Wave Functions Research Articles

STOCHASTIC DISTURBANCE BY “WHITE” NOISE WAVE FUNCTIONS IN THE PARABOLIC POTENTIAL AND STATISTICAL WAVE PACKET LIFETIME DISTRIBUTION

The work examines the parabolic potential, which as the whole is subject to the stochastic influence of the random process of “white” noise, and the dynamics of the wave function of a particle in it. Based on the found solu- tions to the nonstationary Schrödinger equation, the time evolution of the wave function is considered. The problem of destroying the wave packet of a particle is formulated and analyzed, which is realized when the condition of achieving the dispersion of the packet of a given size is met. For the random variable – time to destruction – the probability distribution density is given.

Cavity-modified local and non-local electronic interactions in molecular ensembles under vibrational strong coupling.

Resonant vibrational strong coupling (VSC) between molecular vibrations and quantized field modes of low-frequency optical cavities constitutes the conceptual cornerstone of vibro-polaritonic chemistry. In this work, we theoretically investigate the role of complementary nonresonant electron-photon interactions in the cavity Born-Oppenheimer (CBO) approximation. In particular, we study cavity-induced modifications of local and non-local electronic interactions in dipole-coupled molecular ensembles under VSC. Methodologically, we combine CBO perturbation theory (CBO-PT) [E. W. Fischer and P. Saalfrank, J. Chem. Theory Comput. 19, 7215 (2023)] with non-perturbative CBO Hartree-Fock (HF) and coupled cluster (CC) theories. In a first step, we derive up to second-order CBO-PT cavity potential energy surfaces, which reveal non-trivial intra- and inter-molecular corrections induced by the cavity. We then introduce the concept of a cavity reaction potential (CRP), minimizing the electronic energy in the cavity subspace to discuss vibro-polaritonic reaction mechanisms. We present reformulations of CBO-HF and CBO-CC approaches for CRPs and derive second-order approximate CRPs from CBO-PT for unimolecular and bimolecular scenarios. In the unimolecular case, we find small local modifications of molecular potential energy surfaces for selected isomerization reactions dominantly captured by the first-order dipole fluctuation correction. Excellent agreement between CBO-PT and non-perturbative wave function results indicates minor VSC-induced state relaxation effects in the single-molecule limit. In the bimolecular scenario, CBO-PT reveals an explicit coupling of interacting dimers to cavity modes besides cavity-polarization dependent dipole-induced dipole and van der Waals interactions with enhanced long-range character. An illustrative CBO-coupled cluster theory with singles and doubles-based numerical analysis of selected molecular dimer models provides a complementary non-perturbative perspective on cavity-modified intermolecular interactions under VSC.

Qudit-based variational quantum eigensolver using photonic orbital angular momentum states.

Solving the electronic structure problem is a notorious challenge in quantum chemistry and material science. Variational quantum eigensolver (VQE) is a promising hybrid classical-quantum algorithm for finding the lowest-energy configuration of a molecular system. However, it typically requires many qubits and quantum gates with substantial quantum circuit depth to accurately represent the electronic wave function of complex structures. Here, we propose an alternative approach to solve the electronic structure problem using VQE with a single qudit. Our approach exploits a high-dimensional orbital angular momentum state of a heralded single photon and notably reduces the required quantum resources compared to conventional multi-qubit-based VQE. We experimentally demonstrate that our single-qudit-based VQE can efficiently estimate the ground state energy of hydrogen (H2) and lithium hydride (LiH) molecular systems corresponding to two- and four-qubit systems, respectively. We believe that our scheme opens a pathway to perform a large-scale quantum simulation for solving more complex problems in quantum chemistry and material science.

Tuning the optical absorption and exciton bound states of germanene by chemical functionalization

We present a comprehensive study of buckled honeycomb germanene functionalized with alternately bonded side groups hydroxyl (–H), methyl (–CH3) and trifluoro methyl (–CF3). By means of most modern theoretical and computational methods we determine the atomic geometries versus the functionalizing groups. The quasiparticle excitation effects on the electronic structure are taken into account by means of exchange-correlation treatment within the GW framework. The Bethe–Salpeter equation is solved ab initio to derive optical spectra including excitonic and quasiparticle effects. Band edge excitons are investigated in detail. The binding properties are compared with those resulting from model studies. The functionalization leads to significantly modified band structures compared with pristine germanene. The Dirac bands near the K point are destroyed and direct gaps appear at the \\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\Gamma$$\\end{document} point. Together with the many-body effects, quasiparticle gaps of 2.3, 1.8 or 1.0 eV result for –H, –CH3 and –CF3 functionalization. Totally different absorption spectra are found for in-plane and out-of-plane light polarization. Strongly bound excitons are visible below the quasiparticle band edge with binding energies of about 0.5, 0.4 or 0.3 eV. The nature of these band-gap excitons is investigated via their wave function, the contribution of various interband combinations and the dipole selection rules.

