Related papers: N-representability and stationarity in time-depend…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
The stochastic theory of relativistic quantum mechanics presented here is modelled on the one that has been proposed previously and that was claimed to be a promising substitute to the orthodox theory in the non-relativistic domain. So it…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
We develop a self-consistent first-principle method based on the density functional theory. Physical quantities, such as the density of states, Fermi energy and electron density are obtained using a time-dependent random state method…
To advance the foundation of one-particle reduced density matrix functional theory (1RDMFT) we refine and relate some of its fundamental features and underlying concepts. We define by concise means the scope of a 1RDMFT, identify its…
The simplest nonlinear Schrodinger equation that contains the time derivative of the probability density is investigated. This equation has the same stationary solutions as its linear counterpart, and these solutions are the eigenstates of…
The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh--Ritz (RR) variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the…
We introduce a fractional Klein-Kramers equation which describes sub-ballistic superdiffusion in phase space in the presence of a space-dependent external force field. This equation defines the differential L{\'e}vy walk model whose…
Within the framework of time-dependent density-functional theory (TDDFT), we derive the dynamical linear response of LDA+U functional and benchmark it on NiO, a prototypical Mott insulator. Formulated using real-space Wannier functions, our…
We show the existence of invariant ergodic $\sigma$-additive probability measures with full support on $X$ for a class of linear operators $L: X \to X$, where $L$ is a weighted shift operator and $X$ either is the Banach space…
We prove that any given function can be smoothly approximated by functions lying in the kernel of a linear operator involving at least one fractional component. The setting in which we work is very general, since it takes into account…
We present the basic concepts and our recent developments in the density functional approaches with the Skyrme functionals for describing nuclear dynamics at low energy. The time-dependent density-functional theory (TDDFT) is utilized for…
In this chapter we first review the Levy-Lieb functional, which gives the lowest kinetic and interaction energy that can be reached with all possible quantum states having a given density. We discuss two possible convex generalizations of…
Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…
Fractional mechanics describes both conservative and non-conservative systems. The fractional variational principles gained importance in studying the fractional mechanics and several versions are proposed. In classical mechanics the…
In relativistic quantum field theory with local interactions, charge is locally conserved. This implies local conservation of probability for the Dirac and Klein-Gordon wavefunctions, as special cases; and then in turn for non-relativistic…
Functionals that explicitly depend on occupied, unoccupied, or fractionally-occupied orbitals are rigorously formalized using Clifford algebras, and a variational principle is established that facilitates orbital (and occupation)…
We develop a quantum field theory based on random nonHermitian actions, which upon quantization lead to stochastic nonlinear Schr\"{o}dinger dynamics for the state vector. In this framework, Lorentz and spacetime translation symmetries are…
We propose a form for the action of a relativistic particle subject to a positional force that is invariant under time reparametrization and therefore allows for a consistent Hamiltonian formulation of the dynamics. This approach can be…