Accuracy of Electronic Wave Functions in Quantum Monte Carlo: the Effect of High-Order Correlations

Compact and accurate wave functions can be constructed by quantum Monte Carlo methods. Typically, these wave functions consist of a sum of a small number of Slater determinants multiplied by a Jastrow factor. In this paper we study the importance of including high-order, nucleus-three-electron correlations in the Jastrow factor. An efficient algorithm based on the theory of invariants is used to compute the high-body correlations. We observe significant improvements in the variational Monte Carlo energy and in the fluctuations of the local energies but not in the fixed-node diffusion Monte Carlo energies. Improvements for the ground states of physical, fermionic atoms are found to be smaller than those for the ground states of fictitious, bosonic atoms, indicating that errors in the nodal surfaces of the fermionic wave functions are a limiting factor.Comment: 9 pages, no figures, Late

Angular Momentum and Energy-Momentum Densities as Gauge Currents

If we replace the general spacetime group of diffeomorphisms by transformations taking place in the tangent space, general relativity can be interpreted as a gauge theory, and in particular as a gauge theory for the Lorentz group. In this context, it is shown that the angular momentum and the energy-momentum tensors of a general matter field can be obtained from the invariance of the corresponding action integral under transformations taking place, not in spacetime, but in the tangent space, in which case they can be considered as gauge currents.Comment: RevTeX4, 7 pages, no figures. Presentation changes; version to appear in Phys. Rev.

Jastrow correlation factor for atoms, molecules, and solids

A form of Jastrow factor is introduced for use in quantum Monte Carlo simulations of finite and periodic systems. Test data are presented for atoms, molecules, and solids, including both all-electron and pseudopotential atoms. We demonstrate that our Jastrow factor is able to retrieve a large fraction of the correlation energy

The quantum dilogarithm and representations quantum cluster varieties

We construct, using the quantum dilogarithm, a series of *-representations of quantized cluster varieties. This includes a construction of infinite dimensional unitary projective representations of their discrete symmetry groups - the cluster modular groups. The examples of the latter include the classical mapping class groups of punctured surfaces. One of applications is quantization of higher Teichmuller spaces. The constructed unitary representations can be viewed as analogs of the Weil representation. In both cases representations are given by integral operators. Their kernels in our case are the quantum dilogarithms. We introduce the symplectic/quantum double of cluster varieties and related them to the representations.Comment: Dedicated to David Kazhdan for his 60th birthday. The final version. To appear in Inventiones Math. The last Section of the previous versions was removed, and will become a separate pape

On Nonlinear Diffusion with Multiplicative Noise

Nonlinear diffusion is studied in the presence of multiplicative noise. The nonlinearity can be viewed as a ``wall'' limiting the motion of the diffusing field. A dynamic phase transition occurs when the system ``unbinds'' from the wall. Two different universality classes, corresponding to the cases of an ``upper'' and a ``lower'' wall, are identified and their critical properties are characterized. While the lower wall problem can be understood by applying the knowledge of linear diffusion with multiplicative noise, the upper wall problem exhibits an anomaly due to nontrivial dynamics in the vicinity of the wall. Broad power-law distribution is obtained throughout the bound phase.Comment: 4 pages, LaTeX, text and figures also available at http://matisse.ucsd.edu/~hw

Black hole puncture initial data with realistic gravitational wave content

We present improved post-Newtonian-inspired initial data for non-spinning black-hole binaries, suitable for numerical evolution with punctures. We revisit the work of Tichy et al. [W. Tichy, B. Bruegmann, M. Campanelli, and P. Diener, Phys. Rev. D 67, 064008 (2003)], explicitly calculating the remaining integral terms. These terms improve accuracy in the far zone and, for the first time, include realistic gravitational waves in the initial data. We investigate the behavior of these data both at the center of mass and in the far zone, demonstrating agreement of the transverse-traceless parts of the new metric with quadrupole-approximation waveforms. These data can be used for numerical evolutions, enabling a direct connection between the merger waveforms and the post-Newtonian inspiral waveforms.Comment: 13 pages, 7 figures; replaced with published versio

Circular Orbits in Einstein-Gauss-Bonnet Gravity

The stability under radial and vertical perturbations of circular orbits associated to particles orbiting a spherically symmetric center of attraction is study in the context of the n-dimensional: Newtonian theory of gravitation, Einstein's general relativity, and Einstein-Gauss-Bonnet theory of gravitation. The presence of a cosmological constant is also considered. We find that this constant as well as the Gauss-Bonnet coupling constant are crucial to have stability for $n>4$.Comment: 11 pages, 4 figs, RevTex, Phys. Rev. D, in pres

Noncommutative spaces, the quantum of time and the Lorentz symmetry

We introduce three space-times that are discrete in time and compatible with the Lorentz symmetry. We show that these spaces are no commutative, with commutation relations similar to the relations of the Snyder and Yang spaces. Furthermore, using a reparametrized relativistic particle we obtain a realization of the Snyder type spaces and we construct an action for them.Comment: 8 pages, to appear in PR

On the duality between the hyperbolic Sutherland and the rational Ruijsenaars-Schneider models

We consider two families of commuting Hamiltonians on the cotangent bundle of the group GL(n,C), and show that upon an appropriate single symplectic reduction they descend to the spectral invariants of the hyperbolic Sutherland and of the rational Ruijsenaars-Schneider Lax matrices, respectively. The duality symplectomorphism between these two integrable models, that was constructed by Ruijsenaars using direct methods, can be then interpreted geometrically simply as a gauge transformation connecting two cross sections of the orbits of the reduction group.Comment: 16 pages, v2: comments and references added at the end of the tex

Pseudospectral Calculation of the Wavefunction of Helium and the Negative Hydrogen Ion

We study the numerical solution of the non-relativistic Schr\"{o}dinger equation for two-electron atoms in ground and excited S-states using pseudospectral (PS) methods of calculation. The calculation achieves convergence rates for the energy, Cauchy error in the wavefunction, and variance in local energy that are exponentially fast for all practical purposes. The method requires three separate subdomains to handle the wavefunction's cusp-like behavior near the two-particle coalescences. The use of three subdomains is essential to maintaining exponential convergence. A comparison of several different treatments of the cusps and the semi-infinite domain suggest that the simplest prescription is sufficient. For many purposes it proves unnecessary to handle the logarithmic behavior near the three-particle coalescence in a special way. The PS method has many virtues: no explicit assumptions need be made about the asymptotic behavior of the wavefunction near cusps or at large distances, the local energy is exactly equal to the calculated global energy at all collocation points, local errors go down everywhere with increasing resolution, the effective basis using Chebyshev polynomials is complete and simple, and the method is easily extensible to other bound states. This study serves as a proof-of-principle of the method for more general two- and possibly three-electron applications.Comment: 23 pages, 20 figures, 2 tables, Final refereed version - Some references added, some stylistic changes, added paragraph to matrix methods section, added last sentence to abstract