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See detailInequalities Generalizing the Second Law of Thermodynamics for Transitions between Non-stationary States
Verley, Gatien UL; Chétrite, R.; Lacoste, D.

in Physical Review Letters (2012), 108

We discuss the consequences of a variant of the Hatano-Sasa relation in which a nonstationary distribution is used in place of the usual stationary one. We first show that this nonstationary distribution ... [more ▼]

We discuss the consequences of a variant of the Hatano-Sasa relation in which a nonstationary distribution is used in place of the usual stationary one. We first show that this nonstationary distribution is related to a difference of traffic between the direct and dual dynamics. With this formalism, we extend the definition of the adiabatic and nonadiabatic entropies introduced by M. Esposito and C. Van den Broeck in Phys. Rev. Lett. 104, 090601 (2010) for the stationary case. We also obtain interesting second-law-like inequalities for transitions between nonstationary states. [less ▲]

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See detailFour-jet production at the Large Hadron Collider at next-to-leading order in QCD
Bern, Z.; Diana, Giovanni UL; Dixon, L. J. et al

in Physical Review Letters (2012), 109(4), 042001

We present the cross sections for production of up to four jets at the Large Hadron Collider, at next-to-leading order in the QCD coupling. We use the BlackHat library in conjunction with SHERPA and a ... [more ▼]

We present the cross sections for production of up to four jets at the Large Hadron Collider, at next-to-leading order in the QCD coupling. We use the BlackHat library in conjunction with SHERPA and a recently developed algorithm for assembling primitive amplitudes into color-dressed amplitudes. We adopt the cuts used by ATLAS in their study of multijet events in pp collisions at √s=7  TeV. We include estimates of nonperturbative corrections and compare to ATLAS data. We store intermediate results in a framework that allows the inexpensive computation of additional results for different choices of scale or parton distributions. [less ▲]

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See detailFast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Rupp, Matthias; Tkatchenko, Alexandre UL; Mueller, Klaus-Robert et al

in PHYSICAL REVIEW LETTERS (2012), 108(5),

We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular ... [more ▼]

We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schrodinger equation is mapped onto a nonlinear statistical regression problem of reduced complexity. Regression models are trained on and compared to atomization energies computed with hybrid density-functional theory. Cross validation over more than seven thousand organic molecules yields a mean absolute error of similar to 10 kcal/mol. Applicability is demonstrated for the prediction of molecular atomization potential energy curves. [less ▲]

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See detailDensity-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems
Ruiz, Victor G.; Liu, Wei; Zojer, Egbert et al

in PHYSICAL REVIEW LETTERS (2012), 108(14),

The electronic properties and the function of hybrid inorganic-organic systems (HIOS) are intimately linked to their interface geometry. Here we show that the inclusion of the many-body collective ... [more ▼]

The electronic properties and the function of hybrid inorganic-organic systems (HIOS) are intimately linked to their interface geometry. Here we show that the inclusion of the many-body collective response of the substrate electrons inside the inorganic bulk enables us to reliably predict the HIOS geometries and energies. This is achieved by the combination of dispersion-corrected density-functional theory (the DFT+ van der Waals approach) [Phys. Rev. Lett. 102, 073005 (2009)], with the Lifshitz-Zaremba-Kohn theory for the nonlocal Coulomb screening within the bulk. Our method yields geometries in remarkable agreement (approximate to 0.1 angstrom) with normal incidence x-ray standing wave measurements for the 3, 4, 9, 10-perylene-tetracarboxylic acid dianhydride (C24O6H8, PTCDA) molecule on Cu(111), Ag(111), and Au(111) surfaces. Similarly accurate results are obtained for xenon and benzene adsorbed on metal surfaces. [less ▲]

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See detailInelastic Electron Backscattering in a Generic Helical Edge Channel
Schmidt, Thomas UL; Rachel, Stephan; von Oppen, Felix et al

in Physical Review Letters (2012), 108

We evaluate the low-temperature conductance of a weakly interacting one-dimensional helical liquid without axial spin symmetry. The lack of that symmetry allows for inelastic backscattering of a single ... [more ▼]

We evaluate the low-temperature conductance of a weakly interacting one-dimensional helical liquid without axial spin symmetry. The lack of that symmetry allows for inelastic backscattering of a single electron, accompanied by forward scattering of another. This joint effect of weak interactions and potential scattering off impurities results in a temperature-dependent deviation from the quantized conductance, $ G T^4$. In addition, $ G$ is sensitive to the position of the Fermi level. We determine numerically the parameters entering our generic model for the Bernevig-Hughes-Zhang Hamiltonian of a HgTe/CdTe quantum well in the presence of Rashba spin-orbit coupling. [less ▲]

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See detailAccurate and Efficient Method for Many-Body van der Waals Interactions
Tkatchenko, Alexandre UL; DiStasio, Jr; Car, Roberto et al

in PHYSICAL REVIEW LETTERS (2012), 108(23),

An efficient method is developed for the microscopic description of the frequency-dependent polarizability of finite-gap molecules and solids. This is achieved by combining the Tkatchenko-Scheffler van ... [more ▼]

