X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
electronic structure (3) 3
computation (2) 2
mathematical analysis (2) 2
molecular-dynamics (2) 2
total-energy calculations (2) 2
absorption spectra (1) 1
adsorption (1) 1
algorithms (1) 1
architecture (1) 1
basis-set (1) 1
blue gene (1) 1
case studies (1) 1
chemical properties (1) 1
chemistry (1) 1
chemistry, physical (1) 1
computer science, software engineering (1) 1
computer science, theory & methods (1) 1
condensed matter (1) 1
condensed matter physics, superconductivity and superfluidity (1) 1
convergence (1) 1
density (1) 1
density-functional theory (1) 1
dft (1) 1
electronics (1) 1
electrons (1) 1
excitation energies (1) 1
excited states (1) 1
flexibility (1) 1
functionals (1) 1
generalized gradient approximation (1) 1
genes (1) 1
gold clusters (1) 1
gpaw (1) 1
green function (1) 1
ground states (1) 1
high-performance computing (1) 1
high‐performance computing (1) 1
implementation (1) 1
large matrices (1) 1
many-body problem (1) 1
massive parallelization (1) 1
materials science, multidisciplinary (1) 1
mathematical models (1) 1
multiprocessing (1) 1
nanoparticles (1) 1
nanoscience & nanotechnology (1) 1
natural sciences (1) 1
naturvetenskap (1) 1
parallel computers (1) 1
physics, atomic, molecular & chemical (1) 1
physics, condensed matter (1) 1
quantum chemistry (1) 1
reactivity (1) 1
representations (1) 1
sham orbital energies (1) 1
supercomputers (1) 1
surfaces, interfaces, porous materials, and catalysis (1) 1
transition (1) 1
transport (1) 1
ultrasoft pseudopotentials (1) 1
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Journal of Physics: Condensed Matter, ISSN 0953-8984, 06/2010, Volume 22, Issue 25, p. 253202
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 01/2013, Volume 4, Issue 1, pp. 222 - 226
In this paper, we use density functional theory (DFT) calculations on highly parallel computing resources to study size-dependent changes in the chemical and... 
Surfaces, Interfaces, Porous Materials, and Catalysis | TRANSITION | NANOPARTICLES | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTIVITY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | ADSORPTION
Journal Article
Concurrency and Computation: Practice and Experience, ISSN 1532-0626, 01/2015, Volume 27, Issue 1, pp. 69 - 93
Journal Article
Journal of Physics, Condensed Matter, ISSN 0953-8984, 06/2010, Volume 22, Issue 25, pp. 253202 - 253202
Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn--Sham... 
Electronic structure | Condensed matter | Quantum chemistry | Computation | Mathematical analysis | Electronics | Mathematical models | Representations
Journal Article
No results were found for your search.

Cannot display more than 1000 results, please narrow the terms of your search.