1-20 of 479 Search Results for

density functional theory

Follow your search
Access your saved searches in your account

Close Modal
Sort by
Book Chapter
Series: AIPP Books, Methods
Published: December 2022
10.1063/9780735425422_011
EISBN: 978-0-7354-2542-2
ISBN: 978-0-7354-2540-8
..., instrumentation, and other resources. Primary screening of materials using Density Functional Theory (DFT) based first principle calculations can drastically curtail this investment. In addition to material screening, DFT calculations can evaluate material properties, identify the role of different components...
Book Chapter
Series: AIPP Books, Methods
Published: August 2022
10.1063/9780735422490_002
EISBN: 978-0-7354-2249-0
ISBN: 978-0-7354-2246-9
... , which cannot be reduced to a one-particle form. Density functional theory provides a powerful reformulation of the problem, which in the Kohn–Sham approach reduces the full many-body problem to an auxiliary non-interacting problem that can be solved numerically at a low computational cost...
Book Chapter
Series: AIPP Books, Principles
Published: March 2023
0
EISBN: 978-0-7354-2559-0
ISBN: 978-0-7354-2556-9
... and breathing distortions in charge-ordering perovskite oxides ,” Phys. Rev. B   88 , 054101 ( 2013 ). 10.1103/PhysRevB.88.054101 Becke , A. D. , “ Perspective: Fifty years of density-functional theory in chemical physics ,” J. Chem. Phys.   140 , 18A301 ( 2014 ). 10.1063/1.4869598...
Book Chapter
Series: AIPP Books, Principles
Published: March 2023
0
EISBN: 978-0-7354-2559-0
ISBN: 978-0-7354-2556-9
... Media , 2013 ). Nagy , Á , “ Density functional. Theory and application to atoms and molecules ,” Phys. Rep.   298 ( 1 ), 1 – 79 ( 1998 ). 10.1016/S0370-1573(97)00083-5 Newnham , R. E. , Properties of Materials: Anisotropy, Symmetry, Structure ( Oxford University Press...
Book Chapter
Series: AIPP Books, Principles
Published: March 2023
10.1063/9780735425590_002
EISBN: 978-0-7354-2559-0
ISBN: 978-0-7354-2556-9
... of materials. This chapter will focus on the role of strain on the physical properties of materials studied using first-principles method. First, we touch base on one of the widely used first-principles methods, namely the density functional theory (DFT). The formalism of DFT is rigorous. As plenty of review...
Book Chapter
Series: AIPP Books, Principles
Published: March 2023
10.1063/9780735425590_frontmatter
EISBN: 978-0-7354-2559-0
ISBN: 978-0-7354-2556-9
... by the introductory chapter, one of the important atomistic theories called the first principle based Kohn-Sham Density Functional Theory (KS-DFT) is discussed. Most importantly, the role of strain on the electronic structure, optical, magnetic, and electronic transport properties are discussed with illustrations...
Book Chapter
Series: AIPP Books, Principles
Published: March 2023
10.1063/9780735425590_001
EISBN: 978-0-7354-2559-0
ISBN: 978-0-7354-2556-9
... expensive many-body problem involving interactions between multiple electrons. To overcome this challenge, Kohn and Sham proposed an approach where the potential is a functional of electronic charge density ρ( r , t), also known as Kohn-Sham Density Functional Theory (KS-DFT) ( Parr, 1980...
Book
Book Cover Image
Series: AIPP Books, Principles
Published: March 2023
10.1063/9780735425590
EISBN: 978-0-7354-2559-0
ISBN: 978-0-7354-2556-9
Book Chapter
Series: AIPP Books, Principles
Published: February 2023
0
EISBN: 978-0-7354-2503-3
ISBN: 978-0-7354-2500-2
... Qin , Y. , Stavola , M. , Fowler , W. B. , Weiser , P. , and Pearton , S. J. , “ Hydrogen centers in β-Ga2O3: Infrared spectroscopy and density functional theory ,” ECS J. Solid State Sci. Technol.   8 , Q3103 ( 2019 ). 10.1149/2.0221907jss Raebiger...
Book Chapter
Series: AIPP Books, Professional
Published: March 2023
EISBN: 978-0-7354-2547-7
ISBN: 978-0-7354-2544-6
... Atom ψfunction Notion of state SE Relating measurement to theory Higher order atoms Structure and visualization of the atom in orbitals (not in orbiting electrons) Electrons in the atom as a charge cloud whose behavior (e.g...
Book Chapter
Series: AIPP Books, Principles
Published: March 2023
10.1063/9780735425590_006
EISBN: 978-0-7354-2559-0
ISBN: 978-0-7354-2556-9
