Many-body Wave Function Research Articles

Waveflow: Boundary-conditioned normalizing flows applied to fermionic wave functions

An efficient and expressive wave function Ansatz is key to scalable solutions for complex many-body electronic structures. While Slater determinants are predominantly used for constructing antisymmetric electronic wave function Ansätze, this construction can result in limited expressiveness when the targeted wave function is highly complex. In this work, we introduce Waveflow, an innovative framework for learning many-body fermionic wave functions using boundary-conditioned normalizing flows. Instead of relying on Slater determinants, Waveflow imposes antisymmetry by defining the fundamental domain of the wave function and applying necessary boundary conditions. A key challenge in using normalizing flows for this purpose is addressing the topological mismatch between the prior and target distributions. We propose using O-spline priors and I-spline bijections to handle this mismatch, which allows for flexibility in the node number of the distribution while automatically maintaining its square-normalization property. We apply Waveflow to a one-dimensional many-electron system, where we variationally minimize the system’s energy using variational quantum Monte Carlo (VQMC). Our experiments demonstrate that Waveflow can effectively resolve topological mismatches and faithfully learn the ground-state wave function.

Atomistic first-principles modeling of single donor spin-qubit

Using an impurity atom in crystal silicon as a spin-1/2 qubit has been made experimentally possible recently where the impurity atom acts as a quantum dot (QD). Quantum transport in and out of such a donor QD occurs in the sequential tunneling regime where a physical quantity of importance is the charging (addition) energy, which measures the energy necessary for adding an electron into the donor QD. In this work, we present a first-principles method to quantitatively predict the addition energy of the donor QD. Using density functional theory (DFT), we determine the impurity states that serve as the basis set for subsequent exact diagonalization calculation of the many-body states and energies of the donor QD. Due to the large effective Bohr radius of the conduction electrons in Si, very large supercells containing more than 10 000 atoms must be used to obtain accurate results. For the donor QD of a phosphorus impurity in bulk Si, the combined DFT and exact diagonalization predicts the first addition energy to be 53 meV, in good agreement with the corresponding experimental value. For the donor QD of an arsenic impurity in Si, the first addition energy is predicted to be 44.2 meV. The calculated many-body wave functions provide a vivid electronic picture of the donor QD.

Realizing multiband states with ultracold dipolar quantum simulators

The manipulation of dipolar interactions within ultracold molecular ensembles represents a pivotal advancement in experimental physics, aiming at the emulation of quantum phenomena unattainable through mere contact interactions. Our study uncovers regimes of multiband occupation which allow to probe more realistic, complex long-range interacting lattice models with ultracold dipolar simulators. By mapping out experimentally relevant ranges of potential depths, interaction strengths, particle fillings, and geometric configurations, we calculate the agreement between the state prepared in the quantum simulator and a target lattice state. We do so by separately calculating numerically exact many-body wave functions in the continuous space and single- or multiband lattice representations, and building their many-body state overlaps. Our findings reveal that for shallow lattices and stronger interactions above half filling, multiband population increases, resulting in fundamentally different ground states than the ones observed in simple lowest-band descriptions, e.g., striped vs checkerboard states. A wide range of probed parameter regimes in its turn provides a systematic and quantitative blueprint for realizing multiband states with two-dimensional quantum simulators employing ultracold dipolar molecules. Published by the American Physical Society 2024

Measurement of Enhanced Spin-Orbit Coupling Strength for Donor-Bound Electron Spins in Silicon.

While traditionally considered a deleterious effect in quantum dot spin qubits, the spin-orbit interaction is recently being revisited as it allows for rapid coherent control by on-chip AC electric fields. For electrons in bulk silicon, spin-orbit coupling (SOC) is intrinsically weak, however, it can be enhanced at surfaces and interfaces, or through atomic placement. Here it is showed that the strength of the spin-orbit coupling can be locally enhanced by more than two orders of magnitude in the manybody wave functions of multi-donor quantum dots compared to a single donor, reaching strengths so far only reported for holes or two-donor system with certain symmetry. These findings may provide a pathway toward all-electrical control of donor-bound spins in silicon using electric dipole spin resonance (EDSR).

