Quantum Monte Carlo method using phase-free random walks with Slater determinants

We develop a quantum Monte Carlo method for many fermions that allows the use of any one-particle basis. It projects out the ground state by random walks in the space of Slater determinants. An approximate approach is formulated to control the phase problem with a trial wave function $|\Psi_T>$. Using plane-wave basis and non-local pseudopotentials, we apply the method to Si atom, dimer, and 2, 16, 54 atom (216 electrons) bulk supercells. Single Slater determinant wave functions from density functional theory calculations were used as $|\Psi_T>$ with no additional optimization. The calculated binding energy of Si2 and cohesive energy of bulk Si are in excellent agreement with experiments and are comparable to the best existing theoretical results.Comment: 5 pages, Latex, with 1 fi

Microscopic calculation of the phonon dynamics of Sr2_{2}RuO4_{4} compared with La2_{2}CuO4_{4}

The phonon dynamics of the low-temperature superconductor Sr$_{2}$RuO$_{4}$ is calculated quantitatively in linear response theory and compared with the structurally isomorphic high-temperature superconductor La$_{2}$CuO$_{4}$. Our calculation corrects for a typical deficit of LDA-based calculations which always predict a too large electronic $k_{z}$-dispersion insufficient to describe the c-axis response in the real materials. With a more realistic computation of the electronic band structure the frequency and wavevector dependent irreducible polarization part of the density response function is determined and used for adiabatic and nonadiabatic phonon calculations. Our analysis for Sr$_{2}$RuO$_{4}$ reveals important differences from the lattice dynamics of $p$- and $n$-doped cuprates. Consistent with experimental evidence from inelastic neutron scattering the anomalous doping related softening of the strongly coupling high-frequency oxygen bond-stretching modes (OBSM) which is generic for the cuprate superconductors is largely suppressed or completely absent, respectively, depending on the actual value of the on-site Coulomb repulsion of the Ru4d orbitals. Also the presence of a characteristic $\Lambda_{1}$-mode with a very steep dispersion coupling strongly with the electrons is missing in Sr$_{2}$RuO$_{4}$. Moreover, we evaluate the possibility of a phonon-plasmon scenario for Sr$_{2}$RuO$_{4}$ which has been shown recently to be realistic for La$_{2}$CuO$_{4}$. In contrast to La$_{2}$CuO$_{4}$ in Sr$_{2}$RuO$_{4}$ the very low lying plasmons are overdamped along the c-axis.Comment: 30 pages, 16 figures, 4 tables, 33 reference

Spin-phonon interaction in doped high-TC_C superconductors from density functional calculations

Effects of coupling between phonon distortions and stripe-like spin waves in the CuO plane of HgBa$_2$CuO$_4$ are studied by band calculations. Local exchange enhancements depend sensitively on the local structure around Cu sites. Interactions where spin waves have twice as long wave length as phonon waves can lead to a 'dip' in the density of states (DOS) below the Fermi energy, $E_F$. This type of interaction is compatible with several seemingly contradictory observations among high-$T_C$ cuprates, like the isotope effect, anti-ferromagnetic fluctuations, stripes and pseudogaps. It can also account for a large $T_C$.Comment: (5 pages, 2 figures

Influence of Reduced Carbon Emissions and Oxidation on the Distribution of Atmospheric CO2: Implications for Inversion Analyses

