相关论文: ${\it Ab \: initio}$ density-functional studies of…
We have investigated interlayer interactions in the bilayer PtTe$_{2}$ system, which influence the electronic energy bands near the Fermi levels. Our diffusion Monte Carlo (DMC) calculations for the high-symmetry bilayer stackings (AA, AB,…
In this work, we use density functional theory (DFT) to investigate the structural and electronic properties of B$_7$Y$_2$ clusters -- boron frameworks doped with two yttrium atoms. Our results show that the most stable configuration adopts…
The structures of the ground and excited states of 12Be were studied with antisymmetrized molecular dynamics. The ground state was found to be a state with a developed 2-alpha core with two neutrons occupying the intruder orbits. The energy…
We propose a local real-space formulation for orbital-free DFT with density dependent kinetic energy functionals and a unified variational framework for computing the configurational forces associated with geometry optimization of both…
The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…
Searches for low-energy tetrahedral polymorphs of carbon and silicon have been performed using density functional theory computations and the ab initio random structure searching (AIRSS) ap- proach. Several of the hypothetical phases…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
The structural and vibrational properties of metal-organic interfaces have been examined by means of infrared (IR) absorption spectroscopy and density functional theory (DFT) with an approach accounting for long-range dispersive…
The density functional theory (DFT) is the most versatile electronic structure method used in quantum chemical calculations, and is increasingly applied in astrochemical research. This mini-review provides an overview of the applications of…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…
Nuclear structure models built from phenomenological mean fields, the effective nucleon-nucleon interactions (or Lagrangians), and the realistic bare nucleon-nucleon interactions are reviewed. The success of covariant density functional…
The adsorption profiles and electronic structures of Pt$_n$ (n = 1--4) clusters on stoichiometric, reduced and reconstructed rutile TiO$_2$(110) surfaces were systematically studied using on site d-d Coulomb interaction corrected hybrid…
The lowest-energy structure, distribution of isomers, and their molecular properties depend significantly on the geometry and temperature. The total energy computations under DFT methodology are typically carried out at zero temperature;…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…
Structural and electronic properties of ternary clusters AlkTilNim, where k, l, and m are integers and k + l + m = 4 are investigated. These clusters are generated and studied by performing a two-stage density functional theory (DFT)…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the…
State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on account of the risk of `variational collapse' down to the…
Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an…