0000000000380070

AUTHOR

Carsten Rostgaard

showing 4 related works from this author

Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.

2009

We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys containing 1 alkali metal atom, Li, Na, or K M1; and 1 alkali, alkaline earth or 3d / 4d transition metal atom M2 plus two to five BH4  groups, i.e., M1M2BH42‐5, using a number of model structures with trigonal, tetrahedral, octahedral, and free coordination of the metal borohydride complexes. Of the over 700 investigated structures, about 20 were predicted to form potentially stable alloys with promising decomposition energies. The M1Al/ Mn/ FeBH44, Li/ NaZnBH43, and Na/ KNi/ CoBH43 alloys are …

Inorganic chemistryGeneral Physics and Astronomy02 engineering and technologyab initio calculations ; aluminium alloys ; boron alloys ; cobalt alloys ; decomposition ; density functional theory ; electronic structure ; hydrogen ; hydrogen storage ; iron alloys ; lithium alloys ; manganese alloys ; nickel alloys ; niobium alloys ; potassium alloys ; rhodium alloys ; sodium alloys ; thermodynamics ; zinc alloysMaterialeforskning010402 general chemistryBorohydride01 natural sciences7. Clean energyMetalHydrogen storagechemistry.chemical_compoundMaterials and systems for energy storageTransition metalAb initio quantum chemistry methodsMaterialer og systemer til energilagringPhysical and Theoretical ChemistryMaterials research021001 nanoscience & nanotechnologyAlkali metal0104 chemical scienceschemistryvisual_artvisual_art.visual_art_mediumPhysical chemistryDensity functional theory0210 nano-technologyTernary operationThe Journal of chemical physics
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Time-dependent density-functional theory in the projector augmented-wave method

2008

We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids. The two technically very different methods are compared in the linear-response regime where we found perfect agreement in the calculated photoabsorption spectra. We discuss the strengths and weaknesses of the two methods as well as their convergence properties. We demonstrate different applications of the methods by calculating excitation energies and excited state Born–Oppenheimer potential surfaces for a set of atoms and molecules with the linear-response method and by calculating nonlinear e…

ELECTRONIC EXCITATIONStime propagationGeneral Physics and AstronomySpectral linelaw.inventionlinear responseATOMSlawQuantum mechanicsSPECTRAPhysical and Theoretical ChemistryEXCHANGEEQUATIONSPhysicsREAL-TIMEPhysicsAtoms in moleculesTime-dependent density functional theorytime-dependent density-functional theoryNonlinear systemProjectorRESPONSE THEORYphotoabsorptionExcited statenon-linear responseProjector augmented wave methodDensity functional theoryCLUSTERSAPPROXIMATION
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Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.

2011

Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector augmented-wave (PAW) method as implemented in the GPAW program package (https://wiki.fysik.dtu.dk/gpaw) using a uniform real-space grid representation of the electronic wavefunctions. Compared to more traditional plane wave or localized basis set approaches, real-space grids offer several advantages, most notably good computational scalability an…

Materials scienceCondensed Matter PhysicsGridComputational sciencelaw.inventionMany-body problemProjectorlawQuantum mechanicsConvergence (routing)Projector augmented wave methodGeneral Materials ScienceDensity functional theoryRepresentation (mathematics)Basis setJournal of physics. Condensed matter : an Institute of Physics journal
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Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions

2011

The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, or amino anchoring groups is calculated using nonequilibrium Green functions in combination with the fully self-consistent GW approximation for exchange and correlation. The calculated conductance of benzenedithiol and benzenediamine is one-fifth that predicted by standard density functional theory (DFT), in very good agreement with experiments. In contrast, the widely studied benzenedithiolate structure is found to have a significantly higher conductance due to the unsaturated sulfur bonds. These findings suggest that more complex gold-thiolate structures where the thiolate anchors are chemic…

GW approximationMaterials scienceYield (chemistry)Non-equilibrium thermodynamicsConductanceMoleculeDensity functional theoryAtomic physicsCondensed Matter PhysicsMolecular physicsQuantum tunnellingEnergy (signal processing)Electronic Optical and Magnetic MaterialsPhysical Review B
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