Exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

A Gulans, S Kontur, C Meisenbichler… - Journal of Physics …, 2014 - iopscience.iop.org
Linearized augmented planewave methods are known as the most precise numerical
schemes for solving the Kohn–Sham equations of density-functional theory (DFT). In this …

Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples

JPP Ramalho, JRB Gomes, F Illas - RSC advances, 2013 - pubs.rsc.org
This article reviews the different density functional theory (DFT) methods available in the
literature for dealing with dispersion interactions and recent applications of DFT approaches …

ElaStic: A tool for calculating second-order elastic constants from first principles

R Golesorkhtabar, P Pavone, J Spitaler… - Computer Physics …, 2013 - Elsevier
Elastic properties play a key role in materials science and technology. The elastic tensors at
any order are defined by the Taylor expansion of the elastic energy or stress in terms of the …

Noncovalent interactions in density functional theory

GA DiLabio, A Otero‐de‐la‐Roza - Reviews in computational …, 2016 - Wiley Online Library
This chapter begins by providing an overview of the different categories of noncovalent
interactions, as generally described in chemistry. This is accompanied by some recent …

Organic/Inorganic Hybrid Materials: Challenges for ab Initio Methodology

C Draxl, D Nabok, K Hannewald - Accounts of chemical research, 2014 - ACS Publications
Conspectus Organic/inorganic hybrid structures are most exciting since one can expect new
properties that are absent in either of their building blocks. They open new perspectives …

Minimizing density functional failures for non-covalent interactions beyond van der Waals complexes

C Corminboeuf - Accounts of chemical research, 2014 - ACS Publications
Conspectus Kohn–Sham density functional theory offers a powerful and robust formalism for
investigating the electronic structure of many-body systems while providing a practical …

Nonlocal van der Waals functionals: The case of rare-gas dimers and solids

F Tran, J Hutter - The Journal of chemical physics, 2013 - pubs.aip.org
have attracted considerable attention due to their good performance for systems where
weak interactions are important. Since the physics of dispersion is included in these …

Interfacial interactions between local defects in amorphous SiO and supported graphene

AN Rudenko, FJ Keil, MI Katsnelson… - Physical Review B …, 2011 - APS
We present a density functional study of graphene adhesion on a realistic SiO 2 surface
taking into account van der Waals (vdW) interactions. The SiO 2 substrate is modeled at the …

How important is self-consistency for the dDsC density dependent dispersion correction?

É Brémond, N Golubev, SN Steinmann… - The Journal of …, 2014 - pubs.aip.org
The treatment of dispersion interactions is ubiquitous but computationally demanding for
seamless ab initio approaches. A highly popular and simple remedy consists in correcting …

Simple way to apply nonlocal van der Waals functionals within all-electron methods

F Tran, J Stelzl, D Koller, T Ruh, P Blaha - Physical Review B, 2017 - APS
The method based on fast Fourier transforms proposed by G. Román-Pérez and JM Soler
[Phys. Rev. Lett. 103, 096102 (2009) PRLTAO 0031-9007 10.1103/PhysRevLett …