Constrained Hamiltonian dynamics for electrons in magnetic field and additional forces besides the Lorentz force acting on electrons

Abstract We consider the forces acting on electrons in magnetic field including the constraints and a condition arising from quantum mechanics. The force is calculated as the electron mass, m e , multiplied by the total time-derivative of the velocity field evaluated using the quantum mechanical many-electron wave function. The velocity field includes a term of the Berry connection from the many-body wave function; thereby, quantum mechanical effects are included. It is shown that additional important forces besides the Lorentz force exist; they include the gradient of the electron velocity field kinetic energy, the gradient of the chemical potential, and the ‘force’ for producing topologically protected loop currents. These additional forces are shown to be important in superconductivity, electric current in metallic wires, and charging of capacitors.

Phases and coherence of strongly interacting finite bosonic systems in shallow optical lattice

We explore the ground states of strongly interacting bosons in the vanishingly small and weak lattices using the multiconfiguration time-dependent Hartree method for bosons (MCTDHB) which calculate numerically exact many-body wave function. Two new many-body phases: fragmented or quasi superfluid (QSF) and incomplete fragmented Mott or quasi Mott insulator (QMI) are emerged due to the strong interplay between short-range contact interaction and lattice depth. Fragmentation is utilized as a figure of merit to distinguish these two new phases. We utilize the eigenvalues of the reduced one-body density matrix and define an order parameter that characterizes the pathway from a very weak lattice to a deep lattice. We provide a detailed investigation through the measures of one- and two-body correlations and information entropy. We find that the structures in one- and two-body coherence are good markers to understand the gradual built-up of intra-well correlation and decay of inter-well correlation with increase in lattice depth. For the dipolar interaction, the many-body features become more distinct and true Mott state can appear even in a shallow lattice. Whereas, for incommensurate fraction of particles, incomplete localization happens that exhibits distinct features in the measure of two-body coherence.

Electronic excitations and spin interactions in chromium trihalides from embedded many-body wavefunctions

Although chromium trihalides are widely regarded as a promising class of two-dimensional magnets for next-generation devices, an accurate description of their electronic structure and magnetic interactions has proven challenging to achieve. Here, we quantify electronic excitations and spin interactions in CrX3 (X = Cl, Br, I) using embedded many-body wavefunction calculations and fully generalized spin Hamiltonians. We find that the three trihalides feature comparable d-shell excitations, consisting of a high-spin 4A2(t2g3eg0)\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$({t}_{2g}^{3}{e}_{g}^{0})$$\\end{document} ground state lying 1.5–1.7 eV below the first excited state 4T2 (t2g2eg1\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${t}_{2g}^{2}{e}_{g}^{1}$$\\end{document}). CrCl3 exhibits a single-ion anisotropy Asia = − 0.02 meV, while the Cr spin-3/2 moments are ferromagnetically coupled through bilinear and biquadratic exchange interactions of J1 = − 0.97 meV and J2 = − 0.05 meV, respectively. The corresponding values for CrBr3 and CrI3 increase to Asia = −0.08 meV and Asia= − 0.12 meV for the single-ion anisotropy, J1 = −1.21 meV, J2 = −0.05 meV and J1 = −1.38 meV, J2 = −0.06 meV for the exchange couplings, respectively. We find that the overall magnetic anisotropy is defined by the interplay between Asia and Adip due to magnetic dipole–dipole interaction that favors in-plane orientation of magnetic moments in ferromagnetic monolayers and bulk layered magnets. The competition between the two contributions sets CrCl3 and CrI3 as the easy-plane (Asia + Adip >0) and easy-axis (Asia + Adip <0) ferromagnets, respectively. The differences between the magnets trace back to the atomic radii of the halogen ligands and the magnitude of spin–orbit coupling. Our findings are in excellent agreement with recent experiments, thus providing reference values for the fundamental interactions in chromium trihalides.

