Related papers: Time-Dependent Density Functional Theory with the …
Time-dependent orbital-free DFT is an efficient method for calculating the dynamic properties of large scale quantum systems due to the low computational cost compared to standard time-dependent DFT. We formalize this method by mapping the…
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different…
Density functional theory plus $U$ (DFT+$U$) is one of the most efficient first-principles methods to simulate the cold pressure properties of strongly-correlated materials. However, the applicability of DFT+$U$ at ultra-high pressure is…
In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different…
We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic orbital-free Density Functional Theory (OF-DFT) calculations. In particular, we rewrite the constrained minimization problem of OF-DFT as a…
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…
Ultra-reliable wireless communication links require the utilization of all diversity sources of a wireless communication channel. Hadani et al. propose a two dimensional discrete symplectic Fourier transform (DSFT) as orthogonal pre-coder…
We report a theoretical scheme that enables the calculation of maximally localized Wannier functions in the formalism of projector-augmented-waves (PAW) which also includes the ultrasoft-pseudopotential (USPP) approach. We give a…
We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a projector augmented-wave (PAW) formulation, for verification…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…
An adaptive algorithm for spectral proper orthogonal decomposition (SPOD) of mixed broadband-tonal turbulent flows is developed. Sharp peak resolution at tonal frequencies is achieved by locally minimizing the bias of the spectrum. Smooth…
We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory…
An optical translational projector (OTP) designed by transformation optics is applied to improve the energy transfer efficiency in a wireless energy transfer (WET) system. Numerical simulation results show our OTP can greatly enhance the…
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…
In this work we present a new basis set for electronic structures (Density Functional Theory (DFT)) calculations. This basis set extends Soler Williams Linearized Augmented Plane Wave (SLAPW) basis sets by allowing variable Muffin Tin (MT)…
Peak-to-average power ratio (PAPR) remains a major limitation of multicarrier modulation schemes such as orthogonal frequency-division multiplexing (OFDM), reducing power amplifier efficiency and limiting practical transmit power. In this…
The challenge for next-generation underwater optical wireless communication systems is to develop optical transceivers that can operate with low power consumption by maximizing the transmission capacity according to the transmission…
Multiscale Proper Orthogonal Decomposition (mPOD) decomposes fluid flows into energy-optimal modes within prescribed frequency bands by combining Proper Orthogonal Decomposition with a multiresolution analysis (MRA). In its classical…
Terahertz (THz) integrated sensing and communication (ISAC) is a promising interdisciplinary technology that realizes simultaneously transmitting Terabit-per-second (Tbps) and millimeter-level accurate environment or human activity sensing.…