Ground State Wave Function Research Articles

SUSY partners and S-matrix poles of the one-dimensional Rosen–Morse II potential

Among the list of one-dimensional solvable Hamiltonians, we find the Hamiltonian with the Rosen–Morse II potential. The first objective is to analyse the scattering matrix corresponding to this potential. We show that it includes a series of poles corresponding to the types of redundant poles or anti-bound poles. In some cases, there are even bound states and this depends on the values of given parameters. Then, we perform different supersymmetric transformations on the original Hamiltonian using either the ground state (for those situations where there are bound states) wave functions, or other solutions that come from anti-bound states or redundant states. We study the properties of these transformations.

High-order harmonic generation, attosecond pulse, and non-sequential double ionization in the helium atom under high-intensity femtosecond laser pulses

High-order harmonic generation (HHG), attosecond pulse train (APT), isolated attosecond pulse (IAP), and non-sequential double ionization (NSDI) in the Helium atom under intense femtosecond laser pulses are computed using the time-dependent Schrodinger equation (TDSE) in one dimension (1D). By taking into account the electron–electron and electron-nucleus interactions, as well as determining the Helium atom’s ground state wave function through the imaginary time propagation (ITP) method, we are able to observe the widely recognized ‘knee structure’ in the ionization probability of the Helium atom as a function of intensity within an ionization boundary condition model. The results are in good agreement with the experimental data reported by (Walker et al (1994) Phys. Rev. Lett. 73, 1227).

The use of Laplace transform in the inverse problem from bound states

"In a previous work dedicated to non-relativistic quantum mechanics in the three-dimensional space with spherical symmetry, we have shown the possibility of reconstructing the ground state density from its moments in the case of bound states. The method is based on relationships connecting these moments to the lower energy of each state of angular momentum `. The ground state density yields the ground state wave function, which allows us to calculate the equivalent local potential by inverting the Schrodinger equation. This calculus uses the Fourier transform of the ground state density ρ(r). The aim of this work is to check how to improve the results by replacing the Fourier transform by the Laplace transform of the quantity r2 ρ(r). The method is first presented. Then examples and results are compared to those obtained previously. "

Variational perturbation theory for dynamic polarizabilities and dispersion coefficients.

An efficient method based on the variational perturbation theory (VPT) is proposed to conveniently calculate the atomic real- and imaginary-frequency dynamic polarizabilities and the interatomic dispersion coefficients. The developed method holds the great advantage that only the system ground state wave function and corresponding radial mean values are needed. Verification of the VPT method on one- and two-electron atoms indicates that the present approximation shows good agreement with calculations based on the sophisticated sum-over-states method. We apply the VPT method to examine the approximate Z-scaling laws of polarizabilities and dispersion coefficients in the He isoelectronic sequence, and to investigate the plasma screening effect on these quantities for embedded atoms. Our calculation demonstrates very well that the VPT method is capable of producing reasonably accurate static and dynamic polarizabilities as well as two- and three-atom dispersion coefficients for plasma-embedded atoms in a wide range of screening parameters.

Winding θ and destructive interference of instantons

While the θ dependence of field theories is 2π periodic, the ground-state wavefunctions at θ and θ + 2π often belong to different classes of symmetry-protected topological states. When this is the case, a continuous change of the θ parameter can introduce an interface that supports a nontrivial field theory localized on the wall. We consider the 2d ℂPN−1 sigma model as an example and construct a weak-coupling setup of this interface theory by considering the small S1 compactification with nonzero winding θ parameter and a suitable symmetry-twisted boundary condition. This system has N classical vacua connected by fractional instantons, but the anomaly constraint tells us that the fractional-instanton amplitudes should vanish completely to have N-fold degeneracy at the quantum level. We show how this happens in this purely bosonic system, uncovering that the integration over the zero modes annihilates the fractional instanton amplitudes, in sharp contrast to what happens when the θ angle is constant. Moreover, we provide another explanation of this selection rule by showing that the N perturbative vacua acquire different charges under the global symmetry with the activation of the winding θ angle. We also demonstrate a similar destructive interference between instanton effects in the ℂPN−1 quantum mechanics with the Berry phase.

Symmetry-projected cluster mean-field theory applied to spin systems.

