Among various models that incorporate solvation effects into first-principles-based electronic structure theory such as density functional theory (DFT), the average solvent electrostatic potential/molecular dynamics (ASEP/MD) method is particularly advantageous. This method explicitly includes the nature of complicated solvent structures that is absent in implicit solvation methods. Because the...

A method is presented for computing an orthonormal set of eigenvectors for the discrete Fourier transform (DFT). The technique is based on a detailed analysis of the eigenstructure of a special matrix which commutes with the DFT. It is also shown how fractional powers of the DFT can be efficiently computed, and possible applications to multiplexing and transform coding are suggested. T

The eigenstructure of the discrete Fourier transform (DFT) is examined and new systematic procedures to generate eigenvectors of the unitary DFT are proposed. DFT eigenvectors are suggested as user signatures for data communication over the real adder channel (RAC). The proposed multiuser communication system over the 2-user RAC is detailed.

Introduction It has previously been reported that patients with an implantable cardioverter-defibrillator (ICD) may have a slightly higher defibrillation threshold (DFT) in an upright position compared to a supine position. However, the significance of this and the potential impact on clinical practice remains unclear. We report a case of defibrillation failure caused by an increase in DFT in t...

Recently, discrete Fourier transform (DFT)-based discrete multitone modulation (DMT) systems have been widely applied to various applications. In this paper, we study a broader class of DMT systems using more general unitary matrices instead of DFT matrices. For this class, we will show how to design the optimal DMT systems over frequency-selective channels with colored noise. In addition, asym...

We review density functional theory (DFT) within the Kohn-Sham (KS) and the generalized KS (GKS) frameworks from a theoretical perspective for both time-independent and time-dependent problems. We focus on the use of range-separated hybrids within a GKS approach as a practical remedy for dealing with the deleterious long-range self-repulsion plaguing many approximate implementations of DFT. Thi...

We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using orbital-based functionals, which generalize the conventional local-density-plus-gradients form. The orbitals satisfy single-particle equations with multiplicati...

A gold(I) complex with a triphenylphosphine and a monodentate N,N-dimethyldithiocarbamate ligand was synthesized and characterized by Raman spectroscopy and single crystal X-ray diffraction. DFT calculations (Gaussian 09, PBE1PBE/Lanl2dz) were undertaken for a single complex in the gas-phase. The DFT-optimized structure is in good agreement with the crystal structure and the DFT-calculated Rama...

In this study, a dynamic field theory (DFT) based cognitive model of a pilot performing pitch attitude control of a 3 degree of freedom aircraft model is presented. The cognitive model is validated by comparing the pilot model’s pitch attitude hold performance with real flight test results of a human pilot on a real aircraft. A high degree of similarity was observed between the behaviour of the...

Recently DFT based discrete multitone modulation (DMT) systems have been widely applied to various applications. In this paper we study a broader class of DMT systems using more general unitary matrices instead of DFT matrices. For this class we will show how to design the optimal DMT systems over fading channels with colored noise. Examples will be given to show the improvement over the tradit...