References of "Physical Review B - Condensed Matter and Materials Physics"
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See detailNature of heat in strongly coupled open quantum systems
Esposito, Massimiliano UL; Ochoa, M. A.; Galperin, M.

in Physical Review B - Condensed Matter and Materials Physics (2015), 92(23),

We show that any heat definition expressed as an energy change in the reservoir energy plus any fraction of the system-reservoir interaction is not an exact differential when evaluated along reversible ... [more ▼]

We show that any heat definition expressed as an energy change in the reservoir energy plus any fraction of the system-reservoir interaction is not an exact differential when evaluated along reversible isothermal transformations, except when that fraction is zero. Even in that latter case the reversible heat divided by temperature, namely entropy, does not satisfy the third law of thermodynamics and diverges in the low temperature limit. These results are found within the framework of nonequilibrium Green functions (NEGF) using a single level quantum dot strongly coupled to fermionic reservoirs and subjected to a time-dependent protocol modulating the dot energy as well as the dot-reservoir coupling strength. © 2015 American Physical Society. [less ▲]

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See detailQuantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111)
Mercurio, G.; Maurer, R. J.; Liu, W. et al

in Physical Review B - Condensed Matter and Materials Physics (2013), 88(3),

The adsorption structure of the molecular switch azobenzene on Ag(111) is investigated by a combination of normal incidence x-ray standing waves and dispersion-corrected density functional theory. The ... [more ▼]

The adsorption structure of the molecular switch azobenzene on Ag(111) is investigated by a combination of normal incidence x-ray standing waves and dispersion-corrected density functional theory. The inclusion of nonlocal collective substrate response (screening) in the dispersion correction improves the description of dense monolayers of azobenzene, which exhibit a substantial torsion of the molecule. Nevertheless, for a quantitative agreement with experiment explicit consideration of the effect of vibrational mode anharmonicity on the adsorption geometry is crucial. © 2013 American Physical Society. [less ▲]

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See detailPopular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems
Tkatchenko, Alexandre UL; Von Lilienfeld, O. A.

in Physical Review B - Condensed Matter and Materials Physics (2008), 78(4),

We find spuriously large repulsive many-body contributions to binding energies of rare gas systems for the first three rungs of "Jacob's Ladder" within Kohn-Sham density functional theory. While the ... [more ▼]

We find spuriously large repulsive many-body contributions to binding energies of rare gas systems for the first three rungs of "Jacob's Ladder" within Kohn-Sham density functional theory. While the description of van der Waals dimers is consistently improved by the pairwise London C6 / R6 correction, inclusion of a corresponding three-body Axilrod-Teller C9 / R9 term only increases the repulsive error. Our conclusions based on extensive solid state and molecular electronic structure calculations are particularly relevant for condensed phase van der Waals systems. © 2008 The American Physical Society. [less ▲]

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See detailCommensurate monolayers on surfaces: Geometry and ground states
Tkatchenko, Alexandre UL

in Physical Review B - Condensed Matter and Materials Physics (2007), 75(23),

We present a procedure for the generation of all rigid commensurate monolayer-surface structures of a given symmetry, up to a certain number of adsorbate particles, Nads, in the unit cell. It is shown ... [more ▼]

We present a procedure for the generation of all rigid commensurate monolayer-surface structures of a given symmetry, up to a certain number of adsorbate particles, Nads, in the unit cell. It is shown that the minimum energy structures in each unit cell are related to a well-defined sequence of Fourier terms of the single-particle-surface potential. This fact allows the prediction of stable commensurate monolayer-surface structures with the only knowledge of Fourier coefficients of the atom-surface potential. The impact of the presented theory for theoretical and experimental determination of atomic and molecular monolayer ground states, as well as its extension to higher dimensions (i.e., for intercalated crystals), is discussed. © 2007 The American Physical Society. [less ▲]

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See detailComprehensive study of the potential energy surface minima of a monolayer on (111) surface
Tkatchenko, Alexandre UL

in Physical Review B - Condensed Matter and Materials Physics (2007), 75(8),

The potential energy landscape of a monolayer adsorbed on well-ordered (111) surface is analyzed for periodic cells with a variable number of adsorbate (Nads) and substrate (Nsub) particles. The atom ... [more ▼]

The potential energy landscape of a monolayer adsorbed on well-ordered (111) surface is analyzed for periodic cells with a variable number of adsorbate (Nads) and substrate (Nsub) particles. The atom-surface potential is described by the first Fourier series term with variable corrugation, while the lateral interaction in the monolayer is modeled by a repulsive exponential term. Special attention is devoted to the determination of the total number of minima for given Nads and Nsub and the probability of relaxation to the global minimum in each of the unit cells, as well as the construction of the lowest energy versus coverage curve as a function of the atom-surface potential corrugation. We find that the global appearance of the energy landscape in the majority of the unit cells is particularly simple, characterized by the global minimum positioned in a very wide basin and the high-energy minima forming a tail structure. However, this rule is broken for several unit cells when the corrugation of the atom-surface potential becomes large, making the location of the global minimum a rather difficult task. Despite the simplicity of our model, phase transitions from commensurate to striped incommensurate to hexagonal incommensurate rotated structures are observed. © 2007 The American Physical Society. [less ▲]

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See detailRole of high-order Fourier terms for stability of monolayer-surface structures: Numerical simulations
Tkatchenko, Alexandre UL

in Physical Review B - Condensed Matter and Materials Physics (2006), 74(23),

The role of high-order atom-surface Fourier terms is analyzed for the monolayer with coverage θ= 3 7 on (111) surface in cells with variable number of adsorbate atoms, allowed to relax to obtain the ... [more ▼]

The role of high-order atom-surface Fourier terms is analyzed for the monolayer with coverage θ= 3 7 on (111) surface in cells with variable number of adsorbate atoms, allowed to relax to obtain the global minimum in each of the unit cells. A Fourier expansion with one or two shells of reciprocal cell vectors is used and three different models for the lateral interactions in the monolayer are tested, from purely repulsive to a real HFD-B2 potential. It is found that the simple commensurate (7x7) R19.1° three-atom structure is the most stable only when the contribution of the second Fourier term is included. In contrast to the conventional view, higher corrugation of the single-term Fourier model favors incommensurability. Evidence is collected that the high-order Fourier terms are mandatory for the stabilization of commensurate structures of an infinite monolayer. © 2006 The American Physical Society. [less ▲]

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