相关论文: Density functional description of long-range elect…
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…
We present a semilocal exchange-correlation energy functional for noncollinear spin density functional theory based on short-range expansions of the spin-resolved exchange hole and the two-body density matrix. Our functional is explicitly…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
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…
Two-dimensional moire superlattices have recently emerged as a fertile ground for creating novel electronic phases of matter with unprecedented control. Despite intensive efforts, theoretical investigation of correlated moire systems has…
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…
Over the years, several schemes have been proposed to describe multireference systems with Kohn-Sham Density Functional Theory. Problematic is the combination of two aspects: the Kohn-Sham reference wavefunction is usually taken to be a…
The ground-state properties of superfluid nuclear systems with ^1S_0 pairing are studied within a local energy-density functional (LEDF) approach. A new form of the LEDF is proposed with a volume part which fits the Friedman- Pandharipande…
The lattice fluid model of the system with short range and long range Coulomb interactions is suggested. In the framework of the collective variables method, the screening of the Coulomb interactions in the bulk is considered. It is shown…
Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Here, we present an empirical approach to simultaneously optimize semi-local exchange and non-local…
The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation)…
We derive exact density functionals for systems of hard rods with first-neighbor interactions of arbitrary shape but limited range on a one-dimensional lattice. The size of all rods is the same integer unit of the lattice constant. The…
In the full quantum theory, the energy of a many-body quantum system with a given one-body density is described by the Levy-Lieb functional. It is exact, but very complicated to compute. For practical computations, it is useful to introduce…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
Accurate prediction of electron transport coefficients is crucial for understanding warm dense matter. Utilizing the density functional theory (DFT) with the Kubo-Greenwood formula is widely used to evaluate the electrical and thermal…
A large panel of old and recently proposed exchange-correlation functionals belonging to rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a dispersion correction term) for the calculation of the…