Related papers: Fermi orbital self-interaction corrected electroni…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
We present the MCSCF version of density functional theory. Two sets of equations, which correspond to the CI and orbital relaxation respectively, are derived. An important feature is that the correlation potential of DFT for CI wavefunction…
It is commonly believed that organic molecules are physisorbed on the ideal non-polar surfaces of wide band gap insulators with limited variation of the electronic properties of the adsorbate molecule. On the basis of first principles…
We present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping the description of the environment at a lower cost. We…
The Breit correction, the finite-light-speed correction for the Coulomb interaction of the electron-electron interaction in $ O \left( 1/ c^2 \right) $, is introduced to density functional theory (DFT) based on the non-relativistic…
We study a mixture of fermionic and bosonic cold atoms on a two-dimensional optical lattice, where the fermions are prepared in two hyperfine (isospin) states and the bosons have Bose-Einstein condensed (BEC). The coupling between the…
We suggest here the method of the mapping of DFT calculations on the multiorbital model in a following way: the parameters of the formulated multiorbital model should be determined from the requirement that the self-consistent charge and…
We study interaction effects on the orbital magnetism of diffusive mesoscopic quantum systems. By combining many-body perturbation theory with semiclassical techniques, we show that the interaction contribution to the ensemble averaged…
We demonstrate the experimental realization of impulsive alignment of carbonyl sulfide (OCS) molecules at the Low Density Matter Beamline (LDM) at the free-electron laser FERMI. OCS molecules in a molecular beam were impulsively aligned…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…
We use projector operators to correct the Kohn-Sham Hamiltonian of density functional theory (KS-DFT) so that the resulting mean-field scheme yields, in finite systems, virtual orbitals and energy gaps in better agreement with those…
Estimating the relative alignment between the frontier molecular orbitals that dominates the charge transport through single-molecule junctions represents a challenge for theory. This requires approaches beyond the widely employed framework…
Nonsymmorphic symmetries can give rise to Dirac semimetal (DSM) states. However, few studies have been conducted on DSMs in interacting systems. Here, we induce interacting DSM states in nonsymmorphic iridium oxides SrIrO$_3$, BaIrO$_3$ and…
In the Fuzzy Dark Matter (FDM) scenario, the dark matter is composed of an ultra-light scalar field with coherence length and wave interference on astrophysical scales. Scalar fields generically have quartic self-interactions that modify…
Ordered phases such as charge- and spin-density wave state accompany either full or partial gapping of Fermi surface (FS) leading a metal-insulator or metal-metal transition (MMT). However, there are examples of MMT without any signatures…
The configuration interaction (CI) is a versatile wavefunction theory for interacting fermions but it involves an extremely long CI series. Using a symmetric tensor decomposition (STD) method, we convert the CI series into a compact and…
Small system sizes are a well known source of error in DFT calculations, yet computational constraints frequently dictate the use of small supercells, often as small as 96 atoms in oxides and compound semiconductors. In ionic compounds,…
The band structure and the Fermi surface of the recently discovered superconductor (EMIM)$_x$FeSe are studied within the density functional theory in the generalized gradient approximation. We show that the bands near the Fermi level are…
The fuzzy-sphere regularisation is a powerful tool to study conformal field theories (CFT) in three spacetime dimensions. In this paper, we extend its scope to CFTs with local fermionic operators. We realise the free-Majorana-fermion CFT on…