Related papers: Nonuniqueness in spin-density-functional theory on…
In spin-density-functional theory (SDFT) for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well…
When can we map a classical density profile to an external potential? In equilibrium, without time dependence, the one-body density is known to specify the external potential that is applied to the many-body system. This mapping from a…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional Density Functional Theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…
We present a first-principles approach to describe magnetic and superconducting systems and the phenomena of competition between these electronic effects. We develop a density functional theory: SpinSCDFT, by extending the Hohenberg-Kohn…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
We present a new approach based on the static density functional theory (DFT) to describe paramagentic MnO, which is a representative paramagnetic Mott insulator. We appended the spin noncollinearity and the canonical ensemble to the…
A rigorous formulation of time-dependent current density functional theory (TDCDFT) on a lattice is presented. The density-to-potential mapping and the ${\cal V}$-representability problems are reduced to a solution of a certain nonlinear…
A time-dependent density functional theory (TDDFT) for a quantum many-body system on a lattice is formulated rigorously. We prove the uniqueness of the density-to-potential mapping and demonstrate that a given density is $v$-representable…
The two-dimensional spin-gap system ${\rm SrCu_2(BO_3)_2}$ shows unique physical properties due to the low-dimensionality character and the strong quantum fluctuations. Experimentally, 1/8-, 1/4-, and 1/3-plateaus have been observed in the…
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…
We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT) as implemented in the ONETEP code. In traditional LS-DFT…
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…
Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven…
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
The spin density wave (SDW) state of the uniform electron gas is investigated in the exact exchange approximation of noncollinear spin density functional theory (DFT). Unlike in Hartree-Fock theory, where the uniform paramagnetic state of…
Energy gaps are crucial aspects of the electronic structure of finite and extended systems. Whereas much is known about how to define and calculate charge gaps in density-functional theory (DFT), and about the relation between these gaps…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…