Works matching IS 03701972 AND DT 2000 AND VI 217 AND IP 1

Results: 34

Linear Scaling ab initio Calculations in Nanoscale Materials with SIESTA.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 335, doi. 10.1002/(SICI)1521-3951(200001)217:1<335::AID-PSSB335>3.0.CO;2-Z

By:

Ordejón, Pablo

Publication type:

Article

Calculation of Electronic States in Semiconductor Heterostructures with an Empirical spds* Tight-Binding Model.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 449, doi. 10.1002/(SICI)1521-3951(200001)217:1<449::AID-PSSB449>3.0.CO;2-B

By:

Scholz, R.;
Jancu, J.-M.;
Beltram, F.;
Bassani, F.

Publication type:

Article

A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 357, doi. 10.1002/(SICI)1521-3951(200001)217:1<357::AID-PSSB357>3.0.CO;2-J

By:

Elstner, M.;
Frauenheim, Th.;
Kaxiras, E.;
Seifert, G.;
Suhai, S.

Publication type:

Article

Electronic Structure Methods for Predicting the Properties of Materials: Grids in Space.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 173, doi. 10.1002/(SICI)1521-3951(200001)217:1<173::AID-PSSB173>3.0.CO;2-Z

By:

Chelikowsky, J.R.;
Saad, Y.;
Öğüt, S.;
Vasiliev, I.;
Stathopoulos, A.

Publication type:

Article

Choosing Models for Solids.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 9, doi. 10.1002/(SICI)1521-3951(200001)217:1<9::AID-PSSB9>3.0.CO;2-6

By:

Deák, P.

Publication type:

Article

Comparison of Simulation Methods for Organic Molecular Systems: Porphyrin Stacks.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 565, doi. 10.1002/(SICI)1521-3951(200001)217:1<565::AID-PSSB565>3.0.CO;2-F

By:

Sala, F. Della;
Widany, J.;
Frauenheim, Th.

Publication type:

Article

Structures, Energetics and Electronic Properties of Complex III-V Semiconductor Systems.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 473, doi. 10.1002/(SICI)1521-3951(200001)217:1<473::AID-PSSB473>3.0.CO;2-N

By:

Haugk, M.;
Elsner, J.;
Frauenheim, Th.;
Staab, T.E.M.;
Latham, C.D.;
Jones, R.;
Leipner, H.S.;
Heine, T.;
Seifert, G.;
Sternberg, M.

Publication type:

Article

Structure and Isomerization in Alkali Halide Clusters.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 323, doi. 10.1002/(SICI)1521-3951(200001)217:1<323::AID-PSSB323>3.0.CO;2-A

By:

Ashman, C.;
Khanna, S.N.;
Pederson, M.R.

Publication type:

Article

Large-Scale Electronic Structure Calculations Using Linear Scaling Methods.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 231, doi. 10.1002/(SICI)1521-3951(200001)217:1<231::AID-PSSB231>3.0.CO;2-I

By:

Galli, G.

Publication type:

Article

Linear-Response Studies of the Electron-Phonon Interaction in Metals.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 419, doi. 10.1002/(SICI)1521-3951(200001)217:1<419::AID-PSSB419>3.0.CO;2-N

By:

Liu, A.Y.

Publication type:

Article

Electric Fields in Electronic Structure Calculations: Electric Polarizabilities and IR and Raman Spectra from First Principles.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 293, doi. 10.1002/(SICI)1521-3951(200001)217:1<293::AID-PSSB293>3.0.CO;2-N

By:

Jackson, K.

Publication type:

Article

Ab initio Molecular Dynamics Simulations of Reactions at Surfaces.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 389, doi. 10.1002/(SICI)1521-3951(200001)217:1<389::AID-PSSB389>3.0.CO;2-#

By:

Gross, A.

Publication type:

Article

Si Nanoparticles as a Model for Porous Si.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 641, doi. 10.1002/(SICI)1521-3951(200001)217:1<641::AID-PSSB641>3.0.CO;2-Z

By:

Caldas, M.J.

Publication type:

Article

Large-Scale Applications of Real-Space Multigrid Methods to Surfaces, Nanotubes, and Quantum Transport.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 685, doi. 10.1002/(SICI)1521-3951(200001)217:1<685::AID-PSSB685>3.0.CO;2-3

By:

Bernholc, J.;
Briggs, E.L.;
Bungaro, C.;
Buongiorno Nardelli, M.;
Fattebert, J.-L.;
Rapcewicz, K.;
Roland, C.;
Schmidt, W.G.;
Zhao, Q.

Publication type:

Article

Structure and Dynamics of Point Defects in Crystalline Silicon.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 513, doi. 10.1002/(SICI)1521-3951(200001)217:1<513::AID-PSSB513>3.0.CO;2-6

By:

Estreicher, S.K.

Publication type:

Article

Constant-Pressure Molecular Dynamics of Amorphous Si.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 461, doi. 10.1002/(SICI)1521-3951(200001)217:1<461::AID-PSSB461>3.0.CO;2-Z

By:

Urbassek, H.M.;
Klein, P.

Publication type:

Article

Ab initio Monte Carlo Investigations of Small Lithium Clusters.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 311, doi. 10.1002/(SICI)1521-3951(200001)217:1<311::AID-PSSB311>3.0.CO;2-M

By:

Srinivas, S.;
Jellinek, J.

