arXiv subjects

Steven R. White

Publications and source records attributed to Steven R. White.

At least 73 records · Page 4Linked to original sources

arXiv2016

Representation and design of wavelets using unitary circuits

The representation of discrete, compact wavelet transformations (WTs) as circuits of local unitary gates is discussed. We employ a similar formalism as used in the multi-scale representation of quantum many-body wavefunctions using unitary circuits, further cementing the relation established in [Phys. Rev. Lett. 116, 140403 (2016)] between classical and quantum multi-scale methods. An algorithm for constructing the circuit representation of known orthogonal, dyadic, discrete WTs is presented, and the explicit representation for Daubechies wavelets, coiflets, and symlets is provided. Furthermore, we demonstrate the usefulness of the circuit formalism in designing novel WTs, including various classes of symmetric wavelets and multi-wavelets, boundary wavelets and biorthogonal wavelets.

quant-ph↗

arXiv2016

One Dimensional Mimicking of Electronic Structure: The Case for Exponentials

An exponential interaction is constructed so that one-dimensional atoms and chains of atoms mimic the general behavior of their three-dimensional counterparts. Relative to the more commonly used soft-Coulomb interaction, the exponential greatly diminishes the computational time needed for calculating highly accurate quantities with the density matrix renormalization group. This is due to the use of a small matrix product operator and to exponentially vanishing tails. Furthermore, its more rapid decay closely mimics the screened Coulomb interaction in three dimensions. Choosing parameters to best match earlier calculations, we report results for the one dimensional hydrogen atom, uniform gas, and small atoms and molecules both exactly and in the local density approximation.

cond-mat.str-el↗

arXiv2016

Entanglement renormalization and wavelets

We establish a precise connection between discrete wavelet transforms (WTs) and entanglement renormalization (ER), a real-space renormalization group transformation for quantum systems on the lattice, in the context of free particle systems. Specifically, we employ Daubechies wavelets to build approximations to the ground state of the critical Ising model, then demonstrate that these states correspond to instances of the multi-scale entanglement renormalization ansatz (MERA), producing the first known analytic MERA for critical systems.

cond-mat.str-el↗

arXiv2015

Solutions of the Two Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms

Numerical results for ground state and excited state properties (energies, double occupancies, and Matsubara-axis self energies) of the single-orbital Hubbard model on a two-dimensional square lattice are presented, in order to provide an assessment of our ability to compute accurate results in the thermodynamic limit. Many methods are employed, including auxiliary field quantum Monte Carlo, bare and bold-line diagrammatic Monte Carlo, method of dual fermions, density matrix embedding theory, density matrix renormalization group, dynamical cluster approximation, diffusion Monte Carlo within a fixed node approximation, unrestricted coupled cluster theory, and multi-reference projected Hartree-Fock. Comparison of results obtained by different methods allows for the identification of uncertainties and systematic errors. The importance of extrapolation to converged thermodynamic limit values is emphasized. Cases where agreement between different methods is obtained establish benchmark results that may be useful in the validation of new approaches and the improvement of existing methods.

cond-mat.str-el↗

arXiv2015

Space group symmetry fractionalization in a chiral kagome Heisenberg antiferromagnet

The anyonic excitations of a spin-liquid can feature fractional quantum numbers under space-group symmetries. Detecting these fractional quantum numbers, which are analogs of the fractional charge of Laughlin quasiparticles, may prove easier than the direct observation of anyonic braiding and statistics. Motivated by the recent numerical discovery of spin-liquid phases in the kagome Heisenberg antiferromagnet, we theoretically predict the pattern of space group symmetry fractionalization in the kagome lattice chiral spin liquid. We provide a method to detect these fractional quantum numbers in finite-size numerics which is simple to implement in DMRG. Applying these developments to the chiral spin liquid phase of a kagome Heisenberg model, we find perfect agreement between our theoretical prediction and numerical observations.

cond-mat.str-el↗

arXiv2015

Spin liquid phase of the $S=\frac{1}{2}$ $J_1-J_2$ Heisenberg model on the triangular lattice

We study the $S=1/2$ Heisenberg model on the triangular lattice with nearest neighbor interaction $J_1$ and next nearest neighbor interaction $J_2$ with the density matrix renormalization group. We are able to study long open cylinders with widths up to 9 lattice spacings. At an intermediate $J_2$ region $0.06 \lesssim J_2/J_1 \lesssim 0.17$, we find evidence for a spin liquid (SL) state with short range spin-spin, bond-bond and chiral correlation lengths, bordered by a classical $120^\circ$ Néel ordered state at small $J_2$ and by a two sub-lattice collinear magnetically ordered state at larger $J_2$. Focusing on $J_2/J_1 = 0.1$, we find a number of signatures of a gapped SL phase: two quasi-degenerate ground states on even cylinders, with an energy gap that decreases exponentially with the cylinder width; a dimerization effect on odd cylinders; and large spin triplet and singlet bulk gaps.