Wave function approach to the off-shell T-matrix for the Deng–Fan potential

Wave function approach to the off-shell T-matrix for the Deng–Fan potential

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

Crystalline electric field excitations and their nonlinear splitting under magnetic fields in YbOCl

Recently reported van der Waals layered honeycomb rare-earth chalcohalides REChX (RE = rare earth, Ch = chalcogen, and X = halogen) are considered to be promising Kitaev spin liquid (KSL) candidates. The high-quality single crystals of YbOCl, a representative member of the family with an effective spin of 1/2, are available now. The crystalline electric field (CEF) excitations in a rare-earth spin system are fundamentally important for understanding both finite-temperature and ground-state magnetism but remain unexplored in YbOCl so far. In this paper, we conduct a comprehensive Raman scattering study to unambiguously identify the CEF excitations in YbOCl and determine the CEF parameters and wave functions. Our Raman experiments further reveal the anomalous nonlinear CEF splitting under magnetic fields. We have grown single crystals of YbOCl, the nonmagnetic LuOCl, and the diluted magnetic Lu0.86Yb0.14OCl to make a completely comparative investigation. Polarized Raman spectra on the samples at 1.8 K allow us to clearly assign all the Raman-active phonon modes and explicitly identify the CEF excitations in YbOCl. The CEF excitations are further examined using temperature-dependent Raman measurements and careful symmetry analysis based on Raman tensors related to CEF excitations. By applying the CEF Hamiltonian to the experimentally determined CEF excitations, we extract the CEF parameters and eventually determine the CEF wave functions. The study experimentally pins down the CEF excitations in the Kitaev compound YbOCl and sets a foundation for understanding its finite-temperature magnetism and exploring the possible nontrivial spin ground state. Published by the American Physical Society 2024

Accurate Calculation of Interatomic Forces with Neural Networks Based on a Generative Transformer Architecture.

Using neural networks to express electronic wave functions represents a new paradigm for solving the Schrödinger equation in quantum chemistry. For practical quantum chemistry simulations, one needs to know not only energies of molecules, but also accurate forces acting on constituent atoms. In this work, we achieve the accurate calculation of interatomic forces on QiankunNet, a platform that combines transformer-based deep neural networks with efficient batched autoregressive sampling. Our approach permits the application of the Hellmann-Feynman theorem to force calculations without introducing corrective Pulay terms. The results show that the calculated interatomic forces are in close agreement with those derived from the full configuration interaction method, irrespective of whether the system is a simple molecule or a strongly correlated electron system like a linear hydrogen chain. Furthermore, the calculated interatomic forces are employed for atomic relaxation in the torsional rotation process of ethylene, and the energy barrier obtained from the scanned potential energy surface is in excellent agreement with the experiment. Our work contributes to the application of artificial intelligence to broader quantum chemistry simulations, such as modeling challenging chemical transformations where electron correlations are difficult to describe.

Achromatic solutions of the color constancy problem: the Helmholtz–Kohlrausch effect explained

