| A. Laref and GY. Guo | Magnetism of Fe/BN-Nanotube Hybrid Structure
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| N. Bonini, A. Kokalj, Carlo Sbraccia, S. Gironcoli and S. Baroni | Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111)
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| N. Mounet, N. Bonini and N. Marzari | Structural, vibrational and thermodynamical properties of carbon allotropes from first-principles: form graphite to nanotubes
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| P. Umari, A. J. Williamson, G. Galli and N. Marzari | Dielectric Response of Periodic Systems from Quantum Monte Carlo Calculations
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| M. Koentopp, F. Evers, F. Weigend and K. Burke | Molecular conductance at finite voltage: bias driven evolution of Kohn-Sham orbitals
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| B. Kozinsky and N. Marzari | Dielectric properties of single-wall carbon nanotubes from first-principles
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| K. N. Kudin and R. Car | Free energy profile along a discretized reaction path via the hyperplane constraint force and torque
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| S. M. Nakhmanson, K. M. Rabe and D. Vanderbilt | Polarization enhancement in two- and three-component ferroelectric superlattices
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| Q. Niu | Berry phase and the anomalous Hall effect
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| D. Scherlis, M. Cococcioni, P. Sit and N. Marzari | Multiplet splittings in organometallic compunds: a GGA+U approach
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| P. H.-L. Sit. M. Cococcioni and N. Marzari | Electron-transfer diabatic free-energy surfaces from first-principles molecular dynamics
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| A. Zayak, K. M. Rabe, X. Huang and J. B. Neaton | Electronic structure and magnetism of SrRuO3 under epitaxial strain
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| M. van Faasen, R. van Leewun and P. de Boeij | Excitation response properties of polymers and molecules using time-dependent current-DFT
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| D. R. Trinkle, R. G. Hennig and J. W. Wilkins | Martensitic phase transitions in Titanium at the atomic length scale.
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| O. Dieguez and D. Vanderbilt | First-principles simulations at constant electric polarization
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| I. Dabo, A. Wieckowski and N. Marzari | Vibrational Recognition of CO adsorption sites on transition metal surfaces
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| J. B. Neaton, M. S. Hybertsen and S. G. Louie | Correlation and electronic level alignment at metal-molecule interfaces: benzene on graphite
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| Y.-S. Lee and N. Marzari | Engineering the electronic structure and transport properties of carbon nanotubes via sidewall chemical functionalizations: a first-principle approach
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| K. P. Driver, W. D. Parker, P. R. Peterson, R. G. Hennig, J. W. Wilkins and C. J. Umrigar | Diffusion Monte Carlo Study of Single-, Di- and Tri-Interstitials in Silicon
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| B. Clark and D. Ceperley | Calculation of off-diagonal long range order in Bulk 4He
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| E. N. Welch, K. R. A. Hazzard and J. W. Wilkins | Anharmonic effects in self-diffusion coefficients of Nickel
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| K. J. Conley an N. A. W. Holzwarth | A four-component relativistic PAW Method
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| J. Shumway and M. Gilbert | Path integral Monte Carlo simulations of nanowires and quantum point contacts
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| M. Casula, C. Filippi and S. Sorella | Lattice regularized diffusion Monte Carlo
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| Y.-H. Shin, I. Grinberg, I-W. Chen and A. M. Rappe | Nucleation and growth mechanism of ferroelectric domain-wall motion
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| T. Kinoshita, R. J. Bartlett and O. Hino | Finite expectation value coupled cluster method
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| W. Ku, C.-C. Lee and B. C. Larson | Electronic symmetry breaking probed via local in-gap excitations in NiO and CoO: application of first-principles Wannier functionsto linear response of strongly correlated systems
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| D. Scherlis, M. Cococcioni, J.-L. Fatteberg, F. Gygi and N. Marzari | Stacking of conjugated oligomers and polymers in vacuum and in solution from first-principles
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| D. Volja, W. Yin, K. J. Thomas and W. Ku | Lattice, Charge, Spin, and Orbital Ordering of Insulating La0.5Ca0.5MnO3
