相关论文: Particle-Number Projection and the Density Functio…
The onset of condensation of hard spheres in a gravitational field is studied using density functional theory. In particular, we find that the local density approximation yields results identical to those obtained previously using the…
The problem considered here is the determination of the hamiltonian of a first quantized nonrelativistic particle by the help of some measurements of the location with a finite resolution. The resulting hamiltonian depends on the resolution…
We propose a general variational fermionic many-body wavefunction that generates an effective Hamiltonian in a quadratic form, which can then be exactly solved. The theory can be constructed within the density functional theory framework,…
In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…
Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…
Variational approaches are among the most powerful modern techniques to approximately solve quantum many-body problems. These encompass both variational states based on tensor or neural networks, and parameterized quantum circuits in…
We analyze the structure of the Fundamental Measure Theory for the free energy density functional of hard sphere mixtures. A comparative study of the different versions of the theory, and other density functional approaches, is done in…
Through introducing a notion of renormalization of particle-number density, a simple perturbation scheme of nonequilibrium quantum-field theory is proposed. In terms of the renormalized particle-distribution functions, which characterize…
We introduce a new computationally efficient and accurate classical density-functional theory for water and apply it to hydration of hard spheres and inert gas atoms. We find good agreement with molecular dynamics simulations for the…
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…
Recently there was a substantial progress in understanding of supersymmetric theories (in particular, their BPS spectrum) in space-times of different dimensions due to the exact computation of superconformal indices and partition functions…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
We construct a stationary density functional for the partition function from a chosen set of one (boson) line irreducible Feynman diagrams. The construction does not proceed by the inversion of a Legendre transform. It is formulated for…
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…
We prove that the Newton product of efficient polynomial projectors is still efficient. Various polynomial approximation theorems are established involving Newton product projectors on spaces of holomorphic functions on a neighborhood of a…
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…
With modern computers we can compute nuclear many-body wave functions with an astounding number of component, $ > 10^{10}$. But, aside from reproducing and/or predicting experiments, what do we learn from vectors with tens of billions of…
In recent years impressive progress has been made in the development of highly accurate energy density functionals, which allow to treat medium-heavy nuclei. In this approach one tries to describe not only the ground state but also the…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…