Variationally optimized atomic orbitals for large-scale electronic structures

2003 ◽  
Vol 67 (15) ◽  
Author(s):  
T. Ozaki
Keyword(s):  
Electronic Structures ◽  
Large Scale ◽  
Atomic Orbitals

scholarly journals A pencil-and-paper method for elucidating halide double perovskite band structures

2019 ◽  
Vol 10 (48) ◽  
pp. 11041-11053 ◽  
Author(s):  
Adam H. Slavney ◽  
Bridget A. Connor ◽  
Linn Leppert ◽  
Hemamala I. Karunadasa
Keyword(s):  
Linear Combination ◽  
Electronic Structures ◽  
Double Perovskite ◽  
Band Structures ◽  
Atomic Orbitals ◽  
Pencil And Paper ◽  
Paper Method

Explaining most known double perovskite electronic structures and predicting new ones using Linear Combination of Atomic Orbitals analysis.

Cluster‐type calculations of electronic structures of crystals by the method of linear combinations of atomic orbitals

1975 ◽  
Vol 63 (11) ◽  
pp. 4708-4715 ◽  
Author(s):  
W. Paul Menzel ◽  
Kenneth Mednick ◽  
Chun C. Lin ◽  
C. Franklin Dorman
Keyword(s):  
Electronic Structures ◽  
Linear Combinations ◽  
Atomic Orbitals ◽  
Cluster Type

scholarly journals Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS

2020 ◽  
Vol 8 ◽  
Author(s):  
Zhaolong Luo ◽  
Xinming Qin ◽  
Lingyun Wan ◽  
Wei Hu ◽  
Jinlong Yang
Keyword(s):  
Density Matrix ◽  
Dft Calculations ◽  
Density Functional ◽  
Large Scale ◽  
Parallel Implementation ◽  
Sparse Matrix ◽  
Matrix Multiplication ◽  
Linear Scaling ◽  
Functional Theory ◽  
Atomic Orbitals

Linear-scaling density functional theory (DFT) is an efficient method to describe the electronic structures of molecules, semiconductors, and insulators to avoid the high cubic-scaling cost in conventional DFT calculations. Here, we present a parallel implementation of linear-scaling density matrix trace correcting (TC) purification algorithm to solve the Kohn–Sham (KS) equations with the numerical atomic orbitals in the HONPAS package. Such a linear-scaling density matrix purification algorithm is based on the Kohn's nearsightedness principle, resulting in a sparse Hamiltonian matrix with localized basis sets in the DFT calculations. Therefore, sparse matrix multiplication is the most time-consuming step in the density matrix purification algorithm for linear-scaling DFT calculations. We propose to use the MPI_Allgather function for parallel programming to deal with the sparse matrix multiplication within the compressed sparse row (CSR) format, which can scale up to hundreds of processing cores on modern heterogeneous supercomputers. We demonstrate the computational accuracy and efficiency of this parallel density matrix purification algorithm by performing large-scale DFT calculations on boron nitrogen nanotubes containing tens of thousands of atoms.

An essay on periodic tables

2019 ◽  
Vol 91 (12) ◽  
pp. 1959-1967 ◽  
Author(s):  
Pekka Pyykkö
Keyword(s):  
Electronic Structures ◽  
Molecular Electronic ◽  
Atomic Orbitals ◽  
Theoretical Predictions ◽  
History Of ◽  
Local Connection ◽  
Stability Limits ◽  
Electron Shells ◽  
Secondary Periodicity

Abstract After a compact history of the PT, from Döbereiner’s triads to the theoretical predictions up to element 172, a number of particular issues is discussed: Why may Z = 172 be a limit for stable electron shells? What are the expected stability limits of the nuclear isotopes? When are formally empty atomic orbitals used in molecular electronic structures? What is ‘Secondary Periodicity’? When do the elements (Ir, Pt, Au), at the end of a bond, simulate (N, O, I), respectively? Some new suggestions for alternative PTs are commented upon. As a local connection, Johan Gadolin’s 1794 analysis of the Ytterby mineral is mentioned.

scholarly journals Controlled growth of 2D ultrathin Ga2O3 crystals on liquid metal

2021 ◽  
Author(s):  
Menghan Li ◽  
Lin Li ◽  
Yixuan Fan ◽  
Le Huang ◽  
Dechao Geng ◽  
...  
Keyword(s):  
Liquid Metal ◽  
Surface Chemistry ◽  
Metal Oxides ◽  
Electronic Structures ◽  
Large Scale ◽  
Controlled Growth ◽  
High Quality ◽  
The Past

2D metal oxides (2DMOs) has drawn intensive interests in the past few years owing to their rich surface chemistry and unique electronic structures. Striving for large-scale and high-quality novel 2DMOs...

A Formation Mechanism of X Level due to an Indium-Carbon Dimer in Silicon

2012 ◽  
Vol 502 ◽  
pp. 154-158 ◽  
Author(s):  
Hiroyuki Kawanishi ◽  
Yoshinori Hayafuji
Keyword(s):  
Energy Level ◽  
Formation Mechanism ◽  
Electronic Structures ◽  
Ab Initio Calculation ◽  
Indium Atom ◽  
Acceptor Level ◽  
Calculation Methods ◽  
Atomic Orbitals ◽  
Bonding Interaction ◽  
Acceptor Energy Level

It is known that acceptor-carbon complexes have ionization energies less than those of the corresponding substitutional, separate acceptors in silicon. We present the formation mechanism for a shallower acceptor energy level called an X level that is due to an indium- carbon pair. Ab initio calculation methods were used to evaluate electronic structures and lattice relaxations of silicon with indium, carbon or a carbon-indium dimer. The results shows that the bonding interaction between the 5p orbitals of the indium atom and the 3sp orbitals of the silicon atoms bound with the indium atom mainly determines the ionization energy of the X level, and the ionic bonding interaction of the carbon atomic orbitals with the indium atomic orbitals in the X level enables the bonding interaction of the orbitals between the indium atom and the silicon atom to lower the corresponding indium acceptor level, and then to form the shallower X level.

scholarly journals Visualizing Atomic Orbitals Using Second Life

2009 ◽  
Vol 2 (1) ◽  
Author(s):  
Andrew Stuart Lang ◽  
David Kobilnyk
Keyword(s):  
Absorption Spectrum ◽  
Second Life ◽  
Chemistry Education ◽  
Large Scale ◽  
Atomic Orbital ◽  
Selection Rules ◽  
Atomic Orbitals ◽  
3 Dimensional ◽  
Quantum Numbers ◽  
Forbidden Transitions

We demonstrate the usefulness of Second LifeTM as a platform for enlivening major concepts in chemistry education. These concepts include absorption spectra, selection rules, quantum numbers, and atomic orbital shapes. We have built several exhibits in Second Life which provide 3-dimensional interactivity for each of those areas: an interactive experiment showing the absorption spectrum of hydrogen, an interactive model of selection rules showing allowed and forbidden transitions for each state, a 3-dimensional grid of orbitals showing the constraints on the values of quantum numbers, and a large-scale interactive orbital display allowing the user to choose and rotate to-scale atomic orbitals based on quantum numbers.

Sign in / Sign up

Export Citation Format

Share Document