arXiv subjects

Steven R. White

Publications and source records attributed to Steven R. White.

At least 37 records · Page 2Linked to original sources

arXiv2023

Nested Gausslet Basis Sets

We introduce nested gausslet (NG) bases, an improvement on previous gausslet bases which can treat systems containing atoms with much larger atomic number. We also introduce pure Gaussian distorted gausslet bases, which allow the Hamiltonian integrals to be performed analytically, as well as hybrid bases in which the gausslets are combined with standard Gaussian-type bases. All these bases feature the diagonal approximation for the electron-electron interactions, so that the Hamiltonian is completely defined by two $N_b\times N_b$ matrices, where $N_b \approx 10^4$ is small enough to permit fast calculations at the Hartree-Fock level. In constructing these bases we have gained new mathematical insight into the construction of one-dimensional diagonal bases. In particular we have proved an important theorem relating four key basis set properties: completeness, orthogonality, zero-moment conditions, and diagonalization of the coordinate operator matrix. We test our basis sets on small systems with a focus on high accuracy, obtaining, for example, an accuracy of $2\times10^{-5}$ Ha for the total Hartree-Fock energy of the neon atom in the complete basis set limit.

physics.chem-ph↗

arXiv2023

Density-matrix-renormalization-group-based downfolding of the three-band Hubbard model: the importance of density-assisted hopping

Typical Wannier-function downfolding starts with a mean-field or density functional set of bands to construct the Wannier functions. Here we carry out a controlled approach, using DMRG-computed natural orbital bands, to downfold the three-band Hubbard model to an effective single band model. A sharp drop-off in the natural orbital occupancy at the edge of the first band provides a clear justification for a single-band model. Constructing Wannier functions from the first band, we compute all possible two-particle terms and retain those with significant magnitude. The resulting single-band model includes two-site density-assisted hopping terms with $t_n \sim 0.6 t$. These terms lead to a reduction of the ratio $U/t_{\rm eff}$, and are important in capturing the doping-asymmetric carrier mobility, as well as in enhancing the pairing in a single-band model for the hole-doped cuprates.

cond-mat.str-el↗

arXiv2023

Validating phase-space methods with tensor networks in two-dimensional spin models with power-law interactions

Using a recently developed extension of the time-dependent variational principle for matrix product states, we evaluate the dynamics of 2D power-law interacting XXZ models, implementable in a variety of state-of-the-art experimental platforms. We compute the spin squeezing as a measure of correlations in the system, and compare to semiclassical phase-space calculations utilizing the discrete truncated Wigner approximation (DTWA). We find the latter efficiently and accurately captures the scaling of entanglement with system size in these systems, despite the comparatively resource-intensive tensor network representation of the dynamics. We also compare the steady-state behavior of DTWA to thermal ensemble calculations with tensor networks. Our results open a way to benchmark dynamical calculations for two-dimensional quantum systems, and allow us to rigorously validate recent predictions for the generation of scalable entangled resources for metrology in these systems.

quant-ph↗

arXiv2023

Where is the Quantum Spin Nematic?

We provide strong evidence of the spin-nematic state in a paradigmatic ferro-antiferromagnetic $J_1$--$J_2$ model using analytical and density-matrix renormalization group methods. In zero field, the attraction of spin-flip pairs leads to a first-order transition and no nematic state, while pair-repulsion at larger $J_2$ stabilizes the nematic phase in a narrow region near the pair-condensation field. A devil's staircase of multi-pair condensates is conjectured for weak pair-attraction. A suppression of the spin-flip gap by many-body effects leads to an order-of-magnitude contraction of the nematic phase compared to naïve expectations. The proposed phase diagram should be broadly valid.

cond-mat.str-el↗

arXiv2023

Coexistence of superconductivity with partially filled stripes in the Hubbard model

Combining the complementary capabilities of two of the most powerful modern computational methods, we find superconductivity in both the electron- and hole-doped regimes of the two-dimensional Hubbard model (with next nearest neighbor hopping). In the electron-doped regime, superconductivity is weaker and is accompanied by antiferromagnetic Néel correlations at low doping. The strong superconductivity on the hole-doped side coexists with stripe order, which persists into the overdoped region with weaker hole density modulation. These stripe orders, neither filled as in the pure Hubbard model (no next nearest neighbor hopping) nor half-filled as seen in previous state-of-the-art calculations, vary in fillings between 0.6 and 0.8. The resolution of the tiny energy scales separating competing orders requires exceedingly high accuracy combined with averaging and extrapolating with a wide range of system sizes and boundary conditions. These results validate the applicability of this iconic model for describing cuprate high-$T_c$ superconductivity.