Magnetization without spin: Effective Lagrangian of itinerant electrons

In this paper, an effective Lagrangian of an itinerant electron system of finite density at a finite magnetic field is obtained. It includes a Chern-Simons term of electromagnetic potentials of lower-scale dimensions compared to those studied before. This term has an origin in the many-body wave function and a unique topological property that is independent of a spin degree of freedom. The coupling strength is proportional to ρeB, which is singular at B=0 for a constant charge density. The effective Lagrangian at a finite B represents the physical effects at B≠0 properly. A universal shift of the magnetic field known as the Slater-Pauling curve is obtained from the effective Lagrangian.

Phases and dynamics of few fermionic impurities immersed in two-dimensional boson droplets

We unravel the ground state properties and emergent nonequilibrium dynamics of a mixture consisting of a few spin-polarized fermions embedded in a two-dimensional bosonic quantum droplet. For an increasingly attractive droplet-fermion interaction we find a transition from a spatially delocalized fermion configuration to a state where the fermions are highly localized and isolated. This process is accompanied by the rise of induced fermion-fermion interactions mediated by the droplet. Additionally, for increasing attractive droplet-fermion coupling, undulations in the droplet density occur in the vicinity of the fermions manifesting the back-action of the latter. Following interaction quenches from strong to weaker attractive droplet-fermion couplings reveals the spontaneous nucleation of complex excitation patterns in the fermion density such as ring- and cross-shaped structures. These stem from the enhanced interference of the fermions that remain trapped within the droplet, which emulates, to a good degree, an effective potential for the fermions. The non-negligible back-action of the droplet manifests itself in the fact that the effective potential predictions are less accurate at the level of the many-body wave function. Our results provide a paradigm for physics beyond the reduced single-component droplet model, unveiling the role of back-action in droplets and the effect of induced mediated interactions. Published by the American Physical Society 2024

Short-range expansion for the quantum many-body problem

In this work we derive a systematic short-range expansion of the many-body wave function. At leading order, the wave function is factorized to a zero-energy s-wave correlated pair and spectator particles, while terms that include energy derivatives and larger orbital angular momentum two-body functions appear at subleading orders. The validity of the expansion is tested for the two-body case, as well as the many-body case, where infinite neutron matter is considered. An accurate and consistent description of both coordinate-space two-body densities and the one-body momentum distribution is obtained. These results show the possibility to utilize such an expansion for describing different observables in strongly-interacting many-body systems, including nuclear, atomic and condensed-matter systems. This work also opens the path for a systematic description of large momentum transfer reactions in nuclear systems sensitive to short-range correlations, provides a link between such experiments and low-energy nuclear physics, and motivates measurement of new observables in these experiments.

Construction of Antisymmetric Variational Quantum States with Real Space Representation.

Electronic state calculations using quantum computers are mostly based on the second quantized formulation, which is suitable for qubit representation. Another way to describe electronic states on a quantum computer is based on the first quantized formulation, which is expected to achieve smaller scaling with respect to the number of basis functions than the second quantized formulation. Among basis functions, a real space basis is an attractive option for quantum dynamics simulations in the fault-tolerant quantum computation (FTQC) era. A major difficulty in the first quantized algorithm with a real space basis is state preparation for many-body electronic systems. This difficulty stems from the antisymmetry of electrons, and it is not straightforward to construct antisymmetric quantum states on a quantum circuit. In this study, we provide a design principle for constructing variational quantum circuits to prepare an antisymmetric quantum state. The proposed circuit generates the superposition of exponentially many Slater determinants, that is, multiconfiguration state, which provides a systematic approach to approximating the exact ground state. We performed the variational quantum eigensolver (VQE) to obtain the ground state of a one-dimensional hydrogen molecular system. As a result, the proposed circuit well reproduced the exact antisymmetric ground state and its energy, whereas the conventional variational circuit yielded neither the antisymmetric nor the symmetric state. Furthermore, we analyzed the many-body wave functions based on the quantum information theory, which illustrated the relation between the electron correlation and the quantum entanglement.

