scholarly journals First principle energy calculation of YBCO superconductor

2020 ◽  
Vol 13 (33) ◽  
pp. 3425-3429
Author(s):  
Budigi Prabhakar ◽  
Keyword(s):  
Ybco Superconductor ◽  
Energy Calculation ◽  
First Principle

Electronic structure and optical properties of Ag-doped SnO2 nanoribbons

RSC Advances ◽  
2014 ◽  
Vol 4 (79) ◽  
pp. 41819-41824 ◽  
Author(s):  
Bao-Jun Huang ◽  
Feng Li ◽  
Chang-Wen Zhang ◽  
Ping Li ◽  
Pei-Ji Wang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Total Energy ◽  
Tin Dioxide ◽  
Energy Calculation ◽  
First Principle ◽  
Electronic And Optical Properties ◽  
Total Energy Calculation ◽  
Spin Polarized

Structural, electronic and optical properties have been calculated for Tin dioxide nanoribbons (SnO2 NRs) with both zigzag and armchair shaped edges by first principle spin polarized total energy calculation.

scholarly journals Exchange Perturbation Theory for Multiatomic Electron System and Its Application to Spin Arrangement in Manganite Chains

2011 ◽  
Vol 2011 ◽  
pp. 1-11 ◽  
Author(s):  
E. V. Orlenko ◽  
T. S. Orlova ◽  
F. E. Orlenko ◽  
G. G. Zegrya
Keyword(s):  
Perturbation Theory ◽  
Binding Energy ◽  
Electron System ◽  
Total Spin ◽  
Energy Calculation ◽  
First Principle ◽  
Hamiltonian Form ◽  
Spin Arrangement ◽  
Binding Energy Calculation ◽  
Good Agreement

A new methodology of binding energy calculation with respect to different spin arrangements for a multiatomic electron system is developed from the first principle in the frame of the exchange perturbation theory (EPT). We developed EPT formalism in the general form of the Rayleigh-Srchödinger expansion with a symmetric Hamiltonian, taking into account an exchange and nonadditive contributions of a superexchange interaction. The expressions of all corrections to the energy and wave function were reduced to the nonsymmetric Hamiltonian form. The EPT method is extended for the case of degeneracy in the total spin of a system. As an example of the application of the developed EPT formalism for the degeneracy case, spin arrangements were considered for the key –O– (: Mn3+ or Mn4+) fragments in manganites. In –O– for La1/3Ca2/3MnO3 are in good agreement the obtained estimations of Heisenberg parameter and binding energy with the available experimental data.

Na2HeO: A possible helium compound from first-principles study

2020 ◽  
Vol 09 (01) ◽  
pp. 2050001 ◽  
Author(s):  
Z. B. Zou ◽  
R. Q. Wu ◽  
Y. F. Zhao
Keyword(s):  
First Principles ◽  
Local Minimum ◽  
Phonon Dispersion ◽  
Electronic Band Structure ◽  
Energy Calculation ◽  
First Principle ◽  
Chemical Formula ◽  
Charge Density Distribution ◽  
Electronic Band ◽  
Wide Gap

By first-principle study, we propose a possible stable helium-based compound with chemical formula of Na2HeO. It has a structure of space group [Formula: see text]. Energy calculation indicates that it has a local minimum with a lattice constant [Formula: see text] Å. Electronic band structure suggests that it is a wide gap insulator. Analysis on Hirshfeld charges and charge density distribution shows a chemical bond formed between O and He atoms in this structure. Results from both elastic constants and phonon dispersion indicate that this compound in the proposed structure is both mechanically and dynamically stable.

scholarly journals QUMEC: Software for Quantum Mechanics First Principle Calculation in 3-Dimensional Real Space

2020 ◽  
Author(s):  
Hamed Hosseinzadeh
Keyword(s):  
Quantum Mechanics ◽  
Total Energy ◽  
Density Functional ◽  
Free Particle ◽  
Diffusion Constant ◽  
Atomic Scale ◽  
Electron Spin Polarization ◽  
Energy Calculation ◽  
First Principle ◽  
Total Energy Calculation

We present software on total energy calculation by quantum mechanics first principle method with a graphic user interface (GUI). Total energy calculation in this software is based on numerical analysis of time-dependent density functional (the used numerical method is finite difference time domain). QUMEC package has been equipped by common exchange-correlation energy terms with electron spin polarization calculation. With this package, users can calculate the total energy of the free particle, bulk materials, and materials with free surfaces at the atomic scale. The package is tested by several physical subjects, i.e., the surface energy of nano-LiCoO2 and diffusion constant of lithium atoms in LiNi­0.5Mn1.5O4.

scholarly journals An ab initio prediction study of the electronic structure and elastic properties of V3GeC2

2017 ◽  
Vol 11 (2) ◽  
pp. 82-86
Author(s):  
Guobing Ying ◽  
Fengchen Ma ◽  
Lin Su ◽  
Xiaodong He ◽  
Cheng Zhang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
Density Functional ◽  
Energy Calculation ◽  
First Principle ◽  
Functional Theory ◽  
Lattice Constants ◽  
Total Energy Calculation ◽  
Ab Initio Prediction ◽  
Anisotropic Elastic

The electronic structure and elastic properties of the ternary layered carbide V3GeC2 were investigated by the first-principle plane-wave pseudopotential total energy calculation method based on density functional theory. It is found that the computed P63/mmc lattice constants and internal coordinates are a = 2.9636?, c = 17.2256? and zV2 = 0.1325, zC = 0.5712, respectively. The predictable cohesive energy of V3GeC2 reflects that it could be a stable Mn+1AXn phase like Ti3GeC2 and V2GeC, while the band structure shows that the V3GeC2 has anisotropic electrical conductivity, with a high density of states at the Fermi energy. The V3GeC2 exhibits potential anisotropic elastic properties, as well as self-lubricating and ductile behaviour, related to the V-Ge bonds being relatively weaker than the V-C bonds.

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

2020 ◽  
Author(s):  
Christina Schindler ◽  
Hannah Baumann ◽  
Andreas Blum ◽  
Dietrich Böse ◽  
Hans-Peter Buchstaller ◽  
...  
Keyword(s):  
Free Energy ◽  
Drug Discovery ◽  
Large Scale ◽  
Active Drug ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculation ◽  
Large Scale Assessment ◽  
New Public ◽  
Binding Free Energy Calculations

Here we present an evaluation of the binding affinity prediction accuracy of the free energy calculation method FEP+ on internal active drug discovery projects and on a large new public benchmark set.<br>

Sign in / Sign up

Export Citation Format

Share Document