cond-mat.supr-con↗

arXiv2022

Conditional probability density functional theory

We present conditional probability (CP) density functional theory (DFT) as a formally exact theory. In essence, CP-DFT determines the ground-state energy of a system by finding the CP density from a series of independent Kohn-Sham (KS) DFT calculations. By directly calculating CP densities, we bypass the need for an approximate XC energy functional. In this work we discuss and derive several key properties of the CP density and corresponding CP-KS potential. Illustrative examples are used throughout to help guide the reader through the various concepts and theory presented. We explore a suitable CP-DFT approximation and discuss exact conditions, limitations, and results for selected examples.

physics.chem-ph↗

arXiv2022

Pairing Properties of the $t$-$t'$-$t''$-$J$ model

We study the pairing properties of the two-dimensional $t$-$t'$-$t''$-$J$ model, where $t'$ and $t''$ are second and third neighbor hoppings, at a doping level $x\approx0.1$. Recent studies of the $t$-$t'$-$J$ model find strong pairing for $t'>0$, associated with electron doping, but an absence of pairing for $t'<0$ associated with hole doping. This is in contrast to the cuprates, where the highest transition temperatures appear for hole doping. Model parameterizations for the cuprates estimate a $t''$ comparable to $t'$, which, in principle, might fix this discrepancy. However, we find that it does not; we observe a suppression of pairing for the hole-doped system ($t'<0, t''>0$) while for the electron-doped system ($t'>0, t''<0$) $d$-wave pairing is robust. Extended hoppings appear to be insufficient to make the one-band $t$-$t'$-$J$ model capable of describing the pairing in the hole doped system.

cond-mat.supr-con↗

arXiv2021

The ITensor Software Library for Tensor Network Calculations

ITensor is a system for programming tensor network calculations with an interface modeled on tensor diagram notation, which allows users to focus on the connectivity of a tensor network without manually bookkeeping tensor indices. The ITensor interface rules out common programming errors and enables rapid prototyping of tensor network algorithms. After discussing the philosophy behind the ITensor approach, we show examples of each part of the interface including Index objects, the ITensor product operator, tensor factorizations, tensor storage types, algorithms for matrix product state (MPS) and matrix product operator (MPO) tensor networks, quantum number conserving block-sparse tensors, and the NDTensors library. We also review publications that have used ITensor for quantum many-body physics and for other areas where tensor networks are increasingly applied. To conclude we discuss promising features and optimizations to be added in the future.

cs.MS↗

arXiv2021

Anisotropic-Exchange Magnets on a Triangular Lattice: Spin Waves, Accidental Degeneracies, and Dual Spin Liquids

We present an extensive overview of the phase diagram, spin-wave excitations, and finite-temperature transitions of the anisotropic-exchange magnets on an ideal nearest-neighbor triangular lattice. We investigate transitions between five principal classical phases of the corresponding model: ferromagnetic, Néel, its dual, and the two stripe phases. Transitions are identified by the spin-wave instabilities and by the Luttinger-Tisza approach. Some of the transitions are direct and others occur via intermediate phases with more complicated forms of ordering. In a portion of the Néel phase, we find spin-wave instabilities to a long-range spiral-like state. In the stripe phases, quantum fluctuations are mostly negligible, leaving the ordered moment nearly saturated even for the $S=1/2$ case. However, for a two-dimensional surface of the full 3D parameter space, the spin-wave spectrum in one of the stripe phases exhibits an enigmatic accidental degeneracy manifested by pseudo-Goldstone modes. As a result, despite the nearly classical ground state, the ordering transition temperature in a wide region of the phase diagram is significantly suppressed from the mean-field expectation. We identify this accidental degeneracy as due to an exact correspondence to an extended Kitaev-Heisenberg model with emergent symmetries that naturally lead to the pseudo-Goldstone modes. There are previously studied dualities within the Kitaev-Heisenberg model on the triangular lattice that are exposed here in a wider parameter space. One important implication of this correspondence for the $S=1/2$ case is the existence of a region of the spin-liquid phase that is dual to the spin-liquid phase discovered recently by us. We complement our studies by the density-matrix renormalization group of the $S=1/2$ model to confirm some of the duality relations and to verify the existence of the dual spin-liquid phase.