Recent inverse analyses constraining carbon fluxes using atmospheric CO2 observations have assumed that the CO2 source from atmospheric oxidation of reduced carbon is released at the surface rather than distributed globally in the atmosphere. This produces a bias in the estimates of surface fluxes. We used a three-dimensional (3D) atmospheric chemistry model (GEOS-CHEM) to evaluate the magnitude of this effect on modeled concentrations and flux estimates. We find that resolving the 3D structure of the atmospheric CO2 source, as opposed to emitting this reduced carbon as CO2 at the surface, yields a decrease in the modeled annual mean interhemispheric gradient (N-S) of 0.21 ppm. Larger adjustments (up to −0.6 ppm) are apparent on a regional basis in and downwind of regions of high reduced carbon emissions. We used TransCom3 annual mean simulations from three transport models to evaluate the implications for inversion estimates. The main impacts are systematic decreases in estimates of northern continental land uptake (i.e., by 0.22 to 0.26 Pg C yr−1), and reductions in tropical land carbon efflux with smaller changes over oceans and in the Southern Hemisphere. These adjustments represent a systematic bias in flux estimates, accounting for changes of 9 to 27% in the estimated northern land CO2 sink for the three models evaluated here. Our results highlight the need for a realistic description of reduced carbon emission and oxidation processes in deriving inversion estimates of CO2 surface fluxes.Earth and Planetary SciencesEngineering and Applied Science

Low-energy renormalization of the electron dispersion of high-Tc_c superconductors

High-resolution ARPES studies in cuprates have detected low-energy changes in the dispersion and absorption of quasi-particles at low temperatures, in particular, in the superconducting state. Based on a new 1/N expansion of the t-J-Holstein model, which includes collective antiferromagnetic fluctuations already in leading order, we argue that the observed low-energy structures are mainly caused by phonons and not by spin fluctuations, at least, in the optimal and overdoped regime.Comment: 6 pages, 3 figure

Two Distinct Ipsilateral Cortical Representations for Individuated Finger Movements.

Movements of the upper limb are controlled mostly through the contralateral hemisphere. Although overall activity changes in the ipsilateral motor cortex have been reported, their functional significance remains unclear. Using human functional imaging, we analyzed neural finger representations by studying differences in fine-grained activation patterns for single isometric finger presses. We demonstrate that cortical motor areas encode ipsilateral movements in 2 fundamentally different ways. During unimanual ipsilateral finger presses, primary sensory and motor cortices show, underneath global suppression, finger-specific activity patterns that are nearly identical to those elicited by contralateral mirror-symmetric action. This component vanishes when both motor cortices are functionally engaged during bimanual actions. We suggest that the ipsilateral representation present during unimanual presses arises because otherwise functionally idle circuits are driven by input from the opposite hemisphere. A second type of representation becomes evident in caudal premotor and anterior parietal cortices during bimanual actions. In these regions, ipsilateral actions are represented as nonlinear modulation of activity patterns related to contralateral actions, an encoding scheme that may provide the neural substrate for coordinating bimanual movements. We conclude that ipsilateral cortical representations change their informational content and functional role, depending on the behavioral context

d_{x^2-y^2} Symmetry and the Pairing Mechanism

An important question is if the gap in the high temperature cuprates has d_{x^2-y^2} symmetry, what does that tell us about the underlying interaction responsible for pairing. Here we explore this by determining how three different types of electron-phonon interactions affect the d_{x^2-y^2} pairing found within an RPA treatment of the 2D Hubbard model. These results imply that interactions which become more positive as the momentum transfer increases favor d_{x^2-y^2} pairing in a nearly half-filled band.Comment: 9 pages and 2 eps figs, uses revtex with epsf, in press, PR

Assessing weak hydrogen binding on Ca+ centers: An accurate many-body study with large basis sets

Weak H2 physisorption energies present a significant challenge to even the best correlated theoretical many-body methods. We use the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to accurately predict the binding energy of Ca+ - 4H2. Attention has recently focused on this model chemistry to test the reliability of electronic structure methods for H2 binding on dispersed alkaline earth metal centers. A modified Cholesky decomposition is implemented to realize the Hubbard-Stratonovich transformation efficiently with large Gaussian basis sets. We employ the largest correlation-consistent Gaussian type basis sets available, up to cc-pCV5Z for Ca, to accurately extrapolate to the complete basis limit. The calculated potential energy curve exhibits binding with a double-well structure.Comment: 10 pages, 7 figures. Submitted to JC