Compact and Flexible Basis Functions for Quantum Monte Carlo Calculations

Molecular calculations in quantum Monte Carlo frequently employ a mixed basis consisting of contracted and primitive Gaussian functions. While standard basis sets of varying size and accuracy are available in the literature, we demonstrate that reoptimizing the primitive function exponents within quantum Monte Carlo yields more compact basis sets for a given accuracy. Particularly large gains are achieved for highly excited states. For calculations requiring non-diverging pseudopotentials, we introduce Gauss-Slater basis functions that behave as Gaussians at short distances and Slaters at long distances. These basis functions further improve the energy and fluctuations of the local energy for a given basis size. Gains achieved by exponent optimization and Gauss-Slater basis use are exemplified by calculations for the ground state of carbon, the lowest lying excited states of carbon with $^5S^o$, $^3P^o$, $^1D^o$, $^3F^o$ symmetries, carbon dimer, and naphthalene. Basis size reduction enables quantum Monte Carlo treatment of larger molecules at high accuracy.Comment: 8 Pages, 2 Figures, 9 Table

Approaching Chemical Accuracy with Quantum Monte Carlo

A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction formed from Hartree-Fock orbitals. With the largest basis set, the mean absolute deviation from experimental atomization energies for the G2 set is 3.0 kcal/mol. Optimizing the orbitals within variational Monte Carlo improves the agreement between diffusion Monte Carlo and experiment, reducing the mean absolute deviation to 2.1 kcal/mol. Moving beyond a single determinant Slater-Jastrow trial wavefunction, diffusion Monte Carlo with a small complete active space Slater-Jastrow trial wavefunction results in near chemical accuracy. In this case, the mean absolute deviation from experimental atomization energies is 1.2 kcal/mol. It is shown from calculations on systems containing phosphorus that the accuracy can be further improved by employing a larger active space.Comment: 6 pages, 5 figure

Assessing the performance of protective winter covers for outdoor marble statuary: pilot investigation

Outdoor statuary in gardens and parks in temperate climates has a tradition of being covered during the winter, to protect against external conditions. There has been little scientific study of the environmental protection that different types of covers provide. This paper examines environmental conditions provided by a range of covers used to protect marble statuary at three sites in the UK. The protection required depends upon the condition of the marble. Although statues closely wrapped and with a layer of insulation provide good protection, this needs to be considered against the potential physical damage of close wrapping a fragile deteriorated surface

Continuous unitary transformations and finite-size scaling exponents in the Lipkin-Meshkov-Glick model

We analyze the finite-size scaling exponents in the Lipkin-Meshkov-Glick model by means of the Holstein-Primakoff representation of the spin operators and the continuous unitary transformations method. This combination allows us to compute analytically leading corrections to the ground state energy, the gap, the magnetization, and the two-spin correlation functions. We also present numerical calculations for large system size which confirm the validity of this approach. Finally, we use these results to discuss the entanglement properties of the ground state focusing on the (rescaled) concurrence that we compute in the thermodynamical limit.Comment: 20 pages, 9 figures, published versio

Finite-size scaling exponents and entanglement in the two-level BCS model

We analyze the finite-size properties of the two-level BCS model. Using the continuous unitary transformation technique, we show that nontrivial scaling exponents arise at the quantum critical point for various observables such as the magnetization or the spin-spin correlation functions. We also discuss the entanglement properties of the ground state through the concurrence which appears to be singular at the transition.Comment: 4 pages, 3 figures, published versio

Rectangular Full Packed Format for Cholesky's Algorithm: Factorization, Solution and Inversion

We describe a new data format for storing triangular, symmetric, and Hermitian matrices called RFPF (Rectangular Full Packed Format). The standard two dimensional arrays of Fortran and C (also known as full format) that are used to represent triangular and symmetric matrices waste nearly half of the storage space but provide high performance via the use of Level 3 BLAS. Standard packed format arrays fully utilize storage (array space) but provide low performance as there is no Level 3 packed BLAS. We combine the good features of packed and full storage using RFPF to obtain high performance via using Level 3 BLAS as RFPF is a standard full format representation. Also, RFPF requires exactly the same minimal storage as packed format. Each LAPACK full and/or packed triangular, symmetric, and Hermitian routine becomes a single new RFPF routine based on eight possible data layouts of RFPF. This new RFPF routine usually consists of two calls to the corresponding LAPACK full format routine and two calls to Level 3 BLAS routines. This means {\it no} new software is required. As examples, we present LAPACK routines for Cholesky factorization, Cholesky solution and Cholesky inverse computation in RFPF to illustrate this new work and to describe its performance on several commonly used computer platforms. Performance of LAPACK full routines using RFPF versus LAPACK full routines using standard format for both serial and SMP parallel processing is about the same while using half the storage. Performance gains are roughly one to a factor of 43 for serial and one to a factor of 97 for SMP parallel times faster using vendor LAPACK full routines with RFPF than with using vendor and/or reference packed routines

Similar glassy features in the NMR response of pure and disordered La1.88Sr0.12CuO4

High Tc superconductivity in La2-xSrxCuO4 coexists with (striped and glassy) magnetic order. Here, we report NMR measurements of the 139La spin-lattice relaxation, which displays a stretched-exponential time dependence, in both pure and disordered x=0.12 single crystals. An analysis in terms of a distribution of relaxation rates T1^-1 indicates that i) the spin-freezing temperature is spatially inhomogeneous with an onset at Tg(onset)=20 K for the pristine samples, and ii) the width of the T1^-1 distribution in the vicinity of Tg(onset) is insensitive to an ~1% level of atomic disorder in CuO2 planes. This suggests that the stretched-exponential 139La relaxation, considered as a manifestation of the systems glassiness, may not arise from quenched disorder.Comment: 7 pages, to be published in Phys. Rev.