cond-mat.str-el↗

arXiv2021

Constructing Hubbard Models for the Hydrogen Chain using Sliced Basis DMRG

Sliced-basis DMRG(sb-DMRG) is used to simulate a chain of hydrogen atoms and to construct low-energy effective Hubbard-like models. The downfolding procedure first involves a change of basis to a set of atom-centered Wannier functions constructed from the natural orbitals of the exact DMRG one-particle density matrix. The Wannier function model is then reduced to a fewer-parameter Hubbard-like model, whose parameters are determined by minimizing the expectation value of the Wannier Hamiltonian in the ground state of the Hubbard Hamiltonian. This indirect variational procedure not only yields compact and simple models for the hydrogen chain, but also allows us to explore the importance of constraints in the effective Hamiltonian, such as the restricting the range of the single-particle hopping and two-particle interactions, and to assess the reliability of more conventional downfolding. The entanglement entropy for a model's ground state, cut in the middle, is an important property determining the ability of DMRG and tensor networks to simulate the model, and we study its variation with the range of the interactions. Counterintuitively, we find that shorter ranged interactions often have larger entanglement.

cond-mat.str-el↗

arXiv2021

Stripes, Antiferromagnetism, and the Pseudogap in the Doped Hubbard Model at Finite Temperature

The interplay between thermal and quantum fluctuations controls the competition between phases of matter in strongly correlated electron systems. We study finite-temperature properties of the strongly coupled two-dimensional doped Hubbard model using the minimally-entangled typical thermal states (METTS) method on width $4$ cylinders. We discover that a phase characterized by commensurate short-range antiferromagnetic correlations and no charge ordering occurs at temperatures above the half-filled stripe phase extending to zero temperature. The transition from the antiferromagnetic phase to the stripe phase takes place at temperature $T/t \approx 0.05$ and is accompanied by a step-like feature of the specific heat. We find the single-particle gap to be smallest close to the nodal point at $\mathbf{k}=(π/2, π/2)$ and detect a maximum in the magnetic susceptibility. These features bear a strong resemblance to the pseudogap phase of high-temperature cuprate superconductors. The simulations are verified using a variety of different unbiased numerical methods in the three limiting cases of zero temperature, small lattice sizes, and half-filling. Moreover, we compare to and confirm previous determinantal quantum Monte Carlo results on incommensurate spin-density waves at finite doping and temperature.

cond-mat.str-el↗

arXiv2021

Ground State Phase Diagram of the $t$-$t'$-$J$ model

We report results of large scale ground state density matrix renormalization group(DMRG) calculations on $t$-$t'$-$J$ cylinders with circumferences 6 and 8. We determine a rough phase diagram which appears to approximate the 2D system. While for many properties, positive and negative $t'$ values ($t'/t = \pm 0.2$) appear to correspond to electron and hole doped cuprate systems, respectively, the behavior of superconductivity itself shows an inconsistency between the model and the materials. The $t'<0$ (hole doped) region shows antiferromagnetism limited to very low doping, stripes more generally, and the familiar Fermi-surface of the hole doped cuprates. However, we find $t'<0$ strongly suppresses superconductivity. The $t'>0$ (electron doped) region shows the expected circular Fermi pocket of holes around the $(π,π)$ point and a broad low-doped region of coexisting antiferromagnetism and $d$-wave pairing with a strong triplet $p$ component at wave-vector $(π,π)$ induced by the antiferromagnetism and $d$-wave pairing. The pairing for the electron low-doped system with $t'>0$ is strong and unambiguous in the DMRG simulations. At larger doping another broad region with stripes in addition to weaker $d$-wave pairing and striped $p$-wave pairing appears. In a small doping region near $x=0.08$ for $t'\sim-0.2$, we find a new type of stripe involving unpaired holes located predominantly on chains spaced three lattice spacings apart. The undoped two-leg ladder regions in between mimic the short-ranged spin correlations seen in two-leg Heisenberg ladders.

