Simple Wave Function Research Articles

Spin-orbit interaction effects on electronic, magnetic, and optical properties of [formula omitted]- center in a quantum dot with Gaussian confinement

In this paper, we study the binding energy, transition energy, and oscillator strength of a D0 impurity positioned at the center of a two-dimensional quantum dot. The QD is subject to a Gaussian confining potential, magnetic field, Rashba, and Dresselhaus spin-orbit interactions (SOI). The ground state and first exited state energies, and corresponding binding energies are calculated. Using the variational method with simple wave functions, transition energy, magnetic moment, and susceptibilities are obtained as a function of QD parameters, magnetic field, and SOI coupling strengths. The energies and binding energies increase with Dresselhaus SOI strength but decrease with Rashba SOI strength in a magnetic field. The magnetic moment and susceptibility of both states of a (D0) impurity show diamagnetic behaviour with both SOI strengths. Finally, we studied oscillator strength and compared the available literature, which did not consider all these effects.

Passing the systems among levels of quantum reality

The visible reality at a given moment is a result of the modification of the quantum states of the observables of some systems from another level of quantum reality. The projection towards the new reality is done by collapsing some states described by simple wave functions or resulting from quantum superpositions. Collapses are also achieved through measurements of observables, influencing quantum phenomena, bringing some phenomena to another level of reality. These can pass from a higher level of quantum reality to another level, effectively measuring certain observables, but also through discoveries, studies, identifying the dynamics of the supply-demand balance from the "cloud" of the market's equilibrium points, the realization of new products or services, etc. That is, the still invisible objects will become visible by extracting them from the original quantum reality with the help of projectors, through collapses. The quantum state of the systems also changes through decoherence, through the interaction with the surrounding environment. In the following, some directions are suggested for the development of models for unitary treatment of objects from different levels of reality.

Transition form factors and angular distributions of the Λb→Λ(1520)(→NK¯)ℓ+ℓ− decay supported by baryon spectroscopy

We calculate the weak transition form factors of the $\Lambda_b\to\Lambda(1520)$ transition, and further calculate the angular distributions of the rare decays $\Lambda_b\to\Lambda(1520)(\to N\bar{K})\ell^{+}\ell^{-}$ ($N\bar{K}=\{pK^-,n\bar{K}^0\}$) with unpolarized $\Lambda_b$ and massive leptons. The form factors are calculated by the three-body light-front quark model with the support of numerical wave functions of $\Lambda_b$ and $\Lambda(1520)$ from solving the semirelativistic potential model associated with the Gaussian expansion method. By fitting the mass spectrum of the observed single bottom and charmed baryons, the parameters of the potential model are fixed, so this strategy can avoid the uncertainties arising from the choice of a simple harmonic oscillator wave function of the baryons. With more data accumulated in the LHCb experiment, our result can help for exploring the $\Lambda_b\to\Lambda(1520)\ell^+\ell^-$ decay and deepen our understanding on the $b\to s\ell^+\ell^-$ processes.

A simple approximate solution for the H3+ ion

AbstractHere I derive analytical expressions for the total energy of the cation in its equilateral and linear geometries. The theoretical model consists of a simple variational trial wavefunction made of the sum of three 1S Gaussian functions, each centered on each nucleus. Detailed derivations are presented and the advantages and limitations of this simple model are discussed. The correctness of the results was verified independently via Monte Carlo integration. This simple model correctly predicts and rationalizes the preference of for the equilateral geometry rather than the linear configuration. Despite its simplicity, the calculated HH bond length (R = 0.9088 Å) and breathing vibrational frequency (ν1 = 3276.59 cm−1) for equilateral ion are in good agreement with high‐level ab initio methods and the experiment, respectively.

Quantum approximate optimization algorithm with adaptive bias fields

The quantum approximate optimization algorithm (QAOA) transforms a simple many-qubit wavefunction into one which encodes a solution to a difficult classical optimization problem. It does this by optimizing the schedule according to which two unitary operators are alternately applied to the qubits. In this paper, the QAOA is modified by updating the operators themselves to include local fields, using information from the measured wavefunction at the end of one iteration step to improve the operators at later steps. It is shown by numerical simulation on MaxCut problems that, for a fixed accuracy, this procedure decreases the runtime of QAOA very substantially. This improvement appears to increase with the problem size. Our method requires essentially the same number of quantum gates per optimization step as the standard QAOA, and no additional measurements. This modified algorithm enhances the prospects for quantum advantage for certain optimization problems.

Disorder in order: Localization without randomness in a cold-atom system

We present a mapping between the Edwards model of disorder describing the motion of a single particle subject to randomly positioned static scatterers and the Bose polaron problem of a light quantum impurity interacting with a Bose-Einstein condensate (BEC) of heavy atoms. The mapping offers an experimental setting to investigate the physics of Anderson localization where, by exploiting the quantum nature of the BEC, the time evolution of the quantum impurity emulates the disorder-averaged dynamics of the Edwards model. Valid in any space dimension, the mapping can be extended to include interacting particles, arbitrary disorder, or confinement and can be generalized to study many-body localization. Moreover, the corresponding exactly solvable disorder model offers means to benchmark variational approaches used to study polaron physics. Here we illustrate the mapping by focusing on the case of an impurity interacting with a one-dimensional BEC through a contact interaction. While a simple wave function based on the expansion in the number of bath excitations misses the localization physics entirely, a coherent state Ansatz combined with a canonical transformation captures the physics of disorder and Anderson localization.

