Related papers: Open shells in reduced-density-matrix-functional t…
Accurate description of deformed atomic nuclei by the orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for the intricate quantum shell effects that are present in such…
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…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…
Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important…
Quantum critical chains are well described and understood by virtue of conformal field theory. Still the meaning of the real space entanglement spectrum -- the eigenvalues of the reduced density matrix -- of such systems remains in general…
We present a theoretical study of the impact of an electric field combined with a magnetic field on the rotational dynamics of open shell diatomic molecules. Within the rigid rotor approximation, we solve the time-independent Schr\"odinger…
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…
The rotating nuclei represent one of most interesting subjects for theoretical and experimental studies. They open a new dimension of nuclear landscape, namely, spin direction. Contrary to the majority of nuclear systems, their properties…
We reformulate the strong-interaction limit of electronic density functional theory in terms of a classical problem with a degenerate minimum. This allows us to clarify many aspects of this limit, and to write a general solution, which is…
The exact reduced density-matrix functional is derived from the Luttinger-Ward functional of the single-particle Green's function. Thereby, a formal link is provided between diagrammatic many-body approaches using Green's functions on the…
The non-collinear spin-spiral density wave of the uniform electron gas is studied in the framework of Reduced-Density-Matrix-Functional Theory. For the Hartree-Fock approximation, which can be obtained as a limiting case of…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
We investigate the structure of the one-body Reduced Density Matrix (1RDM) of three electron systems, i.e. doublet and quadruplet spin configurations, corresponding to the smallest interacting system with an open-shell ground state. To this…
The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted,…
An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
The group theory framework developed by Fukutome for a systematic analysis of the various broken symmetry types of Hartree-Fock solutions exhibiting spin structures is here extended to the general many body context using spinor-Green…
We numerically study imbalanced two component Fermi gases with attractive interactions in highly elongated harmonic traps. An accurate parametrization formula for the ground state energy is presented for a spin-polarized attractive…