We introduce Sz spin-projection based on cluster mean-field theory and apply it to the ground state of strongly correlated spin systems. In cluster mean-fields, the ground state wavefunction is written as a factorized tensor product of optimized cluster states. In previous work, we have focused on unrestricted cluster mean-field, where each cluster is Sz symmetry adapted. We here remove this restriction by introducing a generalized cluster mean-field (GcMF) theory, where each cluster is allowed to access all Sz sectors, breaking Sz symmetry. In addition, a projection scheme is used to restore global Sz, which gives rise to the Sz spin-projected generalized cluster mean-field (SzGcMF). Both of these extensions contribute to accounting for inter-cluster correlations. We benchmark these methods on the 1D, quasi-2D, and 2D J1 - J2 and XXZ Heisenberg models. Our results indicate that the new methods (GcMF and SzGcMF) provide a qualitative and semi-quantitative description of the Heisenberg lattices in the regimes considered, suggesting them as useful references for further inter-cluster correlations, which are discussed in this work.

Effects of [formula omitted]-dimensional circularly symmetric and static traversable wormhole with cosmic string on oscillator field

In this study, we examine the relativistic quantum dynamics of an oscillator field described by the Klein–Gordon equation in a circularly symmetric and static (1+2)-dimensional traversable wormhole space–time with cosmic strings. We derive the radial equation for the Klein–Gordon oscillator in this wormhole background and solved it using special functions. For specific cases, we present the ground state energy level E1,ℓ± and wave function ψ1,ℓ of the oscillator field, subject to a constraint on the oscillator frequency ω1,ℓ. In fact, it is shown that the eigenvalue solution of the oscillator field is influenced by both the cosmic string parameter α and the wormhole throat radius a, leading to shifts in the energy levels and wave functions.

Modified saddle-point method applied to direct ionization of noble gas atoms

When exposed to strong laser fields, atoms or molecules can absorb more photons from the laser field than is necessary for ionization. This process is called above-threshold ionization (ATI). In analyzing this process, the strong-field approximation (SFA) turns out to be a very useful theoretical tool. In the SFA the differential ionization rate, which is an observable quantity, can be expressed as an integral over the ionization time and can be calculated by numerical integration (NI) or using the saddle-point method (SPM). When we use the Slater orbitals to describe the ground-state wave function of the valence electron, the results obtained using the SPM and NI do not agree. We find the reasons for this disagreement and introduce a modified SPM that leads to excellent agreement between the SPM and NI results for various strong laser fields.

On the emergence of gravitational dynamics from tensor networks

Tensor networks are used to describe the ground state wavefunction of the quantum many-body system. Recently, it has been shown that a tensor network can generate the anti-de Sitter (AdS) geometry by using the entanglement renormalization approach, which provides a new way to realize bulk reconstruction in the AdS/conformal field theory correspondence. However, whether the dynamical connections can be found between the tensor network and gravity is an important unsolved problem. In this paper, we give a novel proposal to integrate ideas from tensor networks, entanglement entropy, canonical quantization of quantum gravity and the holographic principle and argue that the gravitational dynamics can be generated from a tensor network if the wave function of the latter satisfies the Wheeler–DeWitt equation.

Photoionization Cross Section for H@Cn${\text{H@C}}_{n}$ Implanted in Nonideal Classical Plasmas

AbstractIn this study, photoionization cross sections of guest hydrogen atom in endohedral fullerene () modeled by the Woods–Saxon confinement potential implanted in the nonideal classical plasma (NICP) under spherical confinement are reported for the first time in the related literature. The relevant wave equation is solved numerically via the tridiagonal matrix method and then the energy levels, bound and continuum wave functions are interpreted. Plasma effect is examined by considering plasma temperature and density and is evaluated in the photoionization process. Since the plasma modifies the discrete and continuum spectra by changing the potential energy of hydrogen atom, it closely affects the overlapping of the wave functions of ground state and continuum state. This effect has a distinct response on photoionization resonances. Using different values of endohedral confinement parameters, which means regarding different types of fullerenes, detailed analysis of energy levels, bound and continuum wave functions, and photoionization cross sections are provided by evaluating confinement width, depth, smoothing effect and distance from the spherical encompassement center. The photoionization process of implanted in the NICP (nonideal classical plasma) is highly sensitive to both plasma and endohedral confinement. At this sensitivity, Cooper resonance character is like an encoder for fullerene structure.

On norms of derivations implemented by self-adjoint operators

In this paper, we concentrate on norms of derivations implemented by self-adjoint operators. We determine the upper and lower norm estimates of derivations implemented by self-adjoint operators.The results show that the knowledge of self-adjoint governs the quantum chemical system in which the eigenvalue and eigenvector of a self-adjoint operator represents the ground state energy and the ground state wave function of the system respectively.

