General Wave Functions Research Articles

Unified Variational Approach Description of Ground-State Phases of the Two-Dimensional Electron Gas.

The two-dimensional electron gas (2DEG) is a fundamental model, which is drawing increasing interest because of recent advances in experimental and theoretical studies of 2D materials. Current understanding of the ground state of the 2DEG relies on quantum MonteCarlo calculations, based on variational comparisons of different Ansätze for different phases. We use a single variational ansatz, a general backflow-type wave function using a message-passing neural quantum state architecture, for a unified description across the entire density range. The variational optimization consistently leads to lower ground-state energies than previous best results. Transition into a Wigner crystal (WC) phase occurs automatically at r_{s}=37±1, a density lower than currently believed. Between the liquid and WC phases, the same ansatz and variational search strongly suggest the existence of intermediate states in a broad range of densities, with enhanced short-range nematic spin correlations.

Evolution of the wave function's shape in a time-dependent harmonic potential

Abstract An effective operational approach to quantum mechanics is to focus on the evolution of wave packets, for which the wave function can be seen in the semi-classical regime as representing a classical motion dressed with extra degrees of freedom describing the shape of the wave packet and its fluctuations. These quantum dressing are independent degrees of freedom, mathematically encoded in the higher moments of the wave function. We review how to extract the effective dynamics for Gaussian wave packets evolving according to the Schrödinger equation with time-dependent potential in a 1 + 1-dimensional spacetime, and derive the equations of motion for the quadratic uncertainty. We then show how to integrate the evolution of all the higher moments for a general wave function in a time-dependent harmonic potential.

General exponential basis set parametrization: Application to time-dependent bivariational wave functions.

We present equations of motion (EOMs) for general time-dependent wave functions with exponentially parameterized biorthogonal basis sets. The equations are fully bivariational in the sense of the time-dependent bivariational principle and offer an alternative, constraint-free formulation of adaptive basis sets for bivariational wave functions. We simplify the highly non-linear basis set equations using Lie algebraic techniques and show that the computationally intensive parts of the theory are, in fact, identical to those that arise with linearly parameterized basis sets. Thus, our approach offers easy implementation on top of existing code in the context of both nuclear dynamics and time-dependent electronic structure. Computationally tractable working equations are provided for single and double exponential parametrizations of the basis set evolution. The EOMs are generally applicable for any value of the basis set parameters, unlike the approach of transforming the parameters to zero at each evaluation of the EOMs. We show that the basis set equations contain a well-defined set of singularities, which are identified and removed by a simple scheme. The exponential basis set equations are implemented in conjunction with the time-dependent modals vibrational coupled cluster (TDMVCC) method, and we investigate the propagation properties in terms of the average integrator step size. For the systems we test, the exponentially parameterized basis sets yield slightly larger step sizes compared to the linearly parameterized basis set.

Attosecond ionization dynamics of modulated, few-cycle XUV pulses

Few-cycle, attosecond extreme ultraviolet (XUV) pulses in the strong field regime are becoming experimentally feasible, prompting theoretical investigating of the ionization dynamics induced by such pulses. Here, we provide a systematic study of the atomic ionization dynamics beyond the regime of the slowly varying envelope approximation. We discuss the properties of such XUV pulses and report on temporal and spectral modulations unique to the attosecond nature of the pulse. By employing different levels of theory, namely the numerical solution to the time-dependent Schrödinger equation, perturbation theory and a semi-analytical approach, we investigate the ionization of atoms by modulated, few-cycle XUV pulses and distinguish first and higher order effects. In particular, we study attosecond ionization in different intensity regimes aided by a general wave function splitting algorithm. Our results show that polarization and interference effects in the continuum prominently drive ionization in the few-cycle regime and report on carrier-envelope phase (CEP)- and intensity-dependent asymmetries in the photoelectron spectra. The use of spectrally modulated attosecond pulses allows us to distinguish between temporal effects causing asymmetries and dynamic interference, and spectral effects inducing a redshift of the photoelectron spectrum.

Solving Anderson Impurity Model by the Effective Hamiltonian Theory

We apply the Self-Consistent Effective Hamiltonian Theory (SCEHT), which uses a general variational Fermionic many-body wave function to generate an effective Hamiltonian in a quadratic form, to the Anderson impurity model. The chiral symmetry-breaking quadratic effective Hamiltonian is solved exactly for the single Fermion excitation spectrum. We validate the theory by numerically solving a model problem. The solution shows the correct Kondo resonance in the quasi-particle density of states.