cond-mat.str-el↗

arXiv2015

Compression of Correlation Matrices and an Efficient Method for Forming Matrix Product States of Fermionic Gaussian States

Here we present an efficient and numerically stable procedure for compressing a correlation matrix into a set of local unitary single-particle gates, which leads to a very efficient way of forming the matrix product state (MPS) approximation of a pure fermionic Gaussian state, such as the ground state of a quadratic Hamiltonian. The procedure involves successively diagonalizing subblocks of the correlation matrix to isolate local states which are purely occupied or unoccupied. A small number of nearest neighbor unitary gates isolates each local state. The MPS of this state is formed by applying the many-body version of these gates to a product state. We treat the simple case of compressing the correlation matrix of spinless free fermions with definite particle number in detail, though the procedure is easily extended to fermions with spin and more general BCS states (utilizing the formalism of Majorana modes). We also present a DMRG-like algorithm to obtain the compressed correlation matrix directly from a hopping Hamiltonian. In addition, we discuss a slight variation of the procedure which leads to a simple construction of the multiscale entanglement renormalization ansatz (MERA) of a fermionic Gaussian state, and present a simple picture of orthogonal wavelet transforms in terms of the gate structure we present in this paper. As a simple demonstration we analyze the Su-Schrieffer-Heeger model (free fermions on a 1D lattice with staggered hopping amplitudes).

cond-mat.str-el↗

arXiv2015

Doping Asymmetry of a 3-orbital CuO$_2$ Hubbard Model

While both the hole and electron doped cuprates can exhibit $d_{x^2-y^2}$-wave superconductivity, the local distribution of the doped carriers is known to be significantly different with the doped holes going primarily on the O sites while the doped electrons go on the Cu sites. Here we report the results of density matrix renormalization calculations for a three-orbital model of a CuO$_2$ lattice. In addition to the asymmetric dependence of the intra-unit-cell occupation of the Cu and O for hole and electron doping, we find important differences in the longer range spin and charge correlations. As expected, the pair-field response has a $d_{x^2-y^2}$-like structure for both the hole and electron doped systems.

cond-mat.str-el↗

arXiv2014

Quantum phases of the frustrated XY models on the honeycomb lattice

Searching for spin liquid states has long been attracting both experimentalists and theorists. In this article, we review recent density matrix renormalization group studies of the spin-1/2 XY model on the honeycomb lattice, with first-neighbor ($J_1 = 1$) and frustrating second-neighbor ($J_2>0$) interactions. For the intermediate frustration regime $0.22\lesssim J_2\lesssim0.36$, there exists a surprising antiferromagnetic Ising phase, with ordered moments pointing along the $z$ axis, despite the absence of any $S_z S_z$ interactions in the Hamiltonian. Surrounding this phase as a function of $J_2$ are antiferromagnetic phases with the moments pointing in the $\textit{x-y}$ plane for small $J_2$ and a close competition between an $\textit{x-y}$ plane magnetic collinear phase and a dimer phase for large values of $J_2$. No spin-liquid phases was found in the XY model even with the third neighbor ($J_3>0$) interactions.

cond-mat.str-el↗

arXiv2014

Kohn-Sham calculations with the exact functional

As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schrödinger equation many times. The density matrix renormalization group method makes this possible for one-dimensional, real-space systems of more than two interacting electrons. We illustrate and explore the convergence properties of the exact KS scheme for both weakly and strongly correlated systems. We also explore the spin-dependent generalization and densities for which the functional is ill defined.

physics.chem-ph↗

arXiv2014

Unexpected z-Direction Ising Antiferromagnetic Order in a frustrated Spin-1/2 $J_1-J_2$ XY Model on the Honeycomb Lattice

Using the density matrix renormalization group (DMRG) on wide cylinders, we study the phase diagram of the spin-1/2 XY model on the honeycomb lattice, with first-neighbor ($J_1 = 1$) and frustrating second-neighbor ($J_2>0$) interactions. For the intermediate frustration regime $0.22\lesssim J_2\lesssim0.36$, we find a surprising antiferromagnetic Ising phase, with ordered moments pointing along the z axis, despite the absence of any S_z_z interactions in the Hamiltonian. Surrounding this phase as a function of $J_2$ are antiferromagnetic phases with the moments pointing in the $x-y$ plane for small $J_2$ and a close competition between an $x-y$ plane magnetic collinear phase and a dimer phase for large values of $J_2$. We do not find any spin liquid phases in this model.