cond-mat.str-el↗

arXiv2021

Hybrid gausslet/Gaussian basis sets

We introduce hybrid gausslet/Gaussian basis sets, where a standard Gaussian basis is added to a gausslet basis in order to increase accuracy near the nuclei while keeping the spacing of the grid of gausslets relatively large. The Gaussians are orthogonalized to the gausslets, which are already orthonormal, and approximations are introduced to maintain the diagonal property of the two electron part of the Hamiltonian, so that it continues to scale as the second power of the number of basis functions, rather than the fourth. We introduce several corrections to the Hamiltonian designed to enforce certain exact properties, such as the values of certain two-electron integrals. We also introduce a simple universal energy correction which compensates for the incompleteness of the basis stemming from the electron-electron cusps, based on the measured double occupancy of each basis function. We perform a number of Hartree Fock and full configuration interaction (full-CI) test calculations on two electron systems, and Hartree Fock on a ten-atom hydrogen chain, to benchmark these techniques. The inclusion of the cusp correction allows us to obtain complete basis set full-CI results, for the two electron cases, at the level of several microHartrees, and we see similar apparent accuracy for Hartree Fock on the ten-atom hydrogen chain.

physics.chem-ph↗

arXiv2020

Matrix product state recursion methods for strongly correlated quantum systems

We present a method for extrapolation of real-time dynamical correlation functions which can improve the capability of matrix product state methods to compute spectral functions. Unlike the widely used linear prediction method, which ignores the origin of the data being extrapolated, our recursion methods utilize a representation of the wavefunction in terms of an expansion of the same wavefunction and its translations at earlier times. This recursion method is exact for a noninteracting Fermi system. Surprisingly, the recursion method is also more robust than linear prediction at large interaction strength. We test this method on the Hubbard two-leg ladder and present more accurate results for the spectral function than previous studies.

cond-mat.str-el↗

arXiv2020

Bypassing the energy functional in density functional theory: Direct calculation of electronic energies from conditional probability densities

Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP approximations yield usefully accurate results for two-electron ions, the hydrogen dimer, and the uniform gas at all temperatures. CP-DFT has no self-interaction error for one electron, and correctly dissociates H2, both major challenges. For warm dense matter, classical CP-DFT calculations can overcome the convergence problems of Kohn-Sham DFT.

physics.chem-ph↗

arXiv2020

Density Matrix Renormalization Group Study of a One Dimensional Diatomic Molecule beyond the Born-Oppenheimer Approximation

We study one dimensional models of diatomic molecules where both the electrons and nuclei are treated as quantum particles, going beyond the usual Born-Oppenheimer approximation. The continuous system is approximated by a grid which computationally resembles a ladder, with the electrons living on one leg and the nuclei on the other. To simulate DMRG efficiently with this system, a three-site algorithm has been implemented. We also use a compression method to treat the long-range interactions between charged particles. We find that 1D diatomic molecules with spin-1/2 nuclei in the spin-triplet state will unbind when the mass of the nuclei reduces to only a few times larger than the electron mass, while the molecule with nuclei in the singlet state always binds, given the two electrons in their singlet state in both cases.

cond-mat.str-el↗

arXiv2020

Time Dependent Variational Principle with Ancillary Krylov Subspace

We propose an improved scheme to do the time dependent variational principle (TDVP) in finite matrix product states (MPS) for two-dimensional systems or one-dimensional systems with long range interactions. We present a method to represent the time-evolving state in a MPS with its basis enriched by state-averaging with global Krylov vectors. We show that the projection error is significantly reduced so that precise time evolution can still be obtained even if a larger time step is used. Combined with the one-site TDVP, our approach provides a way to dynamically increase the bond dimension while still preserving unitarity for real time evolution. Our method can be more accurate and exhibit slower bond dimension growth than the conventional two-site TDVP.

cond-mat.str-el↗

arXiv2020

Absence of superconductivity in the pure two-dimensional Hubbard model

We study the superconducting pairing correlations in the ground state of the doped Hubbard model -- in its original form without hopping beyond nearest neighbor or other perturbing parameters -- in two dimensions at intermediate to strong coupling and near optimal doping. The nature of such correlations has been a central question ever since the discovery of cuprate high-temperature superconductors. Despite unprecedented effort and tremendous progress in understanding the properties of this fundamental model, a definitive answer to whether the ground state is superconducting in the parameter regime most relevant to cuprates has proved exceedingly difficult to establish. In this work, we employ two complementary, state-of-the-art many-body computational methods, constrained path (CP) auxiliary-field quantum Monte Carlo (AFQMC) and density matrix renormalization group (DMRG) methods, deploying the most recent algorithmic advances in each. Systematic and detailed comparisons between the two methods are performed. The DMRG is extremely reliable on small width cylinders, where we use it to validate the AFQMC. The AFQMC is then used to study wide systems as well as fully periodic systems, to establish that we have reached the thermodynamic limit. The ground state is found to be non-superconducting in the moderate to strong coupling regime in the vicinity of optimal hole doping.

cond-mat.str-el↗