N-body correlation of Tonks–Girardeau gas

For the well-known exponential complexity it is a giant challenge to calculate the correlation function for general many-body wave function. We investigate the ground state $n$th-order correlation functions of the Tonks-Girardeau (TG) gases. Basing on the wavefunction of free fermions and Bose-Fermi mapping method we obtain the exact ground state wavefunction of TG gases. Utilizing the properties of Vandermonde determinant and Toeplitz matrix, the $n$th-order correlation function is formulated as $(N-n)$-order Toeplitz determinant, whose element is the integral dependent on 2$(N-n)$ sign functions and can be computed analytically. By reducing the integral on domain $[0,2\pi]$ into the summation of the integral on several independent domains, we obtain the explicit form of the Toeplitz matrix element ultimately. As the applications we deduce the concise formula of the reduced two-body density matrix and discuss its properties. The corresponding natural orbitals and their occupation distribution are plotted. Furthermore, we give a concise formula of the reduced three-body density matrix and discuss its properties. It is shown that in the successive second measurements, atoms appear in the regions where atoms populate with the maximum probability in the first measurement.

A Hartree-Fock-Bogoliubov Study on the Pairing Correlations of the Isotopes of Cobalt

Background: The phenomena of nucleon pairing could be outlined from the Bethe-Weizäcker semi-empirical formula, from which the nuclear properties, viz. the binding energy, stability, shape etc. could be clearly sketched. Though the pairing correlation seems to be a small correction to the binding energy term, it plays a determinative role in defining the structure of nuclear systems. The addition to the binding energy in turn affects the position of the isotope on the dripline and hence increases the stability.
 Purpose: To study the effects of pairing on the ground state properties of the isotopes of Cobalt.
 Methods: We use Hartree-Fock-Bogoliubov (HFB) theory for the study. The general wave functions for the HFB approach are determined from variational principle. The eigen functions for the Hamiltonian are connected with the particle operators through the Bogoliubov transformations. The Hartree-Fock energy is obtained through the minimization of the variational parameter and the HFB equation is solved by iterative diagonalization by restoring the particle number symmetry.
 Results: The HFB analysis substantiates the effect of pairing correlation on binding energies, neutron and proton pairing energies, neutron and proton pairing gaps and one- and two-neutron separation energies of the Cobalt isotopes. The binding energies and one and two-neutron separation energies match with the experimental values and for pairing energies and pairing gaps, the regions where pairing is significant and the effects of shell closure at the vicinity of magic configuration of neutrons could be recognized.
 Conclusion: The Hartree-Fock-Bogoliubov calculations of the effects of pairing could be used as an efficient tool to study the nuclear structure. It can be ascertained that pairing plays an important role in determining the ground state properties of atomic nuclei.

Entanglement-Optimal Trajectories of Many-Body Quantum Markov Processes.

We develop a novel approach aimed at solving the equations of motion of open quantum many-body systems. It is based on a combination of generalized wave function trajectories and matrix product states. We introduce an adaptive quantum stochastic propagator, which minimizes the expected entanglement in the many-body quantum state, thus minimizing the computational cost of the matrix product state representation of each trajectory. We illustrate this approach on the example of a one-dimensional open Brownian circuit. We show that this model displays an entanglement phase transition between area and volume law when changing between different propagators and that our method autonomously finds an efficiently representable area law unraveling.

Bosonic field digitization for quantum computers

Quantum simulation of quantum field theory is a flagship application of quantum computers that promises to deliver capabilities beyond classical computing. The realization of quantum advantage will require methods that can accurately predict error scaling as a function of the resolution and parameters of the model and that can be implemented efficiently on quantum hardware. In this paper, we address the representation of lattice bosonic fields in a discretized field amplitude basis, develop methods to predict error scaling, and present efficient qubit implementation strategies. A low-energy subspace of the bosonic Hilbert space, defined by a boson occupation number cutoff, can be represented with exponentially good accuracy by a low-energy subspace of a finite-size Hilbert space. The finite representation construction and the associated errors are directly related to the accuracy of the Nyquist-Shannon sampling and the finite Fourier transforms of the boson number states in the field and the conjugate-field bases. We analyze the relation between the boson mass, the discretization parameters used for wave function sampling, and the finite representation size. Numerical simulations of small size ${\mathrm{\ensuremath{\Phi}}}^{4}$ problems demonstrate that the boson mass optimizing the sampling of the ground state wave function is a good approximation to the optimal boson mass yielding the minimum low-energy subspace size. However, we find that accurate sampling of general wave functions does not necessarily result in accurate representation. We develop methods for validating and adjusting the discretization parameters to achieve more accurate simulations.