An efficient method is developed for the microscopic description of the frequency-dependent polarizability of finite-gap molecules and solids. This is achieved by combining the Tkatchenko-Scheffler van der Waals (vdW) method [Phys. Rev. Lett. 102, 073005 (2009)] with the self-consistent screening equation of classical electrodynamics. This leads to a seamless description of polarization and depolarization for the polarizability tensor of molecules and solids. The screened long-range many-body vdW energy is obtained from the solution of the Schrodinger equation for a system of coupled oscillators. We show that the screening and the many-body vdW energy play a significant role even for rather small molecules, becoming crucial for an accurate treatment of conformational energies for biomolecules and binding of molecular crystals. The computational cost of the developed theory is negligible compared to the underlying electronic structure calculation. [less ▲]

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See detailReply to Comment on Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Rupp, M.; Tkatchenko, Alexandre UL; Müller, K.-R. et al

in Physical Review Letters (2012), 109(5),

[No abstract available]

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See detailUnraveling the stability of polypeptide helices: Critical role of van der Waals interactions
Tkatchenko, Alexandre UL; Rossi, M.; Blum, V. et al

in Physical Review Letters (2011), 106(11),

Folding and unfolding processes are important for the functional capability of polypeptides and proteins. In contrast with a physiological environment (solvated or condensed phases), an in vacuo study ... [more ▼]

Folding and unfolding processes are important for the functional capability of polypeptides and proteins. In contrast with a physiological environment (solvated or condensed phases), an in vacuo study provides well-defined "clean room" conditions to analyze the intramolecular interactions that largely control the structure, stability, and folding or unfolding dynamics. Here we show that a proper consideration of van der Waals (vdW) dispersion forces in density-functional theory (DFT) is essential, and a recently developed DFT+vdW approach enables long time-scale ab initio molecular dynamics simulations at an accuracy close to "gold standard" quantum-chemical calculations. The results show that the inclusion of vdW interactions qualitatively changes the conformational landscape of alanine polypeptides, and greatly enhances the thermal stability of helical structures, in agreement with gas-phase experiments. © 2011 American Physical Society. [less ▲]

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See detailNematic-smectic transition under confinement in liquid crystalline colloidal shells
Liang, Hsin-Ling; Schymura, Stefan; Rudquist, Per et al

in Physical Review Letters (2011), 106(24), 247801

We carry out the first study of smectic liquid crystalline colloidal shells and investigate how their complex internal structure depends on the director configuration in the nematic phase, preceding the ... [more ▼]

We carry out the first study of smectic liquid crystalline colloidal shells and investigate how their complex internal structure depends on the director configuration in the nematic phase, preceding the smectic phase on cooling. Differences in the free energy cost of director bend and splay give an initial skewed distribution of topological defects in the nematic phase. In the smectic phase, the topological and geometrical constraints of the spherical shell imposed on the developing 1D quasi-long-range order create a conflict that triggers a series of buckling instabilities. Two different characteristic defect patterns arise, one driven by the curvature of the shell, the other by the strong nonuniformities in the director field in the vicinity of the topological defects. [less ▲]

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See detailBeyond the random-phase approximation for the electron correlation energy: The importance of single excitations
Ren, X.; Tkatchenko, Alexandre UL; Rinke, P. et al

in Physical Review Letters (2011), 106(15),

The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density ... [more ▼]

The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density-functional theory. However, the standard RPA practice-evaluating both the EX and the RPA correlation energies using Kohn-Sham (KS) orbitals from local or semilocal exchange-correlation functionals-leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior can be corrected by adding a "single excitation" contribution, so far not included in the standard RPA scheme. A similar improvement can also be achieved by replacing the non-self-consistent EX total energy by the corresponding self-consistent Hartree-Fock total energy, while retaining the RPA correlation energy evaluated using KS orbitals. Both schemes achieve chemical accuracy for a standard benchmark set of noncovalent intermolecular interactions. © 2011 American Physical Society. [less ▲]

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See detailVan der Waals interactions in ionic and semiconductor solids
Zhang, G.-X.; Tkatchenko, Alexandre UL; Paier, J. et al

in Physical Review Letters (2011), 107(24),

Van der Waals (vdW) energy corrected density-functional theory is applied to study the cohesive properties of ionic and semiconductor solids (C, Si, Ge, GaAs, NaCl, and MgO). The required polarizability ... [more ▼]

Van der Waals (vdW) energy corrected density-functional theory is applied to study the cohesive properties of ionic and semiconductor solids (C, Si, Ge, GaAs, NaCl, and MgO). The required polarizability and dispersion coefficients are calculated using the dielectric function obtained from time-dependent density-functional theory. Coefficients for "atoms in the solid" are then calculated from the Hirshfeld partitioning of the electron density. It is shown that the Clausius-Mossotti equation that relates the polarizability and the dielectric function is accurate even for covalently-bonded semiconductors. We find an overall improvement in the cohesive properties of Si, Ge, GaAs, NaCl, and MgO, when vdW interactions are included on top of the Perdew-Burke- Ernzerhof or Heyd-Scuseria-Ernzerhof functionals. The relevance of our findings for other solids is discussed. © 2011 American Physical Society. [less ▲]

