Related papers: Density-Functional Perturbation Theory with Numeri…
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…
We present a novel method for calculating the fundamental gap. To this end, reduced-density-matrix-functional theory is generalized to fractional particle number. For each fixed particle number, $M$, the total energy is minimized with…
We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…
A functional theory based on single-particle occupation numbers is developed for pairing. This functional, that generalizes the BCS approach, directly incorporates corrections due to particle number conservation. The functional is…
We present two methods of calculating the spatial entanglement of an interacting electron system within the framework of density-functional theory. These methods are tested on the model system of Hooke's atom for which the spatial…
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…
Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Asymmetric nuclear matter is investigated in the low density region below the nuclear saturation density. Microscopic calculations based on the Dirac Brueckner Hartree-Fock (DBHF) approach with realistic nucleon-nucleon potentials are used…
Paper contains description of the fields nonlinear modes successive quantization scheme. It is shown that the path integrals for absorption part of amplitudes are defined on the Dirac ($\d$-like) functional measure. This permits arbitrary…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
An expansion method for perturbation of the zero temperature grand canonical density matrix is introduced. The method achieves quadratically convergent recursions that yield the response of the zero temperature density matrix upon variation…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
A variational Perturbation theory based on the functional integral approach is formulated for many-particle systems. Using the variational action obtained through Jensen-Peierls' inequality, a perturbative expansion scheme for the…
A wide class of boundary problems in quantum mechanics is discussed by using path integrals. This includes motion in half-spaces, radial boxes, rings, and moving boundaries. As a preparation the formalism for the incorporation of…
The perturbative theory of the nucleation kinetics is analyzed. A new improvement is suggested and compared with numerical calculations.
The current status of the application of covariant density functional theory to the description of actinides and superheavy nuclei is reviewed. The achievements and open problems are discussed.
Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find…
The results of systematic calculations of isospin-symmetry-breaking corrections to superallowed beta-decays based on the self-consistent isospin- and angular-momentum-projected nuclear density functional theory (DFT) are reviewed with an…
The density functional theory is extended to account for self-bound systems. To this end the Hohenberg-Kohn theorem is formulated for the intrinsic density and a Kohn-Sham like procedure for an $N$--body system is derived using the…