Related papers: Fast hybrid density-functional computations using …
We present an efficient method to mix well converged ab initio forces with simpler and faster ones in molecular dynamics. While the cheap forces are evaluated every time step, the converged ones correct the trajectory only every n time…
An efficient hybrid numerical method for multiple scattering calculations is proposed. We use the well established doubling--adding method to find the reflection function of the lowermost homogeneous slab comprising the atmosphere of our…
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
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 Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…
A fast full-wave simulation technique is presented for the analysis of large irregular planar arrays of identical 3-D metallic antennas. The solution method relies on the Macro Basis Functions (MBF) approach and an interpolatory technique…
General purpose graphical processing units (GPU's) offer high processing speeds for certain classes of highly parallelizable computations, such as matrix operations and Fourier transforms, that lie at the heart of first-principles…
The Wave Function Matching (WFM) technique has recently been developed for the calculation of electronic transport in quantum two-probe systems. In terms of efficiency it is comparable with the widely used Green's function approach. The WFM…
Currently, many ab initio codes are being prepared for exascale computing. A first and important step is to significantly improve the efficiency of existing implementations by devising better algorithms that can accomplish the same tasks…
As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…
This paper presents an extension of the recently introduced planewave density interpolation (PWDI) method to the electric field integral equation (EFIE) formulation of problems of scattering and radiation by perfect electric conducting…
The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has…
When a pulsed, few-cycle electromagnetic wave is focused by optics with f-number smaller than two, the frequency components it contains are focused to different regions of space, building up a complex electromagnetic field structure.…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
We present a theory that efficiently describes the quantum dynamics of an electronic excitation that is coupled to a continuous, highly structured phonon environment. Based on a stochastic approach to non-Markovian open quantum systems, we…
While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the…
We recently introduced an efficient methodology to perform density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) calculations and an extension to it we called "corrected" HF DFT (C(HF)-DFT). In this work, we take a further…
Accurate predictions of inclusive scattering cross sections in the linear response regime require efficient and controllable methods to calculate the spectral density in a strongly-correlated many-body system. In this work we reformulate…