[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 …
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
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 …
molecules, based on many body perturbation theory, and we discuss some applications of …
Ab initio theory and modeling of water
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 …
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 …
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 …
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 …
routinely the microscopic details of chemical processes in the condensed phase using high …
High-throughput computational screening for solid-state Li-ion conductors
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 …
conductors, with the goal of finding new candidate materials for application as solid-state …
Metric tensor formulation of strain in density-functional perturbation theory
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 …
by treating homogeneous strain within the framework of density-functional perturbation …
Intercalation and stitching of graphite oxide with diaminoalkanes
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 …
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 …
initio calculations of condensed matter (periodic and disordered) systems. Codes in the …