A simple linear algebra identity to optimize large-scale neural network quantum states

Neural-network architectures have been increasingly used to represent quantum many-body wave functions. These networks require a large number of variational parameters and are challenging to optimize using traditional methods, as gradient descent. Stochastic reconfiguration (SR) has been effective with a limited number of parameters, but becomes impractical beyond a few thousand parameters. Here, we leverage a simple linear algebra identity to show that SR can be employed even in the deep learning scenario. We demonstrate the effectiveness of our method by optimizing a Deep Transformer architecture with 3 × 105 parameters, achieving state-of-the-art ground-state energy in the J1–J2 Heisenberg model at J2/J1 = 0.5 on the 10 × 10 square lattice, a challenging benchmark in highly-frustrated magnetism. This work marks a significant step forward in the scalability and efficiency of SR for neural-network quantum states, making them a promising method to investigate unknown quantum phases of matter, where other methods struggle.

An Implementation of Nuclear Many-Body Wave Functions by the Superposition of Localized Gaussians

Abstract We introduce a new framework for the nuclear structure calculations, which describes the single-particle wave function as a superposition of localized Gaussians. It is a hybrid of the Hartree–Fock and antisymmetrized molecular dynamics (AMD) models. In the numerical calculations of oxygen, calcium isotopes, and $^{100}{\rm Sn}$, the framework shows its potential by significantly improving upon AMD and yielding results that are consistent with or even better than Hartree–Fock(–Bogoliubov) calculations based on harmonic oscillator expansions. In addition to the basic equations, general forms of the matrix elements are also given.

Neural canonical transformations for vibrational spectra of molecules.

The behavior of polyatomic molecules around their equilibrium positions can be regarded as that of quantum-coupled anharmonic oscillators. Solving the corresponding Schrödinger equations enables the interpretation or prediction of the experimental spectra of molecules. In this study, we developed a novel approach for solving the excited states of anharmonic vibrational systems. The normal coordinates of the molecules are transformed into new coordinates through a normalizing flow parameterized by a neural network. This facilitates the construction of a set of orthogonal many-body variational wavefunctions. This methodology has been validated on an exactly solvable 64-dimensional coupled harmonic oscillator, yielding numerical results with a relative error of 10-6. The neural canonical transformations are also applied to calculate the energy levels of two specific molecules, acetonitrile (CH3CN) and ethylene oxide (C2H4O). These molecules involve 12 and 15 vibrational modes, respectively. A key advantage of this approach is its flexibility concerning the potential energy surface, as it requires no specific form. Furthermore, this method can be readily implemented on large-scale distributed computing platforms, making it easy to extend to investigating complex vibrational structures.

Empowering deep neural quantum states through efficient optimization

Computing the ground state of interacting quantum matter is a long-standing challenge, especially for complex two-dimensional systems. Recent developments have highlighted the potential of neural quantum states to solve the quantum many-body problem by encoding the many-body wavefunction into artificial neural networks. However, this method has faced the critical limitation that existing optimization algorithms are not suitable for training modern large-scale deep network architectures. Here, we introduce a minimum-step stochastic-reconfiguration optimization algorithm, which allows us to train deep neural quantum states with up to 106 parameters. We demonstrate our method for paradigmatic frustrated spin-1/2 models on square and triangular lattices, for which our trained deep networks approach machine precision and yield improved variational energies compared to existing results. Equipped with our optimization algorithm, we find numerical evidence for gapless quantum-spin-liquid phases in the considered models, an open question to date. We present a method that captures the emergent complexity in quantum many-body problems through the expressive power of large-scale artificial neural networks.

Quantum Information Orbitals (QIO): Unveiling Intrinsic Many-Body Complexity by Compressing Single-Body Triviality.

The simultaneous treatment of static and dynamic correlations in strongly correlated electron systems is a critical challenge. In particular, finding a universal scheme for identifying a single-particle orbital basis that minimizes the representational complexity of the many-body wave function is a formidable and longstanding problem. As a contribution toward its solution, we show that the total orbital correlation actually reveals and quantifies the intrinsic complexity of the wave function, once it is minimized via orbital rotations. To demonstrate the power of this concept in practice, an iterative scheme is proposed to optimize the orbitals by minimizing the total orbital correlation calculated by the tailored coupled cluster singles and doubles (TCCSD) ansatz. The optimized orbitals enable the limited TCCSD ansatz to capture more nontrivial information on the many-body wave function, indicated by the improved wave function and energy. An initial application of this scheme shows great improvement of TCCSD in predicting the singlet ground state potential energy curves of the strongly correlated C2 and Cr2 molecule.

