Related papers: One particle spectral function and analytic contin…
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…
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…
This paper deals with the asymptotic behavior and FEM error analysis of a class of strongly damped wave equations using a semidiscrete finite element method in spatial directions combined with a finite difference scheme in the time…
We describe a formulation of the density matrix embedding theory at finite temperature. We present a generalization of the ground-state bath orbital construction that embeds a mean-field finite-temperature density matrix up to a given order…
A method is presented for the analytical evaluation of the singular and near-singular integrals arising in the Boundary Element Method solution of the Helmholtz equation. An error analysis is presented for the numerical evaluation of such…
The LDA+DMFT approach merges conventional band structure theory in the local density approximation (LDA) with a state-of-the-art many-body technique, the dynamical mean-field theory (DMFT). This new computational scheme has recently become…
We used numerical simulations based on the finite element method (FEM) to calculate both the amplitude and phase information of the scattered electric field from random rough surfaces, which can be directly compared to ellipsometric…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
Screened spherical wave (SSW) of the Hankel function features the complete, minimal and short-ranged basis set, presenting a compact representation for electronic systems. In this work, we report the implementation of full-potential (FP)…
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
In this work we present a new method for basis set generation for electronic structure calculations of crystalline solids. This procedure is aimed at applications to Density Functional Theory (DFT). In this construction, Energy Window…
We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent…
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in…
Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…
A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissociation. Its 1RDM functional part, a pair density functional,…