polydisperse system are analyzed in detail using the numerical results obtained by solving a simple density…
The one-body density matrix is derived within the Extended Thomas-Fermi approximation. This has been done starting from the Wigner-Kirkwood distribution function for a non-local single-particle potential. The links between this new approach…