Downfolding from ab initio to interacting model Hamiltonians: comprehensive analysis and benchmarking of the DFT+cRPA approach

Model Hamiltonians are regularly derived from first principles to describe correlated matter. However, the standard methods for this contain a number of largely unexplored approximations. For a strongly correlated impurity model system, here we carefully compare a standard downfolding technique with the best possible ground-truth estimates for charge-neutral excited-state energies and wave functions using state-of-the-art first-principles many-body wave function approaches. To this end, we use the vanadocene molecule and analyze all downfolding aspects, including the Hamiltonian form, target basis, double-counting correction, and Coulomb interaction screening models. We find that the choice of target-space basis functions emerges as a key factor for the quality of the downfolded results, while orbital-dependent double-counting corrections diminish the quality. Background screening of the Coulomb interaction matrix elements primarily affects crystal-field excitations. Our benchmark uncovers the relative importance of each downfolding step and offers insights into the potential accuracy of minimal downfolded model Hamiltonians.

Quantum mechanics of composite fermions

We establish the quantum mechanics of composite fermions based on the dipole picture initially proposed by Read. It comprises three complimentary components: a wave equation for determining the wave functions of a composite fermion in ideal fractional quantum Hall states and when subjected to external perturbations, a wave-function for mapping a many-body wave function of composite fermions to a physical wave function of electrons, and a microscopic approach for determining the effective Hamiltonian of the composite fermion. The wave equation resembles the ordinary Schrödinger equation but has drift velocity corrections that are not present in the Halperin-Lee-Read theory. The wave-function constructs a physical wave function of electrons by projecting a state of composite fermions onto a half-filled bosonic Laughlin state of vortices. Remarkably, Jain's wave-function can be reinterpreted as the new in an alternative wave-function representation of composite fermions. The dipole picture and the effective Hamiltonian can be derived from the microscopic model of interacting electrons confined in a Landau level, with all parameters determined. In this framework, we can construct the physical wave function of a fractional quantum Hall state deductively by solving the wave equation and applying the wave-function , based on the effective Hamiltonian derived from first principles, rather than relying on intuition or educated guesses. For ideal fractional quantum Hall states in the lowest Landau level, the approach reproduces the well-established results of the standard theory of composite fermions. We further demonstrate that the reformulated theory of composite fermions can be easily generalized for flat Chern bands. Published by the American Physical Society 2024

Scale and conformal invariance in rotating interacting few-fermion systems

We show that rotating two-dimensional Fermi gases possess a nonrelativistic scale and conformal invariance at weak but nonzero interactions, where the scale invariance of universal short-range interactions is not yet broken by quantum effects. We demonstrate the symmetry in the excitation spectrum of few-fermion ensembles in a harmonic trap obtained by exact diagonalization. The excitation spectrum is shown to split in a set of primary states and derived excited states that consist of breathing modes as well as two different center-of-mass excitations, which describe cyclotron and guiding-center excitations of the total particle cloud. Furthermore, the conformal symmetry is manifest in the many-body wave function, where it dictates the form of the hyperradial component, which we demonstrate using Monte Carlo sampling of few-body wave functions. Published by the American Physical Society 2024

Ground states of planar dipolar rotor chains with recurrent neural networks

In this contribution, we employ a recurrent neural network (RNN) architecture in a variational optimization to obtain the ground state of linear chains of planar, dipolar rotors. We test different local basis sets and discuss their impact on the sign structure of the many-body ground state wavefunction. It is demonstrated that the RNN ansatz we employ is able to treat systems with and without a sign problem in the ground state. For larger chains with up to 50 rotors, accurate properties, such as correlation functions and Binder parameters, are calculated. By employing quantum annealing, we show that precise entanglement properties can be obtained. All these properties allow one to identify a quantum phase transition between a paraelectric and a ferroelectric quantum phase.