Mass spectra, wave functions and mixing effects of the (bcq) baryons

Mass spectra and wave functions of the J^P=frac{1}{2}^+ (bcq) baryons are calculated by the relativistic Bethe–Salpeter equation (BSE) with considering the mixing effects between the 1^+ and 0^+ (bc)-diquarks inside. Based on the diquark picture, the three-body problem of baryons is transformed into two two-body problems. The BSE and wave functions of the 0^+ diquark are given, and then solved numerically to obtain the effective mass spectra and form factors. Also we present the wave functions at zero point for the (bc)-diquark. Considering the obtained diquark form factors, the (bcq) baryons are then described by the BSE as the bound state of a diquark and a light quark, where the interaction kernel includes the inner transitions between the 0^+ and 1^+ diquarks. The general wave function of the frac{1}{2}^+ (bcq) baryons is constructed and solved to obtain the corresponding mass spectra. Especially, by using the obtained wave functions, the mixing effects between Xi _{bc}(Omega _{bc}) and Xi _{bc}'(Omega '_{bc}) in ground states are computed and determined to be small (sim !1%). The numerical results indicate that it is a good choice to take Xi _{bc} and Xi '_{bc} as the baryon states with the inside (bc)-diquarks occupying the definite spin.

Filtering states with total spin on a quantum computer

Starting from a general wave function described on a set of spins/qubits, we propose several quantum algorithms to extract the components of this state on eigenstates of the total spin ${\bf S}^2$ and its azimuthal projection $S_z$. The method plays the role of total spin projection and gives access to the amplitudes of the initial state on a total spin basis. The different algorithms have various degrees of sophistication depending on the requested tasks. They can either solely project onto the subspace with good total spin or completely uplift the degeneracy in this subspace. After each measurement, the state collapses to one of the spin eigenstates that could be used for post-processing. For this reason, we call the method Total Quantum Spin filtering (TQSf). Possible applications ranging from many-body physics to random number generators are discussed.

Toward emulating nuclear reactions using eigenvector continuation

We construct an efficient emulator for two-body scattering observables using the general (complex) Kohn variational principle and trial wave functions derived from eigenvector continuation. The emulator simultaneously evaluates an array of Kohn variational principles associated with different boundary conditions, which allows for the detection and removal of spurious singularities known as Kohn anomalies. When applied to the K-matrix only, our emulator resembles the one constructed by Furnstahl et al. (2020) [29] although with reduced numerical noise. After a few applications to real potentials, we emulate differential cross sections for 40Ca(n,n) scattering based on a realistic optical potential and quantify the model uncertainties using Bayesian methods. These calculations serve as a proof of principle for future studies aimed at improving optical models.

Directly Measuring a Multiparticle Quantum Wave Function via Quantum Teleportation.

We propose a new method to directly measure a general multiparticle quantum wave function, a single matrix element in a multi-particle density matrix, by quantum teleportation. The density matrix element is embedded in a virtual logical qubit and is nondestructively teleported to a single physical qubit for readout. We experimentally implement this method to directly measure the wave function of a photonic mixed quantum state beyond a single photon using a single observable for the first time. Our method also provides an exponential advantage over the standard quantum state tomography in measurement complexity to fully characterize a sparse multiparticle quantum state.

Quantum Implications of Non-Extensive Statistics

Exploring the analogy between quantum mechanics and statistical mechanics, we formulate an integrated version of the Quantropy functional. With this prescription, we compute the propagator associated to Boltzmann–Gibbs statistics in the semiclassical approximation as K=F(T)exp(iScl/ℏ). We determine also propagators associated to different nonadditive statistics; those are the entropies depending only on the probability S± and Tsallis entropy Sq. For S±, we obtain a power series solution for the probability vs. the energy, which can be analytically continued to the complex plane and employed to obtain the propagators. Our work is motivated by the work of Nobre et al. where a modified q-Schrödinger equation is obtained that provides the wave function for the free particle as a q-exponential. The modified q-propagator obtained with our method leads to the same q-wave function for that case. The procedure presented in this work allows to calculate q-wave functions in problems with interactions determining nonlinear quantum implications of nonadditive statistics. In a similar manner, the corresponding generalized wave functions associated to S± can also be constructed. The corrections to the original propagator are explicitly determined in the case of a free particle and the harmonic oscillator for which the semiclassical approximation is exact, and also the case of a particle with an infinite potential barrier is discussed.

Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioning.