For given tristimulus values X, Y, Z of the object with reflectance ρ(λ) viewed under an illuminant S(λ) with tristimulus values X0, Y0, Z0, an earlier algorithm constructs the smoothest metameric estimate ρ0(λ) under S(λ) of ρ(λ), independent of the amplitude of S(λ). It satisfies a physical property of ρ(λ), i.e., 0≤ρ0(λ)≤1, on the visual range. The second inequality secures the condition that for no λ the corresponding patch returns more radiation from S(λ) than is incident on it at λ, i.e., ρ0(λ) is a fundamental metameric estimate; ρ0(λ) and ρ(λ) differ by an estimation error causing perceptual variables assigned to ρ0(λ) and ρ(λ) under S(λ) to differ under the universal reference illuminant E(λ)=1 for all λ, tristimulus values X E , Y E , Z E . This color constancy error is suppressed but not nullified by three narrowest nonnegative achromatic response functions A i (λ) defined in this paper, replacing the cone sensitivities and invariant under any nonsingular transformation T of the color matching functions, a demand from theoretical physics. They coincide with three functions numerically constructed by Yule apart from an error corrected here. S(λ) unknown to the visual system as a function of λ is replaced by its nonnegative smoothest metameric estimate S0(λ) with tristimulus values made available in color rendering calculations, by specular reflection, or determined by any educated guess; ρ(λ) under S(λ) is replaced by its corresponding color R0(λ) under S0(λ) like ρ(λ) independent of the amplitude of S0(λ). The visual system attributes to R0(λ)E(λ) one achromatic variable, in the CIE case defined by y(λ)/Y E , replaced by the narrowest middle wave function A2(λ) normalized such that the integral of A2(λ)E(λ) over the visual range equals unity. It defines the achromatic variable ξ2, A(λ), and ξ as described in the paper. The associated definition of present luminance explains the Helmholtz–Kohlrausch effect in the last figure of the paper and rejects CIE 1924 luminance that fails to do so. It can be understood without the mathematical details.

Efficient and Robust Ab Initio Self-Consistent Field Acceleration Algorithm Based on a Semiempirical Model Hamiltonian.

A novel doubly iterative self-consistent field (SCF) approach using a semiempirical model Hamiltonian (denoted as the SMH algorithm) is proposed to accelerate the Hartree-Fock (HF) and density functional theory (DFT) calculations. This method first constructs the Fock matrix exactly in each SCF macroiteration, followed by a few SCF microiterations, where the Fock matrix is incrementally updated using an inexpensive semiempirical approximation. This leads to an improved wave function in each SCF macroiteration with minimal additional cost, and therefore a reduced number of exact Fock builds is required for SCF convergence. The SMH algorithm can be combined with conventional SCF convergence techniques such as level shifting, direct inversion in the iterative subspace (DIIS), and energy-DIIS (EDIIS). When integrated with DIIS, SMH enhances the convergence of simple organic molecules by approximately 10% compared to plain DIIS, with speedups of up to 60% for the more challenging transition metal systems compared to EDIIS + DIIS. Our results show that SMH is a reliable SCF accelerator that seldom deteriorates convergence and is highly robust.

Impact of fractional and integer order derivatives on the [formula omitted]-dimensional fractional Davey–Stewartson–Kadomtsev–Petviashvili equation

In this study, the closed-form wave solutions of the (4+1)-dimensional fractional Davey–Stewartson–Kadomtsev–Petviashvili equation are investigated using the modified auxiliary equation method and the Jacobi elliptic function method. In the analysis, two fractional derivatives known as M-truncated, beta and integer order derivative are used. The fractional-order partial differential equation is transformed into an integer-order ordinary differential equation by using the wave transformation, fractional derivatives, and integer-order derivatives. As a result, wave function solutions are found, including bell shape, W-shaped, composite dark-bright and periodic wave. The effects of free parameters on the amplitudes and wave behaviors are illustrated. It is demonstrated extensively that changes in the free parameters lead to changes in the wave amplitude. A comparison of solutions using the two types of fractional derivatives and the integer-order derivatives is included. The effects of the beta derivative, the M-truncated derivative and integer order derivative on the considered model are presented using 2D and 3D figures.

Interaction-Induced Crystalline Topology of Excitons.

We apply the topological theory of symmetry indicators to interaction-induced exciton band structures in centrosymmetric semiconductors. Crucially, we distinguish between the topological invariants inherited from the underlying electron and hole bands and those that are intrinsic to the exciton wave function itself. Focusing on the latter, we show that there exists a class of exciton bands for which the maximally localized exciton Wannier states are shifted with respect to the electronic Wannier states by a quantized amount; we call these excitons shift excitons. Our analysis explains how the exciton spectrum can be topologically nontrivial and sustain exciton edge states in open boundary conditions even when the underlying noninteracting bands have a trivial atomic limit. We demonstrate the presence of shift excitons as the lowest energy neutral excitations of the Su-Schrieffer-Heeger model in its trivial phase when supplemented by local two-body interactions.

Ground and Excited Electronic Structure Analysis of FeH with Correlated Wave Function Theory and Density Functional Approximations.