... Ginzburg–Landau–Devonshire (GLD) theory to define the total free energy of a ferroelectric material. GLD theory expresses the total free energy as the function of a vector-valued order parameter field, termed as spontaneous polarization field P ( r ). Note that all components of P go to zero...
Book Chapter
Series: AIPP Books, Professional
Published: March 2023
10.1063/9780735425477_008
EISBN: 978-0-7354-2547-7
ISBN: 978-0-7354-2544-6
... be described with concepts such as probability density and state Physical meaning of ψ (ψ-function as charge distribution or probability density distribution) Graph of ψ in different states Physical meaning of the concept of state and its connection with special physical variables...
Book Chapter
Series: AIPP Books, Professional
Published: March 2023
10.1063/9780735425477_011
EISBN: 978-0-7354-2547-7
ISBN: 978-0-7354-2544-6
.... , Personal Epistemology in the Classroom: Theory, Research and Implications for Practice , edited by L.   Bendixen and F.   Feucht ( Cambridge University Press , Cambridge , 2010 ), pp. 409 – 434 . Euler , E.   et al. , Phys. Rev. Phys. Educ. Res.   15 ( 1 ), 010134 ( 2019...
Book Chapter
Series: AIPP Books, Methods
Published: March 2023
10.1063/9780735425743_003
EISBN: 978-0-7354-2574-3
ISBN: 978-0-7354-2572-9
... ′ ) = a eff a ′ 2 ( σ + σ ′ ) 2 where the effective contact area parameter aeff and the interaction parameter a′ are two adjustable parameters. HB interaction can be expressed as a function between two screening charge densities of HB acceptor...
Book Chapter
Series: AIPP Books, Professional
Published: March 2023
10.1063/9780735425477_002
EISBN: 978-0-7354-2547-7
ISBN: 978-0-7354-2544-6
... of the physics of Pan's flute. They concentrate on the relationships between fluids and musical instruments' functioning and present an innovative and somewhat atypical way to introduce undergraduate students to the study of fluids. The use of both mathematics and music makes Nita and Ramanathan's approach...
Book Chapter
Series: AIPP Books, Professional
Published: March 2023
10.1063/9780735425712_019
EISBN: 978-0-7354-2571-2
ISBN: 978-0-7354-2568-2
... Introductory college MCT R9 Gravity Concept Test Gravity Introductory college 3-tier short answer R10 Density Survey (DS) Density Middle school, High school, Introductory College MCT R11 Misconception diagnostic test about density (MDTD) Density Introductory college 4-tier MCT R12...
Book Chapter
Series: AIPP Books, Principles
Published: February 2023
10.1063/9780735425033_007
EISBN: 978-0-7354-2503-3
ISBN: 978-0-7354-2500-2
... become a vital tool for major semiconductor research. The first step in the calculation is to find the band structure and the phonon dispersion by taking advantage of the density functional theory (DFT) and the density functional perturbation theory (DFPT), which basically provide an easier alternative...
Book Chapter
Series: AIPP Books, Principles
Published: February 2023
10.1063/9780735425033_frontmatter
EISBN: 978-0-7354-2503-3
ISBN: 978-0-7354-2500-2
... of bulk crystal, MBE, and MOCVD. Subsequently, we organized the specifically focused doping and defect related chapters combining density functional theory with experimental microscopy and spectroscopy studies (thermal, optical, or frequency-based methods) so that readers can coherently correlate...
Book Chapter
Series: AIPP Books, Methods
Published: March 2023
10.1063/9780735425743_010
EISBN: 978-0-7354-2574-3
ISBN: 978-0-7354-2572-9
... an infinite-dimensional linear representation in the space of all possible functions ( Koopman, 1931 ). Based on this theory, the Koopman operator is used with Lyapunov-based model predictive control (KLMPC) for stabilizing nonlinear systems ( Narasingam and Kwon, 2019 , 2020 ; Narasingam et al...
Book Chapter
Series: AIPP Books, Professional
Published: March 2023
10.1063/9780735425514_019
EISBN: 978-0-7354-2551-4
ISBN: 978-0-7354-2548-4
... Greca , I. M. and de Ataíde , A. R. P. , Springer Proc. Phys.   190 , 55 – 64 ( 2017 ). 10.1007/978-3-319-44887-9_5 Gupta , A. and Elby , A. , Int. J. Sci. Educ.   33 ( 18 ), 2463 – 2488 ( 2011 ). 10.1080/09500693.2010.551551 Halloun , I. I. A. , Modeling Theory...