[PDF][PDF] Ab initio molecular dynamics: Theory and implementation

D Marx, J Hutter - Modern methods and algorithms of quantum …, 2000 - juser.fz-juelich.de
Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory

Y Ping, D Rocca, G Galli - Chemical Society Reviews, 2013 - pubs.rsc.org
We describe state of the art methods for the calculation of electronic excitations in solids and
molecules, based on many body perturbation theory, and we discuss some applications of …

Ab initio theory and modeling of water

M Chen, HY Ko, RC Remsing… - Proceedings of the …, 2017 - National Acad Sciences
Water is of the utmost importance for life and technology. However, a genuinely predictive
ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach …

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

P Giannozzi, S Baroni, N Bonini… - Journal of physics …, 2009 - iopscience.iop.org
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …

Raman spectra of graphite oxide and functionalized graphene sheets

KN Kudin, B Ozbas, HC Schniepp, RK Prud'Homme… - Nano …, 2008 - ACS Publications
We investigate Raman spectra of graphite oxide and functionalized graphene sheets with
epoxy and hydroxyl groups and Stone− Wales and 5− 8− 5 defects by first-principles …

Understanding modern molecular dynamics: Techniques and applications

ME Tuckerman, GJ Martyna - The Journal of Physical Chemistry B, 2000 - ACS Publications
Recent advances in molecular dynamics methodology have made it possible to study
routinely the microscopic details of chemical processes in the condensed phase using high …

High-throughput computational screening for solid-state Li-ion conductors

L Kahle, A Marcolongo, N Marzari - Energy & Environmental Science, 2020 - pubs.rsc.org
We present a computational screening of experimental structural repositories for fast Li-ion
conductors, with the goal of finding new candidate materials for application as solid-state …

Metric tensor formulation of strain in density-functional perturbation theory

DR Hamann, X Wu, KM Rabe, D Vanderbilt - Physical Review B—Condensed …, 2005 - APS
The direct calculation of the elastic and piezoelectric tensors of solids can be accomplished
by treating homogeneous strain within the framework of density-functional perturbation …

Intercalation and stitching of graphite oxide with diaminoalkanes

M Herrera-Alonso, AA Abdala, MJ McAllister, IA Aksay… - Langmuir, 2007 - ACS Publications
The intercalation reaction of graphite oxide with diaminoalkanes, with the general formula
H2N (CH2) n NH2 (n= 4− 10), was studied as a method for synthesizing pillared graphite …

First-principles codes for computational crystallography in the Quantum-ESPRESSO package

S Scandolo, P Giannozzi, C Cavazzoni… - Zeitschrift für …, 2005 - degruyter.com
The Quantum-ESPRESSO package is a multi-purpose and multi-platform software for ab-
initio calculations of condensed matter (periodic and disordered) systems. Codes in the …