Ab initio molecular simulations with numeric atom-centered orbitals

Volker Blüm, Ralf Gehrke, Felix Hanke, +5

Computer Physics Communications

EngineeringComputational ChemistryChemistryNumeric Atom-centered OrbitalsEnergy Minimization +14

Efficient integration for all-electron electronic structure calculation using numeric basis functions

Ville Havu, Volker Blüm, P. Havu, +1

Journal of Computational Physics

Numerical AnalysisElectrical EngineeringNumerical ComputationEngineeringPhysics +9

Core level binding energies of functionalized and defective graphene

Toma Susi, Markus Kaukonen, P. Havu, +3

Beilstein Journal of Nanotechnology

Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory

P. Havu, Volker Blüm, Ville Havu, +2

Physical Review B

EngineeringComputational ChemistryElectronic StructureElectron SpectroscopyQuantum Materials +15

Nonequilibrium electron transport in two-dimensional nanostructures modeled using Green’s functions and the finite-element method

P. Havu, Ville Havu, M. J. Puska, +1

Physical Review B

EngineeringComputational Nanostructure ModelingNonequilibrium Electron TransportCharge TransportBoundary Conditions +19

Spin-dependent electron transport through a magnetic resonant tunneling diode

P. Havu, Noora Tuomisto, R. Väänänen, +2

Physical Review B

SpintronicsMagnetismElectrical EngineeringFunction FormalismEngineering +11

Interfacial oxide growth at silicon∕high-k oxide interfaces: First principles modeling of the Si–HfO2 interface

M. H. Hakala, Adam S. Foster, Jacob Gavartin, +3

Journal of Applied Physics

Materials ScienceEngineeringOxide ElectronicsSurface ScienceApplied Physics +10

Electron transport through quantum wires and point contacts

P. Havu, M. J. Puska, R. M. Nieminen, +1

Physical Review B

Conductance oscillations in metallic nanocontacts

P. Havu, T. Torsti, M. J. Puska, +1

Physical review. B, Condensed matter

Materials ScienceSolid-state IonicMetal Chain CompoundEngineeringPhysics +13

Lennard‐Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations

Maria Kaukonen, Andris Guļāns, P. Havu, +1

Journal of Computational Chemistry