Climbing the first principle carbon hill

Climbing the first-principle Carbon Hill
Two classes of material-surface systems stand out in terms their role of facillitating controlled experiments and thus accelerating understanding in condensed matter physics:
    * All-carbon materials: graphene, graphene systems, graphitics, and their derivatives; We collective refer to these as Carbon Hill since these materials also offer exciting possibilities for development of new electronics and hence a possible alternative to silicon technology.
    * Ultra-clean, well-characterized surfaces; in particular noble-metal surfaces investigated in in ultra-high vacuum and probed by, for example, scanning-tunneling microscopy (STM) or other surface-sensitive experimental techniques.
The importance of the first class systems has recently been highlighted by a Nobel Prize in physics for the discovery of graphene; the importance of the second class of system is the wealth of possibilities for STM probing and other precise characterization techniques such well-defined surface systems permits. Both classes of systems therefore defined exciting opportunities to develop science through a careful experiment-theory calibration.
First-principle calculations have long played an indispensible role in general materials physics but have had difficulties describing both the graphitics (or more generally) supramolecular problems, and most physisorption problems. This is because such systems are sparse, i.e., the materials have important regions with a sparse distribution of electrons.
Role of van der Waals forces on the Carbon Hill
Starting (mainly) from surface-physics theory, being electron density functional theory (DFT) developers, and recognizing the imperative need for a close experiment-theory comparison, we have at Chalmers and GU had a long-standing involvement with the both classes of systems.
Of special importance for a new parameter-free and predictive theoretical account of both classes of materials-surface systems is the development of a new approach, for efficient DFT investigations of sparse-matter problems: the van der Waals Density Functional (vdW-DF) method. This method is developed in a long-standing transatlantic collaboration with key contributions from the Rutgers research group of David C. Langreth (Rutgers), and form the Chalmers research groups of Elsebeth Schröder, of Bengt I. Lundqvist, and of Per Hyldgaard. We also separately maintain an overview of Chalmers-based vdW-DF contributions since the range of vdW-DF applications is not limited to carbon materials but extends to the very broad class of spare matter, materials with important voids in the electron distributions.
The vdW-DF method not only provides a first parameter-free quantum-physical account of the Carbon Hill and molecular adsorbate on metal surface problems. Graphene and Graphitics also holds a special role in driving the development and implementations of vdW-DF. In fact, it was the question "what drives the assembly of individual (graphene) sheets into graphite?" which got us started on doing a full implemention of the vdW-DF method in regular state-of-the-art DFT calculation schemes (and later in the codes themselves) early in the new millenium.
Gallery of first-principle carbon hill results
Reflecting also on the key importance of both classes of exciting materials-surface systems, we summarize below our key First-Principle Carbon Hill results while we refer to a separate presentation of a corresponding First-Principle insight on noble-metal and other surface webpage. At both of these websites we collect contributions that have an address at the above-mentioned (vdW-DF developing) Chalmers research groups
Project members
​Per Hyldgaard, Elsebeth Schröder, Bengt I Lundqvist, David C Langreth
Publications

Invited Reviews on the vdW-DF method and on graphene and graphitics systems

Density-functional bridge between surfaces and interfaces,
(Lundqvist et al) Surface Science 493, 253 (2001).
(preprint).
Contains, among other things, our first (2001) presentation of vdW-DF study of binding of graphene.

Bridging between micro- and macroscales of materials by mesoscopic models,
(Lundqvist et al) Computational Materials Science 24, 1 (2002).
(preprint).

Van der Waals Density Functional Theory with Applications
(Langreth, Dion, Rydberg, Schröder, Hyldgaard, Lundqvist) International Journal of Quantum Chemistry 101, 599 (2005).
preprint

A density functional for sparse matter,
(Langreth et al) Journal of Physics: Condensed Matter 21, 084203 (2009).
Copyright (2009) by IoP.
The latest of a series of invited reviews on the van der Waals density functional (vdW-DF) method.

Density functional theory: Details of the vdW-DF method

Van der Waals Density Functional for Layered Structures,
(Rydberg, Dion, Jacobson, Schröder, Hyldgaard, Simak, Langreth, Lundqvist) Physical Review Letter 91, 126402 (2003).
Copyright (2003) by the American Physical Society.

Van der Waals Density Functional for General Geometries,
(Dion, Rydberg, Schröder, Lundqvist, and Langreth) Physical Review Letters 92, 246401 (2004).
Copyright (2004) by the American Physical Society.
Erratum

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond,
(Thonhauser, Cooper, Li, Puzder, Hyldgaard, and Langreth) Physical Review B 76, 125112 (2007).
Copyright (2007) by the American Physical Society.

Higher-accuracy van der Waals density functional,
(Lee, Murray, Kong, Lundqvist, and Langreth) Physical Review B 82, 081101(R) (2010).

Structure and binding in crystals of cage-like molecules: hexamine and platonic hydrocarbons,
(Berland and Hyldgaard) Journal of Chemical Physics 132, 134705 (2010).
cond-mat/1010.1487.

An analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride and graphene,
(Berland and Hyldgaard) Physical Review B 87, 205421 (in 2013).
Copyright (2013) by American Physical Society.

Density functional theory: vdW-DF implementation, benchmarking and computational strategy papers

Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite,
(Chakarova-Käck, Schröder, Lundqvist, and Langreth) Physical Review Letters 96 (2006) 146107.
Copyright (2006) by the American Physical Society.

Potassium intercalation in graphite: A van der Waals density-functional study
(Ziambaras, Kleis, Schröder, and Hyldgaard) Physical Review B 76, 155425 (2007).
Copyright (2007) by the American Physical Society.

Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results
(Kleis, Hyldgaard, and Schröder) Physical Review B 77, 205422 (2008).
Copyright (2008) by the American Physical Society.
The article was selected to simultaneously appear in the June 2, 2008 issue of the AIP/APS Virtual Journal of Nanoscale Science & Technology.

Role of van der Waals bonding in the layered oxide V2O5: First-principles density-functional calculations,
(Londero and Schröder) Physical Review B 82, 054116 (2010).
Copyright (2010) by American Physical Society.

Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory,
(Chakarova-Käck, Vojvodic, Kleis, Hyldgaard, and Schröder) New J. of Phys. 12, 013017 (2010).


van der Waals density functional calculations of binding in molecular crystals,
(Berland, Borck, and Hyldgaard) Computational Physics Communications 182, 1800 (2011).
cond-mat/1007.3305.

Vanadium pentoxide (V2O5): a van der Waals density functional study,
(Londero and Schröder) Computer Physics Communications 182, 1805 (2011).

Evaluation of a density functional with account of van der Waals forces using experimental data of H2 physisorption on Cu(111)
(Lee, Kelkkanen, Berland, Andersson, Langreth, Schröder, Lundqvist, and Hyldgaard) Physical Review B 84, 193408 (2011).
Copyright (2011) by American Physical Society.

Physisorption of nucleobases on graphene: a comparative van der Waals study,
(Le, Kara, Hyldgaard, S. Schröder, and T.S. Rahman) Journal of Physics:Condensed Matter 24, 424210 (2012).
Copyright (2012) by IoP.

Benchmarking van der Waals density functionals with experimental data: potential energy curves for H2 molecules on Cu(111), (100), and (110) surfaces
(Lee, Berland, Yoon, Andersson, Schröder, Hyldgaard, and Lundqvist) Journal of Physics:Condensed Matter 24, 424213 (2012).
Copyright (2012) by IoP.

A Harris-type van der Waals density functional scheme,
(Berland, Londero, Schröder, and Hyldgaard) submitted to Physical Review B (in 2013).
cond-mat/1303.3762.

A van der Waals density functional mapping of attraction in DNA dimers,
(Londero, Hyldgaard, and Schröder) to be submitted (in 2013).
cond-mat/1304.1936.

Within and beyond canonical-ensemble ground-state density functional theory: thermodynamics and nonequilibrium tunneling

Ab initio thermodynamics of deposition growth: surface terminations of CVD titanium carbide and nitride,
(Rohrer and Hyldgaard) Physical Review B 82, 045415 (2010).
Copyright (2010) by American Physical Society.

Graphene Nanogab for Gate Tunable Quantum Coherent Single Molecule Electronics ,
(Bergvall, Berland, Hyldgaard, Kubatkin, and Löfwander) Physical Review B 84, 155451 (2011).
cond-mat/1108.4571.

Nonequilibrium thermodynamics of interacting tunneling transport: variational grand potential, universal density functional description, and nature of forces,
(Hyldgaard) Journal of Physics:Condensed Matter 24, 424219 (2012).
Copyright (2012) by IoP.
cond-mat/1108.4536.

Graphene and graphene-related systems

Van der Waals Density Functional for Layered Structures,
(Rydberg, Dion, Jacobson, Schröder, Hyldgaard, Simak, Langreth, Lundqvist) Physical Review Letter 91, 126402 (2003).
Copyright (2003) by the American Physical Society.

Hydrogen dynamics in magnesium and graphite,
Computational Materials Science 24, 273 (2002).
(preprint).

Hard numbers on soft matter,
(Rydberg, Jacobson, Hyldgaard, Simak, Lundqvist, and Langreth) Surface Science 532-535, 606-610 (2003).
(preprint).

Potassium intercalation in graphite: A van der Waals density-functional study
(Ziambaras, Kleis, Schröder, and Hyldgaard) Physical Review B 76, 155425 (2007).
Copyright (2007) by the American Physical Society.

A van der Waals density functional study of adenine on graphite: Single molecular adsorption and overlayer binding
(Berland, Chakarova-Käck, Cooper, Langreth, and Schröder) Journal of Physics: Condensed Matter 23, 135001 (2011).
cond-mat/1009.5793.

Stacking and band structure of van der Waals bonded graphane multilayers ,
(Rohrer and Hyldgaard) Physical Review B 83, 165423 (2011).
cond-mat/1010.2925.

An analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride and graphene,
(Berland and Hyldgaard) Physical Review B , 205421 (in 2013).
Copyright (2013) by the American Physical Society.

Nanotubes, polymers, and biopolymer (DNA) systems

The van der Waals Interactions of Concentric Nanotubes,
(Schröder and Hyldgaard) Surface Science 532, 880-885 (2003).

van der Waals Interactions of Parallel and Concentric Nanotubes,
(Schröder and Hyldgaard) Materials Science and Engineering C 23, 721 (2003).
cond-mat/0307017.

Van der Waals interaction of parallel polymers and nanotubes
(Kleis, Hyldgaard, and Schröder) Computational Materials Science 33 (2005) 192.
cond-mat/0407107.

Van der Waals interaction of simple, parallel polymers,
(Kleis and Schröder) Journal of Chemical Physics 122 (2005) 164902.

Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure,
(Kleis, Lundqvist, Langreth, Schröder) Physical Review B 76 (2007) 100201(R).
Copyright (2007) by the American Physical Society.

Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results
(Kleis, Hyldgaard, and Schröder) Physical Review B 77, 205422 (2008).
Copyright (2008) by the American Physical Society.
The article was selected to simultaneously appear in the June 2, 2008 issue of the AIP/APS Virtual Journal of Nanoscale Science & Technology.

Stacking Interactions and the Twist of DNA
(Cooper, Thonhauser, Puzder, Schröder, Lundqvist, and Langreth) Journal of the American Chemical Society 130 (2008) 1304.

A van der Waals density functional mapping of attraction in DNA dimers,
(Londero, Hyldgaard, and Schröder) to be submitted (in 2013). cond-mat/1304.1936.

Molecular dimers, crystals, and Buckyball systems

van der Waals interactions of the benzene dimer: towards treatment of polycyclic aromatic hydrocarbon dimers
(Chakarova-Käck and Schröder) Materials Science and Engineering C 25 (2005) 787.
cond-mat/0406549.

van der Waals interactions of polycyclic aromatic hydrocarbon dimers,
(Chakarova-Käck and Schröder) Journal of Chemical Physics 122 (2005) 054102.


Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory,
(Chakarova-Käck, Vojvodic, Kleis, Hyldgaard, and Schröder) New Journal of Physics 12, 013017 (2010).

van der Waals density functional calculations of binding in molecular crystals,
(Berland, Borck, and Hyldgaard) Computational Physics Communications 182, 1800 (2011).
cond-mat/1007.3305.

A Harris-type van der Waals density functional scheme,
(Berland, Londero, Schröder, and Hyldgaard) submitted to Physical Review B (in 2013).
cond-mat/1303.3762.

Surface-bonding of molecules: benzene, acenes, PAHs and their derivatives

Adsorption of phenol on graphite(0001) and α-Al2O3(0001): Nature of van der Waals bonds from first-principles calculations
(Chakarova-Käck, Borck, Schröder, Lundqvist) Physical Review B 74 (2006) 155402.
Copyright (2006) by the American Physical Society.

Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111),
(Berland, Einstein, and Hyldgaard) Physical Review B 80, 155431 (2009).
Copyright (2009) by the American Physical Society.

Effective Elastic Properties of a Molecular Monolayer at a Metal Surface ,
(Sun, Kim, Le, Borck, Berland, Kim, Lu, Luo, Cheng, Einstein, Rahman, Hyldgaard, Bartels) Physical Review B 82, 201410(R) (2010).
Copyright (2010) by the American Physical Society.

A van der Waals density functional study of adenine on graphite: Single molecular adsorption and overlayer binding ,
(Berland, Chakarova-Käck, Cooper, Langreth, and Schröder) Journal of Physics:Condensed Matter 23, 135001 (2011).
cond-mat/1009.5793.

Do two-dimensional "Noble Gas Atoms" Produce Molecular Honeycombs at a Metal Surface,
(Wyrick, Kim, Sun, Cheng, Lu, Zhu, Berland, Kim, Rotenberg, M. Luo, Hyldgaard, Einstein, Bartels) Nano Letters 11, 2944 (2011).

NanoIC innovation program: Graphene, and carbon-system, abchoring, formation and binding

The NanoIC research and the technology patent

Self-Organized One-Dimensional Electron Systems on a Low-Symmetry Oxide Surface
(Razaznejad, Ruberto, Hyldgaard and Lundqvist) Physical Review Letters 90, 236803 (2003).
Copyright (2003) by the American Physical Society.

One-dimensional electron systems for anchoring growth of carbon nanostructures,
(Hyldgaard, Jacobson, Ruberto, Razaznejad, and Lundqvist) Computational Materials Science 33, 356 (2005).

Relative stability of 6H-SiC(0001) surface terminations and formation of graphene overlayers by Si evaporation
(Rohrer and Hyldgaard) Submitted to Physical Review B (in 2011).
cond-mat/1102.2111.

Published: Mon 28 Oct 2013.