cond-mat.str-el↗

arXiv2013

Guaranteed convergence of the Kohn-Sham equations

A sufficiently damped iteration of the Kohn-Sham equations with the exact functional is proven to always converge to the true ground-state density, regardless of the initial density or the strength of electron correlation, for finite Coulomb systems. We numerically implement the exact functional for one-dimensional continuum systems and demonstrate convergence of the damped KS algorithm. More strongly correlated systems converge more slowly.

cond-mat.mtrl-sci↗

arXiv2013

Real-Space Parallel Density Matrix Renormalization Group

We demonstrate how to parallelize the density matrix renormalization group (DMRG) algorithm in real space through a straightforward modification of serial DMRG. This makes it possible to apply at least an order of magnitude more computational power to challenging simulations, greatly accelerating investigations of two-dimensional systems and large parameter spaces. We discuss details of the algorithm and present benchmark results including a study of valence-bond-solid order within the square-lattice Q2 model and Neel order within the triangular lattice Heisenberg model. The parallel DMRG algorithm also motivates an alternative canonical form for matrix product states.

cond-mat.str-el↗

arXiv2013

Weak plaquette valence bond order in the $S=1/2$ honeycomb $J_1-J_2$ Heisenberg model

Using the density matrix renormalization group, we investigate the $S=1/2$ Heisenberg model on the honeycomb lattice with first- ($J_1$) and second-neighbor ($J_2$) interactions. We are able to study long open cylinders with widths up to 12 lattice spacings. For $J_2/J_1$ near 0.3, we find an apparently paramagnetic phase, bordered by an antiferromagnetic phase for $J_2\lesssim 0.26$ and by a valence bond crystal for $J_2\gtrsim 0.36$. The longest correlation length that we find in this intermediate phase is for plaquette valence bond (PVB) order. This correlation length grows strongly with cylinder circumference, indicating either quantum criticality or weak PVB order.

cond-mat.str-el↗

arXiv2012

One-dimensional Continuum Electronic Structure with the Density Matrix Renormalization Group and Its Implications For Density Functional Theory

We extend the density matrix renormalization group to compute exact ground states of continuum many-electron systems in one dimension with long-range interactions. We find the exact ground state of a chain of 100 strongly correlated artificial hydrogen atoms. The method can be used to simulate 1d cold atom systems and to study density functional theory in an exact setting. To illustrate, we find an interacting, extended system which is an insulator but whose Kohn-Sham system is metallic.

cond-mat.str-el↗

arXiv2012

Reference electronic structure calculations in one dimension

Large strongly correlated systems provide a challenge to modern electronic structure methods, because standard density functionals usually fail and traditional quantum chemical approaches are too demanding. The density-matrix renormalization group method, an extremely powerful tool for solving such systems, has recently been extended to handle long-range interactions on real-space grids, but is most efficient in one dimension where it can provide essentially arbitrary accuracy. Such 1d systems therefore provide a theoretical laboratory for studying strong correlation and developing density functional approximations to handle strong correlation, {\em if} they mimic three-dimensional reality sufficiently closely. We demonstrate that this is the case, and provide reference data for exact and standard approximate methods, for future use in this area.

cond-mat.mtrl-sci↗

arXiv2011

Incommensurate correlations in the anisotropic triangular Heisenberg lattice

We study the anisotropic spin-half antiferromagnetic triangular Heisenberg lattice in two dimensions, seen as a set of chains with couplings J (J') along (in between) chains, respectively. Our focus is on the incommensurate correlation that emerges in this system in a wide parameter range due to the intrinsic frustration of the spins. We study this system with traditional DMRG using cylindrical boundary conditions to least constrain possible incommensurate order. Despite that the limit of essentially decoupled chains J'/J < 0.5 is not very accessible numerically, it appears that the spin-spin correlations remain incommensurate for any finite 0 < J' < Jc', where Jc'/J > 1. The incommensurate wave vector q_J, however, approaches the commensurate value corresponding to the antiferromagnetic correlation of a single chain very rapidly with decreasing J'/J, roughly as q_J ~ pi - c_1 (J'/J)^n exp(-c_2 J/J').

cond-mat.str-el↗

arXiv2011

Studying Two Dimensional Systems With the Density Matrix Renormalization Group

The Density Matrix Renormalization Group (DMRG) method scales exponentially in the system width for models in two dimensions, but remains one of the most powerful methods for studying 2D systems with a sign problem. Reviewing past applications of DMRG in 2D demonstrates its success in treating a wide variety of problems, although it remains underutilized in this setting. We present techniques for performing cutting edge 2D DMRG studies including methods for ensuring convergence, extrapolating finite-size data and extracting gaps and excited states. Finally, we compare the current performance of a recently developed tensor network method to 2D DMRG.

cond-mat.str-el↗