Electronic Structure Calculations for Solids and Molecules
From MaRDI portal
Recommendations
- Numerical methods and theories for electronic structure calculations
- Electronic Structure
- Electronic Structure
- Numerical methods for electronic structure calculations of materials
- Computer simulations of molecules and condensed matter. From electronic structures to molecular dynamics
- Electronic structure calculations of solids using the WIEN2k package for material sciences
- Model Hamiltonians and first principles electronic structure calculations.
- scientific article; zbMATH DE number 6803234
- Self-consistent finite-difference electronic structure calculations
- Computational chemistry. Introduction to the theory and applications of molecular and quantum mechanics
Cited in
(28)- Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
- Pseudopotential for electronic structure calculations of uranium compounds
- Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures
- Chirp-wave expansion of the electron wavefunctions in atoms
- Complexities in modeling of heterogeneous catalytic reactions
- Model Hamiltonians and first principles electronic structure calculations.
- The embedding method for electronic structure
- Interatomic bonding in solids. Fundamentals, simulation, applications
- Ab initio calculations of structural and electronic properties of crystal solids in density functional and pseudopotential approach in momentum space: details and examples
- Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure
- Computer simulations of molecules and condensed matter. From electronic structures to molecular dynamics
- Accelerating large partial EVD/SVD calculations by filtered block Davidson methods
- scientific article; zbMATH DE number 1735951 (Why is no real title available?)
- scientific article; zbMATH DE number 2152894 (Why is no real title available?)
- Band structure of cubic hydrides
- Electronic Structure
- Numerical methods for electronic structure calculations of materials
- A mathematical introduction to electronic structure theory
- Covariant response theory and the boost transform of the dielectric tensor
- \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
- Electronic Structure
- \textsf{PWDFT.jl}: a Julia package for electronic structure calculation using density functional theory and plane wave basis
- A Framework for a Generalization Analysis of Machine-Learned Interatomic Potentials
- A theoretical case study of the generalization of machine-learned potentials
- Quantum ESPRESSO course for solid-state physics
- A Wigner matrix based convolution algorithm for matrix elements in the LCAO method
- A spectral scheme for Kohn-Sham density functional theory of clusters
- Full-potential electronic structure method. Energy and force calculations with density functional and dynamical mean field theory
This page was built for publication: Electronic Structure Calculations for Solids and Molecules
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q3412542)