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See detailHydrogen bonds and van der Waals forces in ice at ambient and high pressures
Santra, B.; Klimeš, J.; Alfè, D. et al

in Physical Review Letters (2011), 107(18),

The first principles methods, density-functional theory and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen bonding in ambient and high-pressure ... [more ▼]

The first principles methods, density-functional theory and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen bonding in ambient and high-pressure phases of ice. At higher pressure, the contribution to the lattice energy from vdW increases and that from hydrogen bonding decreases, leading vdW to have a substantial effect on the transition pressures between the crystalline ice phases. An important consequence, likely to be of relevance to molecular crystals in general, is that transition pressures obtained from density-functional theory exchange-correlation functionals which neglect vdW forces are greatly overestimated. © 2011 American Physical Society. [less ▲]

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See detailCurrent Correlations in Quantum Spin Hall Insulators
Schmidt, Thomas UL

in Physical Review Letters (2011), 107

We consider a four-terminal setup of a two-dimensional topological insulator (quantum spin Hall insulator) with local tunneling between the upper and lower edges. The edge modes are modeled as helical ... [more ▼]

We consider a four-terminal setup of a two-dimensional topological insulator (quantum spin Hall insulator) with local tunneling between the upper and lower edges. The edge modes are modeled as helical Luttinger liquids and the electron-electron interactions are taken into account exactly. Using perturbation theory in the tunneling, we derive the cumulant generating function for the inter-edge current. We show that different possible transport channels give rise to different signatures in the current noise and current cross-correlations, which could be exploited in experiments to elucidate the interplay between electron-electron interactions and the helical nature of the edge states. [less ▲]

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See detailTrails of Kilovolt Ions Created by Subsurface Channeling
Redinger, Alex UL; Standop, Sebastian; Michely, Thomas et al

in PHYSICAL REVIEW LETTERS (2010), 104(7),

Using scanning tunneling microscopy, we observe the damage trails produced by keV noble-gas ions incident at glancing angles onto Pt(111). Surface vacancies and adatoms aligned along the ion trajectory ... [more ▼]

Using scanning tunneling microscopy, we observe the damage trails produced by keV noble-gas ions incident at glancing angles onto Pt(111). Surface vacancies and adatoms aligned along the ion trajectory constitute the ion trails. Atomistic simulations reveal that these straight trails are produced by nuclear (elastic) collisions with surface layer atoms during subsurface channeling of the projectiles. In a small energy window around 5 keV, Xe(+) ions create vacancy grooves that mark the ion trajectory with atomic precision. The asymmetry of the adatom production on the two sides of the projectile path is traced back to the asymmetry of the ion's subsurface channel. [less ▲]

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See detailLarge Neutral Barrier at Grain Boundaries in Chalcopyrite Thin Films
Hafemeister, Michael; Siebentritt, Susanne UL; Albert, Jürgen et al

in Physical Review Letters (2010), 104(196602), 1-4

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See detailEfficiency at Maximum Power of Low-Dissipation Carnot Engines
Esposito, Massimiliano UL; Kawai, Ryoichi; Lindenberg, Katja et al

in Physical Review Letters (2010), 105(15),

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See detailThree Detailed Fluctuation Theorems
Esposito, Massimiliano UL; Van den Broeck, Christian

in Physical Review Letters (2010), 104(9),

The total entropy production of a trajectory can be split into an adiabatic and a nonadiabatic contribution, deriving, respectively, from the breaking of detailed balance via nonequilibrium boundary ... [more ▼]

The total entropy production of a trajectory can be split into an adiabatic and a nonadiabatic contribution, deriving, respectively, from the breaking of detailed balance via nonequilibrium boundary conditions or by external driving.We show that each of them, the total, the adiabatic, and the nonadiabatic trajectory entropy, separately satisfies a detailed fluctuation theorem. [less ▲]

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See detailIndium-Gallium Segregation in CulnxGa1-xSe2: An Ab Initio Based Monte Carlo Study
Ludwig, Christian D. R.; Gruhn, Thomas; Felser, Claudia et al

in Physical Review Letters (2010), 105

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See detailStacking and registry effects in layered materials: The case of hexagonal boron nitride
Marom, N.; Bernstein, J.; Garel, J. et al

in Physical Review Letters (2010), 105(4),

The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der ... [more ▼]

The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der Waals forces is to anchor the layers at a fixed distance, whereas the electrostatic forces dictate the optimal stacking mode and the interlayer sliding energy. A nearly free-sliding path is identified, along which band gap modulations of ∼0.6eV are obtained. We propose a simple geometric model that quantifies the registry matching between the layers and captures the essence of the corrugated h-BN interlayer energy landscape. The simplicity of this phenomenological model opens the way to the modeling of complex layered structures, such as carbon and boron nitride nanotubes. © 2010 The American Physical Society. [less ▲]

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See detailPrecursor mediated crystallization in suspensions of hard shperes
Schilling, Tanja UL; Schöpe, H. J.; Oettel, M. et al

in Physical Review Letters (2010), 105

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