FeH is one of the most challenging diatomic molecules to study under electronic structure theory. Here, we have successfully studied 22 electronic states of FeH using ab initio multireference configuration interaction (MRCI), Davidson-corrected MRCI (MRCI+Q), and coupled cluster singles, doubles, and perturbative triples [CCSD(T)] levels of theory. We report their potential energy curves (PECs), excitation energies, dissociation energies, equilibrium electronic configurations, and a series of spectroscopic constants with the use of augmented triple-ζ, quadruple-ζ, and quintuple-ζ quality correlation consistent basis sets. The scalar relativistic effects and active space and core electron correlation contribution on the properties of FeH are also explored. The use of a large CASSCF active space that includes 4s, 4p, 3d, and 4d orbitals of Fe and the 1s of H is critical for producing accurate full PECs with proper dissociations and predicting the exact order of the electronic states. Our findings are in harmony with the experimental results available in the literature and will serve as reference values for future studies of FeH. Furthermore, with the use of PECs, the total internal partition function sum (TIPS) of FeH was calculated across a range of temperatures. Finally, we exploited the single-reference nature of the a6Δ of FeH and its ionized product FeH+ (X5Δ) to evaluate the associated density functional theory (DFT) errors on their dissociation energies and spectroscopic parameters.

Multifractality in monitored single-particle dynamics

We study multifractal properties in time evolution of a single particle subject to repeated measurements. For quantum systems, we consider circuit models consisting of local unitary gates and local projective measurements. For classical systems, we consider models for estimating the trajectory of a particle evolved under local transition processes by partially measuring particle occupations. In both cases, multifractal behaviors appear in the ensemble of wave functions or probability distributions conditioned on measurement outcomes after a sufficiently long time. While the nature of particle transport (diffusive or ballistic) qualitatively affects the multifractal properties, they are even quantitatively robust to the measurement rate or specific protocols. On the other hand, multifractality is generically lost by generalized measurements allowing erroneous outcomes or by postselection of the outcomes with no particle detection. We demonstrate these properties by numerical simulations and also propose several simplified models, which allow us to analytically obtain multifractal properties in the monitored single-particle systems. Published by the American Physical Society 2024

Out-of-time-ordered-correlators for the pure inverted quartic oscillator: classical chaos meets quantum stability

Out-of-time-ordered-correlators (OTOCs) have been suggested as a means to diagnose chaotic behavior in quantum mechanical systems. Recently, it was found that OTOCs display exponential growth for the inverted quantum harmonic oscillator, mirroring the fact that this system is classically and quantum mechanically unstable. In this work, I study OTOCs for the inverted anharmonic (pure quartic) oscillator in quantum mechanics, finding only oscillatory behavior despite the classically unstable nature of the system. For higher temperature, OTOCs seem to exhibit saturation consistent with a value of –2⟨x2⟩T ⟨p2⟩T at late times. I provide analytic evidence from the spectral zeta-function and the WKB method as well as direct numerical solutions of the Schrödinger equation that the inverted quartic oscillator possesses a real and positive energy eigenspectrum, and normalizable wave-functions.

Optical Gaps of Ionic Materials from GW/BSE-in-DFT and CC2-in-DFT.

This work presents a density functional theory (DFT)-based embedding technique for the calculation of optical gaps in ionic solids. The approach partitions the supercell of the ionic solid and embeds a small molecule-like cluster in a periodic environment using a cluster-in-periodic embedding method. The environment is treated with DFT, and its influence on the cluster is captured by a DFT-based embedding potential. The optical gap is estimated as the lowest singlet excitation energy of the embedded cluster, obtained using a wave function theory method: second-order approximate coupled-cluster singles and doubles (CC2), and a many-body perturbation theory method: GW approximation combined with the Bethe-Salpeter equation (GW/BSE). The calculated excitation energies are benchmarked against the periodic GW/BSE values, equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) results, and experiments. Both CC2-in-DFT and GW/BSE-in-DFT deliver excitation energies that are in good agreement with experimental values for several ionic solids (MgO, CaO, LiF, NaF, KF, and LiCl) while incurring negligible computational costs. Notably, GW/BSE-in-DFT exhibits remarkable accuracy with a mean absolute error (MAE) of just 0.38 eV with respect to experiments, demonstrating the effectiveness of the embedding strategy. In addition, the versatility of the method is highlighted by investigating the optical gap of a 2D MgCl2 system and the excitation energy of an oxygen vacancy in MgO, with results in good agreement with reported values.

