Results 91 to 100 of about 527,698 (329)

The education of Walter Kohn and the creation of density functional theory [PDF]

, 2014
The theoretical solid-state physicist Walter Kohn was awarded one-half of the 1998 Nobel Prize in Chemistry for his mid-1960's creation of an approach to the many-particle problem in quantum mechanics called density functional theory (DFT).
Zangwill, Andrew
core  

Approximate Computation of DFT without Performing Any Multiplications: Applications to Radar Signal Processing

, 2014
In many practical problems it is not necessary to compute the DFT in a perfect manner including some radar problems. In this article a new multiplication free algorithm for approximate computation of the DFT is introduced. All multiplications $(a\times b)
Akbas, Cem Emre, Arslan, Musa Tunç, Bozkurt, Alican, Sevimli, Rasim Akin, Çetin, A. Enis   +4 more
core   +1 more source

Stable and Dendrite‐Free Zinc Metal Anodes Via Interface Nanoarchitectonics for Aqueous Zinc‐Ion Batteries

Advanced Functional Materials, EarlyView.
This review explores Zn anode challenges in aqueous ZIBs, including dendrites, corrosion, and side reactions, and discusses strategies for improvement through Zn anode, electrolyte, and separator modifications to enhance stability and efficiency. Abstract Aqueous rechargeable zinc‐ion batteries (ZIBs) are emerging as promising candidates for next ...
Pragati A. Shinde, Nilesh R. Chodankar, Lok Kumar Shrestha, Amal Al Ghaferi, Ebrahim Alhajri, Katsuhiko Ariga   +5 more
wiley   +1 more source

Numerical Applications of DFT

, 2018
This chapter addresses numerical applications of DFTs. In Sect. 9.1, we describe a powerful multidimensional approximation method, the so-called cardinal interpolation by translates φ(⋅ −k) with \(\mathbf k \in {\mathbb Z}^d\), where \(\varphi \in C_c(\mathbb R^d)\) is a compactly supported, continuous function.
Plonka, Gerlind, Potts, Daniel, Steidl, Gabriele, Tasche, Manfred, Plonka, Gerlind, Potts, Daniel, Steidl, Gabriele, Tasche, Manfred   +7 more
openaire   +3 more sources

Highly Efficient 3D‐Printed PVDF‐Based Triboelectric Nanogenerators Featuring Polymorphic Perovskite Nanofillers

Advanced Functional Materials, EarlyView.
This study demonstrates the use of a low‐cost 3D printing technique to prepare a large‐area PVDF‐FAPbI3 composite dielectric film for flexible TENG application. The δ→α phase transformation of the FAPbI3 nanofillers has significantly improved the β‐phase content, morphology, and dielectric properties of the PVDF film.
Nurfatin Hafizah Zain Karimy, Hai Li, Hock Beng Lee, Devi Prashad Ojha, Manoj Mayaji Ovhal, Vasanthan Devaraj, Sooman Lim, Jae‐Wook Kang   +7 more
wiley   +1 more source

Antiferromagnetic coupling of the single-molecule magnet Mn12 to a ferromagnetic substrate

, 2011
We investigate magnetic coupling between a monolayer of prototype single-molecule magnets Mn12 and a ferromagnetic Ni(111) substrate through S, using density-functional theory (DFT) and a DFT+U method.
A. C. Hewson, A. Taylor, E. M. Chudnovsky, J. B. Goodenough, J. M. Ziman, J. Nogués, Kyungwha Park, M. P. Marder   +7 more
core   +1 more source

Solution‐Processable and Ambient‐Stable Highly Conductive p‐Type Polymers Derived from Dihydropyrazine and Ethylenedioxythiophene

Advanced Functional Materials, EarlyView.
This work presents π–conjugated polymers based on dihydropyrazine (DHP) and ethylenedioxythiophene (EDOT), developed to produce highly conductive, flexible films for printed electronics. By optimizing the DHP and EDOT ratio, strong and compact π–π stacking is achieved, resulting in polymer films with conductivities up to 1700 S cm−1 under ambient ...
Sung Jae Jeon, Naixin Zhao, Yi Yuan, Yuning Li   +3 more
wiley   +1 more source

Optical Control of the Thermal Conductivity in BaTiO3

Advanced Functional Materials, EarlyView.
Light‐driven manipulation of thermal conductivity in archetypal ferroelectric, BaTiO3, offers a novel and effective approach for the dynamical control of the heat flux, with potential applications in thermal management and phonon‐based logic. Abstract Achieving dynamic control over thermal conductivity remains a formidable challenge in condensed matter
Claudio Cazorla, Carlos Escorihuela‐Sayalero, Jesús Carrete, Jorge Íñiguez‐González, Riccardo Rurali   +4 more
wiley   +1 more source

An investigation of the electronic structure and optoelectronic properties of 4-((2-hydroxy-3-methoxybenzylidene)amino)-N-(thiazol- 2-yl) benzene sulfonamide

Конденсированные среды и межфазные границы
Molecules of 4-((2-hydroxy-3-methoxybenzylidene)amino)-N-(thiazol-2-yl)benzene sulfonamide were investigated at varying concentrations in dimethyl sulfoxide (DMSO).
Dyari Mustafa Mamand, Dara Muhammed Aziz, Hiwa Mohammad Qadr   +2 more
doaj   +1 more source

Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields

, 2006
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces.
Batista, Victor S., Chandross, Michael E., Leung, Kevin, Medforth, Craig J., Rempe, Susan B., Schultz, Peter A., Sproviero, Eduardo M.   +6 more
core   +1 more source