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We present a method to compute optical spectra and exciton binding energies of molecules and solids based on the solution of the Bethe-Salpeter equation and the calculation of the screened Coulomb interaction in a finite field. The method does not require either the explicit evaluation of dielectric matrices or of virtual electronic states, and can be easily applied without resorting to the random phase approximation. In addition, it utilizes localized orbitals obtained from Bloch states using bisection techniques, thus greatly reducing the complexity of the calculation and enabling the efficient use of hybrid functionals to obtain single particle wave functions. We report exciton binding energies of several molecules and absorption spectra of condensed systems of unprecedented size, including water and ice samples with hundreds of atoms.
This article was published in the following journal.
Name: Physical review letters
The optical excitations in layered phosphorene oxides are studied via ab inito calculation together with GW approximation for the self-energy and solving the Bethe-Salpeter equation (BSE) for the exci...
Quasi-particle energies are important in predicting molecular ionization energies and bulk band structures. The state-of-the-art method for quasi-particle energy calculations, particularly for bulk sy...
Ab initio electronic structure calculations within Kohn-Sham density functional theory requires a solution of the Kohn-Sham equation. However, the traditional self-consistent field (SCF) approach of s...
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This study investigates the effects the intervention of occupational therapy with problem solving approach on diabetes self-management. Method: The study was a randomized controlled trial...
Family caregivers of persons with traumatic brain injury (TBI) have long-term demands that tax their coping abilities and adversely affect their health and well-being. This project will te...
Among the different creatinine-based GFR predicting equations, the MDRD equation gives the best prediction in renal transplantation but does not provide the level of accuracy usually seen ...
This study will use magnetic resonance imaging (MRI) to identify brain regions involved in solving algebraic math problems. It will examine brain activation according to the level of diff...
It has been hypothesized that the biomechanical properties of the optic nerve head and/or sclera play a role in the development of glaucoma. One approach of gaining insight into the biomec...
Trial-and-error methods of problem-solving used when an algorithmic approach is impractical
A field of biology concerned with the development of techniques for the collection and manipulation of biological data, and the use of such data to make biological discoveries or predictions. This field encompasses all computational methods and theories applicable to MOLECULAR BIOLOGY and areas of computer-based techniques for solving biological problems including manipulation of models and datasets.
Works providing an analytical subject approach to materials in a field of knowledge.
Any situation where an animal or human is trained to respond differentially to two stimuli (e.g., approach and avoidance) under reward and punishment conditions and subsequently trained under reversed reward values (i.e., the approach which was previously rewarded is punished and vice versa).
The theory that the radiation and absorption of energy take place in definite quantities called quanta (E) which vary in size and are defined by the equation E=hv in which h is Planck's constant and v is the frequency of the radiation.