Phonons and related crystal properties from density-functional perturbation theory
This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …
Time-dependent density-functional theory: concepts and applications
CA Ullrich - 2011 - books.google.com
Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …
interacting electronic many-body systems formally exactly and in a practical and efficient …
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …
calculations and materials modeling, based on density-functional theory, plane waves, and …
First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm
X Gonze - Physical Review B, 1997 - APS
The changes in density, wave functions, and self-consistent potentials of solids, in response
to small atomic displacements or infinitesimal homogeneous electric fields, are considered …
to small atomic displacements or infinitesimal homogeneous electric fields, are considered …
Variational density-functional perturbation theory for dielectrics and lattice dynamics
The application of variational density functional perturbation theory (DFPT) to lattice
dynamics and dielectric properties is discussed within the plane-wave pseudopotential …
dynamics and dielectric properties is discussed within the plane-wave pseudopotential …
Visualizing H2O molecules reacting at TiO2 active sites with transmission electron microscopy
Imaging a reaction taking place at the molecular level could provide direct information for
understanding the catalytic reaction mechanism. We used in situ environmental …
understanding the catalytic reaction mechanism. We used in situ environmental …
Adiabatic density-functional perturbation theory
X Gonze - Physical Review A, 1995 - APS
The treatment of adiabatic perturbations within density-functional theory is examined, at
arbitrary order of the perturbation expansion. Due to the extremal property of the energy …
arbitrary order of the perturbation expansion. Due to the extremal property of the energy …
Experimental and computational physics of fullerenes and their nanocomposites: Synthesis, thermo-mechanical characteristics and nanomedicine applications
It is an established paradigm in the emerging fields of nanoscience, nanotechnology and
molecular engineering that a very important domain of fundamental research is associated …
molecular engineering that a very important domain of fundamental research is associated …
Perovskite-Like Carbodiimides AB(NCN)3: Synthesis and Characterization of MnHf(NCN)3 and FeHf(NCN)3
H Bourakhouadar, J Hempelmann… - Journal of the …, 2024 - ACS Publications
Two novel ternary air-stable transition-metal carbodiimides, MnHf (NCN) 3 and FeHf (NCN)
3, were synthesized via solid-state metathesis using either ZnNCN or Na2NCN as the …
3, were synthesized via solid-state metathesis using either ZnNCN or Na2NCN as the …
A polymer dataset for accelerated property prediction and design
Emerging computation-and data-driven approaches are particularly useful for rationally
designing materials with targeted properties. Generally, these approaches rely on identifying …
designing materials with targeted properties. Generally, these approaches rely on identifying …