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 …
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
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 …
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 …
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 …
interactions, as generally described in chemistry. This is accompanied by some recent …
Organic/Inorganic Hybrid Materials: Challenges for ab Initio Methodology
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 …
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 …
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
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 …
weak interactions are important. Since the physics of dispersion is included in these …
Interfacial interactions between local defects in amorphous SiO and supported graphene
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 …
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?
The treatment of dispersion interactions is ubiquitous but computationally demanding for
seamless ab initio approaches. A highly popular and simple remedy consists in correcting …
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
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 …
[Phys. Rev. Lett. 103, 096102 (2009) PRLTAO 0031-9007 10.1103/PhysRevLett …