Efficient solutions of fermionic systems using artificial neural networks

In this study, we explore the similarities and differences between variational Monte Carlo techniques that employ conventional and artificial neural network representations of the ground-state wave function for fermionic systems. Our primary focus is on shallow neural network architectures, specifically the restricted Boltzmann machine, and we examine unsupervised learning algorithms that are appropriate for modeling complex many-body correlations. We assess the advantages and drawbacks of conventional and neural network wave functions by applying them to a range of circular quantum dot systems. Our findings, which include results for systems containing up to 90 electrons, emphasize the efficient implementation of these methods on both homogeneous and heterogeneous high-performance computing facilities.

Estimation of the covalent binding parameters and the ground state wave functions in complexes doped with vanadyl ion

In octahedral complexes doped with transition metal ions the Steven’s model has been used for computing the covalent binding parameters. This model is further used for interpreting the g-factors in various single crystals containing paramagnetic VO2+ ion. Theoretical expressions were given for the g-factors of Vanadyl ions in the crystalline field of cubic nature with components of tetragonal symmetry. The g-factors have been given in terms of covalent binding parameters || and taking into account the tetragonal crystalline field and covalent binding. Computations show that should be less than 0.064 in order to fit the experimental g-values. Using crystal field theory, the ground state wave functions (GSWF) for VO2+ ions in different single crystals has been determined. It is found that GSWF is in dxy state with slight admixture of excited states dx2-y2, dxz and dyz. The hyperfine interaction parameter P and Fermi contact term X have also been calculated.

Superfluidity from correlations in driven boson systems

We investigate theoretically the superfluidity of a one-dimensional boson system whose hopping energy is periodically modulated with a zero time average, which results in the suppression of first-order single-particle hopping processes. The dynamics of this Floquet-engineered flat-band system is entirely driven by correlations and described by exotic Hamiltonian and current operators. We employ exact diagonalization and compare our results with those of the conventional, undriven Bose–Hubbard system. We focus on the two main manifestations of superfluidity, the Hess-Fairbank effect and the metastability of supercurrents, with explicit inclusion of an impurity when relevant. Among the novel superfluid features, we highlight the presence of a cat-like ground state, with branches that have opposite crystal momentum but carry the same flux-dependent current, and the essential role of the interference between the collective components of the ground-state wave function. Calculation of the dynamic form factor reveals the presence of an acoustic mode that guarantees superfluidity in the thermodynamic limit.

Computing the Many-Body Green's Function with Adaptive Variational Quantum Dynamics.

We present a method to compute the many-body real-time Green's function using an adaptive variational quantum dynamics simulation approach. The real-time Green's function involves the time evolution of a quantum state with one additional electron with respect to the ground state wave function that is first expressed as a linear-linear combination of state vectors. The real-time evolution and the Green's function are obtained by combining the dynamics of the individual state vectors in a linear combination. The use of the adaptive protocol enables us to generate compact ansatzes on-the-fly while running the simulation. In order to improve the convergence of spectral features, Padé approximants are applied to obtain the Fourier transform of the Green's function. We demonstrate the evaluation of the Green's function on an IBM Q quantum computer. As a part of our error mitigation strategy, we develop a resolution-enhancing method that we successfully apply on the noisy data from the real-quantum hardware.

Kajian Literatur Fase Adiabatik untuk mempercepat Dinamika Kuantum Adiabatik pada Osilator Harmonik

<p>This research is a theoretical research by reviewing the literature that discusses the method of accelerating quantum dynamics adiabatically. This method for accelerating quantum dynamics is so- called the fast-forward method. This method was proposed by Masuda and Nakamura in 2010. In this method, the ground state and first excited state wave function is modified by adding an additional term to the wave function which is called the adiabatic phase. This is done so that the time-dependent Schrodinger equation remains fulfilled. The accelerating process is carried out using an adiabatic parameter that goes to zero. Fast-forward method is applied first to get the adiabatic phase. Furthermore, by reviewing the wave function at the ground state and first excited state we get the adiabatic phase which ensures that the harmonic oscillator can move from the initial state to the final state in a shorter time.</p>

Do we need delocalised wavefunctions for the excited state dynamics of 1,1-difluoroethylene?