Building chemical models from state-of-the-art electronic structure calculations is not an easy task, since the high-dimensional information contained in the wave function needs to be compressed and read in terms of the accepted chemical language. We have already shown (Phys. Chem. Chem. Phys.2018, 20, 2136830095829) how to access Lewis structures from general wave functions in real space by reformulating the adaptive natural density partitioning (AdNDP) method proposed by Zubarev and Boldyrev (Phys. Chem. Chem. Phys.2008, 10, 520718728862). This provides intuitive Lewis descriptions from fully orbital invariant position space descriptors but depends on not immediately accessible higher order cumulant density matrices. By using an open quantum systems (OQS) perspective, we here show that the rigorously defined OQS fragment natural orbitals can be used to build a consistent real space adaptive natural density partitioning based only on spatial information and the system’s one-particle density matrix. We show that this rs-AdNDP approach is a cheap, efficient, and robust technique that immerses electron counting arguments fully in the real space realm.

An Analytical Approach to the Universal Wave Function and Its Gravitational Effect

Based on quantum origin of the universe, in this article we find that the universal wave function can be far richer than the superposition of many classical worlds studied by Everett. By analyzing the more general universal wave function and its unitary evolutions, we find that on small scale we can obtain Newton’s law of universal gravity, while on the scale of galaxies we naturally derive gravitational effects corresponding to dark matter, without modifying any physical principles or hypothesizing the existence of new elementary particles. We find that an auxiliary function having formal symmetry is very useful to predict the evolution of the classical information in the universal wave function.

Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo

AbstractInspired by the universal approximation theorem and widespread adoption of artificial neural network techniques in a diversity of fields, feed‐forward neural networks are proposed as a general purpose trial wave function for quantum Monte Carlo simulations of continuous many‐body systems. Whereas for simple model systems the whole many‐body wave function can be represented by a neural network, the antisymmetry condition of non‐trivial fermionic systems is incorporated by means of a Slater determinant. To demonstrate the accuracy of the trial wave functions, an exactly solvable model system of two trapped interacting particles, as well as the hydrogen dimer, is studied.

Calculating the distance from an electronic wave function to the manifold of Slater determinants through the geometry of Grassmannians

The set of all electronic states that can be expressed as a single Slater determinant forms a submanifold, isomorphic to the Grassmannian, of the projective Hilbert space of wave functions. We explored this fact by using tools of Riemannian geometry of Grassmannians as described by Absil et. al [Acta App. Math. 80, 199 (2004)], to propose an algorithm that converges to a Slater determinant that is critical point of the overlap function with a correlated wave function. This algorithm can be applied to quantify the entanglement or correlation of a wave function. We show that this algorithm is equivalent to the Newton method using the standard parametrization of Slater determinants by orbital rotations, but it can be more efficiently implemented because the orbital basis used to express the correlated wave function is kept fixed throughout the iterations. We present the equations of this method for a general configuration interaction wave function and for a wave function with up to double excitations over a reference determinant. Applications of this algorithm to selected electronic systems are also presented and discussed.

Multidimensional Tunneling Dynamics Employing Quantum-Trajectory Guided Adaptable Gaussian Bases.

An efficient basis representation of time-dependent wavefunctions is essential for theoretical studies of high-dimensional molecular systems exhibiting large-amplitude motion. For fully coupled anharmonic systems, the complexity of a general wavefunction scales exponentially with the system size; therefore, for practical reasons, it is desirable to adapt the basis to the time-dependent wavefunction at hand. Often times on this quest for a minimal basis representation, time-dependent Gaussians are employed, in part because of their localization in both configuration and momentum spaces and also because of their direct connection to classical and semiclassical dynamics, guiding the evolution of the basis function parameters. In this work, the quantum-trajectory guided adaptable Gaussian (QTAG) bases method [ J. Chem. Theory Comput. 2020, 16, 18-34] is generalized to include correlated, i.e., non-factorizable, basis functions, and the performance of the QTAG dynamics is assessed on benchmark system/bath tunneling models of up to 20 dimensions. For the popular choice of initial conditions describing tunneling between the reactant/product wells, the minimal "semiclassical" description of the bath modes using essentially a single multidimensional basis function combined with the multi-Gaussian representation of the tunneling mode is shown to capture the dominant features of dynamics in a highly efficient manner.

From orbitals to observables and back

Molecular orbital framework is of central importance in chemistry. Often used by chemists and physicists to gain insight into molecular properties, Hartree-Fock or Kohn-Sham orbitals are obtained from rather crude treatments and, strictly speaking, are not observables. Yet, quantum mechanics offers a route for connecting general many-electron wavefunctions with reduced quantities-density matrices and orbitals-which give rise to observable properties. Such mapping makes possible, in principle, reconstruction of these objects from sufficiently detailed experimental data. This Perspective discusses Dyson orbitals and various types of natural transition orbitals and illustrates their role in modeling and interpreting different types of spectroscopic measurements.