Publication type:

Article

Modelling Carbon for Industry: Radiolytic Oxidation.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 429, doi. 10.1002/(SICI)1521-3951(200001)217:1<429::AID-PSSB429>3.0.CO;2-J

By:

Leary, P.;
Ewels, C.P.;
Heggie, M.I.;
Jones, R.;
Briddon, P.R.

Publication type:

Article

First-Principles Calculations of α-Alumina (0001) Surfaces Energies with and without Hydrogen.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 377, doi. 10.1002/(SICI)1521-3951(200001)217:1<377::AID-PSSB377>3.0.CO;2-B

By:

Tepesch, P.D.;
Quong, A.A.

Publication type:

Article

LDA Calculations Using a Basis of Gaussian Orbitals.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 131, doi. 10.1002/(SICI)1521-3951(200001)217:1<131::AID-PSSB131>3.0.CO;2-M

By:

Briddon, P.R.;
Jones, R.

Publication type:

Article

Strategies for Massively Parallel Local-Orbital-Based Electronic Structure Methods.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 197, doi. 10.1002/(SICI)1521-3951(200001)217:1<197::AID-PSSB197>3.0.CO;2-B

By:

Pederson, M.R.;
Porezag, D.V.;
Kortus, J.;
Patton, D.C.

Publication type:

Article

Semiconductor Nanostructures.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 703, doi. 10.1002/(SICI)1521-3951(200001)217:1<703::AID-PSSB703>3.0.CO;2-2

By:

Di Carlo, A.

Publication type:

Article

Modeling Brittle and Ductile Behavior of Solids from First-Principles Calculations.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 545, doi. 10.1002/(SICI)1521-3951(200001)217:1<545::AID-PSSB545>3.0.CO;2-N

By:

Waghmare, U.V.;
Kaxiras, E.;
Duesbery, M.S.

Publication type:

Article

Concurrent Coupling of Length Scales in Solid State Systems.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 251, doi. 10.1002/(SICI)1521-3951(200001)217:1<251::AID-PSSB251>3.0.CO;2-A

By:

Rudd, R.E.;
Broughton, J.Q.

Publication type:

Article

A Self-Consistent Charge Density-Functional Based Tight-Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 41, doi. 10.1002/(SICI)1521-3951(200001)217:1<41::AID-PSSB41>3.0.CO;2-V

By:

Frauenheim, Th.;
Seifert, G.;
Elsterner, M.;
Hajnal, Z.;
Jungnickel, G.;
Porezag, D.;
Suhai, S.;
Scholz, R.

Publication type:

Article

The Art and Science of an Analytic Potential.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 23, doi. 10.1002/(SICI)1521-3951(200001)217:1<23::AID-PSSB23>3.0.CO;2-N

By:

Brenner, D.W.

Publication type:

Article

The Periodic Hartree-Fock Method and Its Implementation in the Crystal Code.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 63, doi. 10.1002/(SICI)1521-3951(200001)217:1<63::AID-PSSB63>3.0.CO;2-F

By:

Dovesi, R.;
Orlando, R.;
Roetti, C.;
Pisani, C.;
Saunders, V.R.

Publication type:

Article

The Accuracy of the Pseudopotential Approximation within Density-Functional Theory.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 219, doi. 10.1002/(SICI)1521-3951(200001)217:1<219::AID-PSSB219>3.0.CO;2-V

By:

Porezag, D.;
Pederson, M.R.;
Liu, A.Y.

Publication type:

Article

An Introduction to the Third-Generation LMTO Method.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 89, doi. 10.1002/(SICI)1521-3951(200001)217:1<89::AID-PSSB89>3.0.CO;2-C

By:

Tank, R.W.;
Arcangeli, C.

Publication type:

Article

Paramagnetic Defects.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 665, doi. 10.1002/(SICI)1521-3951(200001)217:1<665::AID-PSSB665>3.0.CO;2-B

By:

Gerstmann, U.;
Amkreutz, M.;
Overhof, H.

Publication type:

Article

Superhard Materials.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 533, doi. 10.1002/(SICI)1521-3951(200001)217:1<533::AID-PSSB533>3.0.CO;2-Z

By:

Lowther, J.E.

Publication type:

Article

Quantum Mechanical Investigations on the Insertion Compounds of Early Transition Metal Oxides.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 577, doi. 10.1002/(SICI)1521-3951(200001)217:1<577::AID-PSSB577>3.0.CO;2-3

By:

Corà, F.;
Catlow, C.R.A.

Publication type:

Article

Metal Surfaces: Surface, Step and Kink Formation Energies.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 405, doi. 10.1002/(SICI)1521-3951(200001)217:1<405::AID-PSSB405>3.0.CO;2-6

By:

Kollár, J.;
Vitos, L.;
Johansson, B.;
Skriver, H.L.

Publication type:

Article

From Band Structures to Linear and Nonlinear Optical Spectra in Semiconductors.

Published in:

Physica Status Solidi (B), 2000, v. 217, n. 1, p. 599, doi. 10.1002/(SICI)1521-3951(200001)217:1<599::AID-PSSB599>3.0.CO;2-O

By:

Lambrecht, W.R.L.;
Rashkeev, S.N.

Publication type:

Article