In this work, we set up a model Hamiltonian to study the excited state quantum dynamics of 1,1-difluoroethylene, a molecule that has equivalent atoms exchanged by a torsional symmetry operation leading to equivalent minima on the potential energy surface. In systems with many degrees of freedom where the minimum energy geometry is not unique, the ground state wavefunction will be delocalised among multiple minima. In this small test system, we probe the excited state dynamics considering localised (in a single minimum) and delocalised (spread over among multiple minima) wavefunctions and check whether this choice would influence the final outcome of the quantum dynamics calculations. Our molecular Hamiltonian comprises seven electronic states, including valence and Rydberg states, computed with the MS-CASPT2 method and projected onto the vibrational coordinates of the twelve normal modes of 1,1-difluoroethylene in its vibrational ground state. This Hamiltonian has been symmetrised along the torsional degree of freedom to make both minima completely equivalent and the model is supported by the excellent agreement with the experimental absorption spectrum. Quantum dynamics results show that the different initial conditions studied do not appreciably affect the excited state populations or the absorption spectrum when the dynamics is simulated assuming a delta pulse excitation.

Thermofield Theory for Finite-Temperature Electronic Structure.

Wave function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their derivatives provide highly accurate approximations to the energy landscape at a reasonable computational cost. Analogues of such methods to study thermal properties, though highly desirable, have been lacking because evaluating thermal properties involve a trace over the entire Hilbert space, which is a formidable task. Besides, excited-state theories are generally not as well studied as ground-state ones. In this mini-review, we present an overview of a finite-temperature wave function formalism based on thermofield dynamics to overcome these difficulties. Thermofield dynamics allows us to map the equilibrium thermal density matrix to a pure state, i.e., a single wave function, albeit in an expanded Hilbert space. Ensemble averages become expectation values over this so-called thermal state. Around this thermal state, we have developed a procedure to generalize ground-state wave function theories to finite temperatures. As explicit examples, we highlight formulations of mean-field, configuration interaction, and coupled cluster theories for thermal properties of Fermions in the grand-canonical ensemble. To assess the quality of these approximations, we also show benchmark studies for the one-dimensional Hubbard model, while comparing against exact results. We will see that the thermal methods perform similarly to their ground-state counterparts, while merely adding a prefactor to the asymptotic computational cost. They also inherit all the properties, good or bad, from the ground-state methods, signifying the robustness of our formalism and the scope for future development.

Does Carrier Envelope Phase Affect the Ionization Site in a Neutral Diatomic Molecule?

A recent work shows how to extract the ionization site of a neutral diatomic molecule by comparing Quantum Trajectory Monte Carlo (QTMC) simulations with experimental measurements of the final electron momenta distribution. This method was applied to an experiment using a 40-femtosecond infrared pulse, finding that a downfield atom is roughly twice as likely to be ionized as an upfield atom in a neutral nitrogen molecule. However, an open question remains as to whether an assumption of the zero carrier envelope phase (CEP) used in the above work is still valid for short, few-cycle pulses where the CEP can play a large role. Given experimentalists’ limited control over the CEP and its dramatic effect on electron momenta after ionization, it is desirable to see what influence the CEP may have in determining the ionization site. In this paper, we employ QTMC techniques to simulate strong-field ionization and electron propagation from neutral N2 using an intense 6-cycle laser pulse with various CEP values. Comparing simulated electron momenta to experimental data indicates that the ratio of down-to-upfield ions remains roughly 2:1 regardless of the CEP. This confirms that the ionization site of a neutral molecule is determined predominantly by the laser frequency and intensity, as well as the ground-state molecular wavefunction, and is largely independent of the CEP.

Deep-neural-network approach to solving the ab initio nuclear structure problem

Predicting the structure of quantum many-body systems from the first principles of quantum mechanics is a common challenge in physics, chemistry, and material science. Deep machine learning has proven to be a powerful tool for solving condensed matter and chemistry problems, while for atomic nuclei it is still quite challenging because of the complicated nucleon-nucleon interactions, which strongly couple the spatial, spin, and isospin degrees of freedom. By combining essential physics of the nuclear wave functions and the strong expressive power of artificial neural networks, we develop FeynmanNet, a deep-learning variational quantum Monte Carlo approach for ab initio nuclear structure. We show that FeynmanNet can provide very accurate solutions of ground-state energies and wave functions for $^{4}\mathrm{He}, ^{6}\mathrm{Li}$, and even up to $^{16}\mathrm{O}$ as emerging from the leading-order and next-to-leading-order Hamiltonians of pionless effective field theory. Compared to the conventional diffusion Monte Carlo approaches, which suffer from the severe inherent fermion-sign problem, FeynmanNet reaches such a high accuracy in a variational way and scales polynomially with the number of nucleons. Therefore, it paves the way to a highly accurate and efficient ab initio method for predicting nuclear properties based on the realistic interactions between nucleons.