CRYSTAL23: A program for computational solid state physics and chemistry
The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …
realm of molecular quantum chemistry to the realm of solid state physics for many years …
Quantum‐mechanical condensed matter simulations with CRYSTAL
R Dovesi, A Erba, R Orlando… - Wiley …, 2018 - Wiley Online Library
The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …
Consistent Gaussian basis sets of triple‐zeta valence with polarization quality for solid‐state calculations
Consistent basis sets of triple‐zeta valence with polarization quality for main group elements
and transition metals from row one to three have been derived for periodic quantum …
and transition metals from row one to three have been derived for periodic quantum …
Comparison of nanoscaled and bulk NiO structural and environmental characteristics by XRD, XAFS, and XPS
MA Peck, MA Langell - Chemistry of Materials, 2012 - ACS Publications
NiO has been analyzed by X-ray diffraction (XRD), X-ray absorption fine structure (XAFS)
analysis, and X-ray photoelectron spectroscopy (XPS) for bulk-scale and nanosized …
analysis, and X-ray photoelectron spectroscopy (XPS) for bulk-scale and nanosized …
Hubbard‐corrected DFT energy functionals: The LDA+ U description of correlated systems
The aim of this review article is to assess the descriptive capabilities of the Hubbard‐rooted
LDA+ U method and to clarify the conditions under which it can be expected to be most …
LDA+ U method and to clarify the conditions under which it can be expected to be most …
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+ U study
We demonstrate how by taking better account of electron correlations in the 3 d shell of
metal ions in nickel oxide it is possible to improve the description of both electron energy …
metal ions in nickel oxide it is possible to improve the description of both electron energy …
Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians
Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
High‐Performance LiNi0.5Mn1.5O4 Spinel Controlled by Mn3+ Concentration and Site Disorder
High-voltage spinel LiNi 0.5Mn 1.5O 4 is considered one of the most promising cathode
materials for Li-ion batteries that can be deployed in hybrid electrical vehicles (HEVs) and …
materials for Li-ion batteries that can be deployed in hybrid electrical vehicles (HEVs) and …
First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory
VI Anisimov, AI Poteryaev, MA Korotin… - Journal of Physics …, 1997 - iopscience.iop.org
A recently developed dynamical mean-field theory, in the iterated perturbation theory
approximation, was used as a basis for the construction of afirst-principles' calculation …
approximation, was used as a basis for the construction of afirst-principles' calculation …
Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes
The application of broken symmetry density functional calculations to homobinuclear and
heterobinuclear transition metal complexes produces good estimates of the exchange …
heterobinuclear transition metal complexes produces good estimates of the exchange …