Related papers: Time-Dependent Density Functional Theory with the …
The so-called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U) has been implemented within the all-electron projector augmented-wave method (PAW), and then used to compute the insulating antiferromagnetic…
Quantifying materials' dynamical responses to external electromagnetic fields is central to understanding their physical properties. Here we present an implementation of the density functional perturbation theory for the computation of…
We aim to learn wavefunctions simulated by time-dependent density functional theory (TDDFT), which can be efficiently represented as linear combination coefficients of atomic orbitals. In real-time TDDFT, the electronic wavefunctions of a…
We present a mixed basis-set approach to obtain optical absorption spectra within a generalized Kohn-Sham time-dependent density functional theory framework. All occupied valence molecular orbitals (MOs) are expanded in a plane-wave (PW)…
We present a new full-potential method to solve the one-body problem, for example, in the local density approximation. The method uses the augmented plane waves (APWs) and the generalized muffin-tin orbitals (MTOs) together as basis sets to…
The Zak-transform-based Orthogonal Time Frequency Space (Zak-OTFS), offers a robust framework for high-mobility communications by simplifying the input-output (I/O) relation to a twisted convolution. While this structure theoretically…
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…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
This paper introduces a new two-dimensional modulation technique called Orthogonal Time Frequency Space (OTFS) modulation. OTFS has the novel and important feature of being designed in the delay-Doppler domain. When coupled with a suitable…
In this paper we introduce a new 2D modulation technique called OTFS (Orthogonal Time Frequency & Space) that transforms information carried in the Delay-Doppler coordinate system to the familiar time-frequency domain utilized by…
Orthogonal Frequency Division Multiplexing (OFDM) is an attractive modulation and multiple access techniques for channels with a nonflat frequency response, as it saves the need for complex equalizers. It can offer high quality performance…
In this paper, we analyze the recently discovered delay-Doppler plane orthogonal pulse (DDOP), which is essential for delay-Doppler plane multi-carrier modulation waveform. In particular, we introduce a local orthogonality property of…
Orthogonal time frequency space (OTFS) modulation is a 2-dimensional (2D) modulation scheme designed in the delay-Doppler domain, unlike traditional modulation schemes which are designed in the time-frequency domain. Through a series of 2D…
Orthogonal time frequency space (OTFS) technique is a two-dimensional modulation method that multiplexes information symbols in the delay-Doppler (DD) domain. OTFS combats high Doppler shift existing in high speed wireless communication.…
We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…
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…
Orthogonal Time Frequency Space ({OTFS}) modulation offers significant advantages over Orthogonal Frequency Division Multiplexing ({OFDM}), particularly in high speed environments. Hence, we consider {OTFS} transmission over high-Doppler…
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…
Time-dependent orbital-free density functional theory (TD-OFDFT) is an efficient ab-initio method for calculating the electronic dynamics of large systems. In comparison to standard TD-DFT, it computes only a single electronic state…
We present an effective medium theory based on density functional theory that is implemented in VASP using the PAW method with a plane wave basis set. The transmission coefficient is derived through three complementary approaches: the…