Light-ray wave functions and integrability

Using integrability, we construct (to leading order in perturbation theory) the explicit form of twist-three light-ray operators in planar N\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ \\mathcal{N} $$\\end{document} = 4 SYM. This construction allows us to directly compute analytically continued CFT data at complex spin. We derive analytically the “magic” decoupling zeroes previously observed numerically. Using the Baxter equation, we also show that certain Regge trajectories merge together into a single unifying Riemann surface. Perhaps more surprisingly, we find that this unification of Regge trajectories is not unique. If we organize twist-three operators differently into what we call “cousin trajectories” we find infinitely more possible continuations. We speculate about which of these remarkable features of twist-three operators might generalize to other operators, other regimes and other theories.

Electric quadrupole transitions of 98–112Ru atomic nuclei via conformable fractional Bohr Hamiltonian

In this paper, we investigate the energy spectra, wave functions and the [Formula: see text] transition rates for [Formula: see text]Ru atomic nuclei, using the conformable fractional Bohr Hamiltonian model. For the [Formula: see text]-part of the potential, the newly proposed Yukawa plus modified exponential potential is considered and the harmonic oscillator potential in [Formula: see text]-part, with [Formula: see text] fixed around [Formula: see text]. By using the conformable fractional Nikiforov–Uvarov method, energy spectra and wave functions are obtained analytically. The sensitivity of the potential parameters and the spectra with respect to the fractional order parameter is investigated. The normalized fractional energies and fractional electric quadrupole transition rates are compared with the available experimental predictions and those from existing theoretical studies. Comparisons are made at different values of the fractional derivative order. The results are presented across a broader range of values of [Formula: see text], providing a systematic analysis of how variations in this parameter influence the energy spectra, wave functions, and [Formula: see text] transition rates in Ru nuclei. Overall, the comparison of our results with experimental data shows the good accuracy of our model, especially when the fractional parameter goes to lower values. It can be concluded that the order of fractional derivative plays a crucial role in refining theoretical predictions of electric quadrupole transition rates, especially for transitions involving higher multipolarities.

Using Bifluxon Tunneling to Protect the Fluxonium Qubit

Encoding quantum information in quantum states with disjoint wave-function support and noise-insensitive energies is the key behind the idea of qubit protection. While fully protected qubits are expected to offer exponential protection against both energy relaxation and pure dephasing, simpler circuits may grant partial protection with currently achievable parameters. Here, we study a fluxonium circuit in which the wave functions are engineered to minimize their overlap while benefiting from a first-order-insensitive flux sweet spot. Taking advantage of a large superinductance (L∼1 μH), our circuit incorporates a resonant tunneling mechanism at zero external flux that couples states with the same fluxon parity, thus enabling bifluxon tunneling. The states |0⟩ and |1⟩ are encoded in wave functions with parities 0 and 1, respectively, ensuring a minimal form of protection against relaxation. Two-tone spectroscopy reveals the energy-level structure of the circuit and the presence of 4π quantum-phase slips between different potential wells corresponding to m=±1 fluxons, which can be precisely described by a simple fluxonium Hamiltonian or by an effective bifluxon Hamiltonian. Despite suboptimal fabrication, the measured relaxation (T1=177±3 μs) and dephasing (T2E=75±5 μs) times not only demonstrate the relevance of our approach but also open an alternative direction toward quantum computing using partially protected fluxonium qubits. Published by the American Physical Society 2024

Renormalization of three-body interaction in DDK system

In systems comprising three identical particles, the Efimov effect emerges in the unitary limit. This article, utilizing the method of effective field theory along with the effective range expansion (ERE) and low-momentum expansion, reproduces the Efimov effect beyond unitary limit and identical case and applies to DDK system. It also links the high-energy scale with the ultraviolet cutoff in the three-body system. We discuss a method for obtaining exact solutions for the three-body wave function below the threshold of dimer production, that is D and Ds0⁎(2317). It turns out that introducing this scale is a necessary condition for the emergence of DDK three-body bound state. Since without this scale, the wave function would be solved below threshold with arbitrary binding energy, which violates the conditions of unitarity and energy quantization. The calculation involving this scale results in a discrete spectrum below the threshold and restores unitarity, making the effects induced by this scale significant for the formation of DDK bound state. In order to establish this in a complete formalism, the paper further gives an analytical expression for the three-body coupling constant, and compares it to the numerical calculation in DDK system.