相关论文: Particle-Number Projection and the Density Functio…

Despite the advances in the development of numerical methods analytical approaches still play the key role on the way towards a deeper understanding of many-particle systems. In this regards, diagonalization schemes for Hamiltonians…

The key problem of statistical physics standing over one hundred years is how to exactly calculate the partition function (or free energy) of many-body interaction systems, which severely hinders application of the theory for realistic…

Isospin symmetry of atomic nuclei is explicitly broken by the charge-dependent interactions, primarily the Coulomb force. Within the nuclear density functional theory, isospin is also broken spontaneously. We propose a projection scheme…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

In the present work, we start from a minimal Hamiltonian for Fermi systems where the s-wave scattering is the only low energy constant at play. Many-Body Perturbative approach that is usually valid at rather low density is first discussed.…

We explore a variety of unsolved problems in density functional theory, where mathematicians might prove useful. We give the background and context of the different problems, and why progress toward resolving them would help those doing…

We provide a derivation for the particle number densities on phase space for scalar and fermionic fields in terms of Wigner functions. Our expressions satisfy the desired properties: for bosons the particle number is positive, for fermions…

Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…

The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually performed by computing variations of orbitals, which involve…

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…

An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…

Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed in ref. [D. Lacroix and G. Hupin, arXiv:1003.2860] are carefully analyzed. Properties of quasi-particle states projected onto good…

We describe the representation of arbitrary density operators in terms of expectation values of simple projection operators. Two representations are presented which yield non--recursive schemes for experimentally determining the density…

We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with…

The density of states for a particle moving in a random potential with a Gaussian correlator is calculated exactly using the functional integral technique. It is achieved by expressing the functional degrees of freedom in terms of the…

In current simulations of fission, the number of protons and neutrons in a given fission fragment is almost always obtained by integrating the total density of particles in the sector of space that contains the fragment. Because of the…

At present there are two vastly different ab initio approaches to the description of the the many-body dynamics: the Density Functional Theory (DFT) and the functional integral (path integral) approaches. On one hand, if implemented…

We review some of the basic mathematical results about density functional theory.