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| J. Bennett and A. M. Rappe | Opium generated pseudopotentials
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| Y. Du and J. W. Wilkins | From point defects to the extended structure in Si
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| T. Kinoshita, O. Hino, R. J. Bartlett | Coupled cluster method tailored by configuration interaction
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| O. Hino, H. Wang and G. Chan | Hartree-Fock calculation of molecular wires via non-equilibrium Green's function approach
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| A. George, R. Harris, V. Mogallapu, Y.Abraham, L. Atkinson and J. D. Schmitt | DYNEVA: Electronic eigenvalues descriptors derived from quantum molecular dynamics
|
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| D. Shin and J. Shumway | Fixed-phase path integral monte carlo simulations of quantum dots in magnetic fields
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| T. Yanai and G. K.-L. Chan | Canonical mean field theory
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| A. C. Cancio and M. Y. Chou | Empirical Laplacian-based model of the adiabatic exchange-correlation energy density in Si
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| P. Tang, N. A. W. Holzwarth and F. R. Salsbury, Jr | The electronic structure of zeta-BEDT-TTF.PF6 a comparison of self-consistent field and Hubbard model analyses
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| K. H. Khoo, J. B. Neaton and S. G. Louie | First-principles study of the conductance of hydrogen-decorated nanojunctions
|
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| P. Tangney, S. B. Fahy, M. L. Cohen and S. G. Louie | Velocity dependence of sliding friction between concentric nanotubes
|
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| K. Delaney, D. Ceperley and C. Pierleoni | Coupled Electron-Ion Monte Carlo Study of Hydrogen
|
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| S. Mason, I. Grinberg and A. M. Rappe | Orbital-specific contributions to chemisorption
|
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| B. Wood and N. Marzari | Dynamics and thermodynamics of superionic materials: the case of alpha-AgI
|
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| L. Yang, C. D. Sparatu, S. G. Louie and M.-Y. Chou | Exitonic and optical absorption of the silicon nanowire
|
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| M. Dion and K. Burke | Scaling in time dependent current density functional theory
|
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| M. Y. Antipin, K. A. Lyssenko, H. A. Karapetyan and A. M. Petrosyan | Electron density distribution in N-oxalyl-L-arginine (nola) crystal
|
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| A. D. Guclu and C. J. Umrigar | Quantum Monte Carlo study of composite fermions in quantum dots
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| nu-ESPRESSO Deveplopment Team | The nu-ESPRESSO deveplopment project
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| M. Nunez and M. B. Nardelli | Tuning the Schottky barrier height at interfaces between metals and crystalline oxides
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| P. D. Haynes, A. A. Mostofi, M. C. Payne and C.-K. Skylaris | ONETEP: Linear Scaling DFT with plane-waves: methods and applications | S. J. Thompson and S. P. Lewis | A Theoretical Study of Copper Adsorption on the (110) Surface of TiO2
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| K. P. Esler Jr, B. K. Clark and D. M. Ceperley | PIMC for Heavy Atoms with Pseudo-Hamiltonians
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| P. W. Ayers and J. S. M. Anderson | Fukui Functions in Dewar molecules
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| W.-G. Yin, D. Volja and W. Ku | A first-principles approach to effective Hamiltonian for strongly correlated electron materials: Study of orbial ordering in LaMnO3
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| H. J. Choi, S. G. Louie and M. L. Cohen | Structures and electronic structures of K3C60 monolayers
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| C. J. Umrigar and C. Filippi | Energy and variance optimization of many-body wave functions
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| A. Zhang and S. P. Lewis | Structural, vibrational and electronic analysis of titanium-carbide nanocrystals
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| K. Kim, P. A. Graf, E. Alldredge, L.-W. Wang, G. L. W. Hart and W. B. Jones | Atomistic material design by optimization for semiconductor nanostructures
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| X. Wang and D. Vanderbilt | First-principles calculation of Born effective charges and dielectric constants in finite electric fields via Berry phase approach
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