Changes induced in a covalent bond confined in a structured cavity

A simple correlated wave function is proposed to study the confined hydrogen molecule. Three confinement structural forms are considered: a hard sphere, a cone, and a composite sphere-cone to simulate the effects of a structured cavity. The changes in the molecular energy, in particular the vibration, are calculated through a variational non Born-Oppenheimer approach.In all three cases, a steep rise in the molecule energy is observed. The composite sphere-cone structure is the most efficient. A compression/relaxation cycle in such a cavity, produced by the conformational molecular dynamics, augments the energy. This finding could be of interest in chemical catalysis in supramolecular cavities.

Mass Spectrum and Decay Constants of Heavy Quarkonia

In this paper, a non-relativistic potential model is used to find the solution of radial Schrodinger wave equation by using Crank Nicolson discretization for heavy quarkonia ( ̅, ̅). After solving the Schrodinger radial wave equation, the mass spectrum and hyperfine splitting of heavy quarkonia are calculated with and without relativistic corrections. The root means square radii and decay constants for S and P states of c ̅ and ̅ mesons by using the realistic and simple harmonic oscillator wave functions. The calculated results of mass, hyperfine splitting, root means square radii and decay constants agreed with experimental and theoretically calculated results in the literature.

Continuum limit of lattice quasielectron wavefunctions

Trial states describing anyonic quasiholes in the Laughlin state were found early on, and it is therefore natural to expect that one should also be able to create anyonic quasielectrons. Nevertheless, the existing trial wavefunctions for quasielectrons show behaviors that are not compatible with the expected topological properties or their construction involves ad hoc elements. It was shown, however, that for lattice fractional quantum Hall systems, it is possible to find a relatively simple quasielectron wavefunction that has all the expected properties (2018 New J. Phys. 20 033029). This naturally poses the question: what happens to this wavefunction in the continuum limit? Here we demonstrate that, although one obtains a finite continuum wavefunction when the quasielectron is on top of a lattice site, such a limit of the lattice quasielectron does not exist in general. In particular, if the quasielectron is put anywhere else than on a lattice site, the lattice wavefunction diverges when the continuum limit is approached. The divergence can be removed by projecting the state on the lowest Landau level, but we find that the projected state does also not have the properties expected for anyonic quasielectrons. We hence conclude that the lattice quasielectron wavefunction does not solve the difficulty of finding trial states for anyonic quasielectrons in the continuum.

Order by disorder in frustration-free systems: Quantum Monte Carlo study of a two-dimensional PXP model

In this study, an order by disorder mechanism has been proposed in a two-dimensional PXP model, where the extensive degeneracy of the classical ground-state manifold is due to strict occupation constraints instead of geometrical frustrations. By performing an unbias large-scale quantum monte carlos simulation, we find that local quantum fluctuations, which usually work against long-range ordering, lift the macroscopic classical degeneracy and give rise to a compressible ground state with charge-density-wave long-range order. A simple trial wavefunction has been proposed to capture the essence of the ground-state of the two-dimensional PXP model. The finite temperature properties of this model have also been studied, and we find a thermal phase transition with an universality class of two-dimensional Ising model.

Constrained-path auxiliary-field quantum Monte Carlo for coupled electrons and phonons

We present an extension of constrained-path auxiliary-field quantum Monte Carlo (CP-AFQMC) for the treatment of correlated electronic systems coupled to phonons. The algorithm follows the standard CP-AFQMC approach for description of the electronic degrees of freedom while phonons are described in first quantization and propagated via a diffusion Monte Carlo approach. Our method is tested on the one- and two-dimensional Holstein and Hubbard-Holstein models. With a simple semiclassical trial wave function, our approach is remarkably accurate for $\ensuremath{\omega}/(2dt\ensuremath{\lambda})<1$ for all parameters in the Holstein model considered in this study where $d$ is the dimensionality, $\ensuremath{\omega}$ is the phonon frequency, $t$ is the electronic hopping strength, and $\ensuremath{\lambda}$ is the dimensionless electron-phonon coupling strength. In addition, we empirically show that the autocorrelation timescales as $1/\ensuremath{\omega}$ for $\ensuremath{\omega}/t\ensuremath{\lesssim}1$, which is an improvement over the $1/{\ensuremath{\omega}}^{2}$ scaling of the conventional determinant quantum Monte Carlo algorithm. In the Hubbard-Holstein model, the accuracy of our algorithm is found to be consistent with that of standard CP-AFQMC for the Hubbard model when the Hubbard $U$ term dominates the physics of the model, and is nearly exact when the ground state is dominated by the electron-phonon coupling scale $\ensuremath{\lambda}$. The ap- proach developed in this work should be valuable for understanding the complex physics arising from the interplay between electrons and phonons in both model lattice problems and ab initio systems.

Toward Full Configuration Interaction for Transition-Metal Complexes.

An efficacious approximation to full configuration interaction (FCI) is adapted to calculate singlet-triplet gaps for transition-metal complexes. This strategy, incremental FCI (iFCI), uses a many-body expansion to systematically add correlation to a simple reference wave function and therefore achieves greatly reduced computational costs compared to FCI. iFCI through the 3-body expansion is demonstrated on four model transition-metal complexes involving the metals Zn, V, and Cu. Screening techniques to increase the computational efficiency of iFCI are proposed and tested, showing reduction in the number of 3-body terms by more than 90% with controlled errors. The largest complex treated herein by iFCI has 142 valence electrons, all of which are correlated among the full set of 444 active orbitals. Computed spin gaps approach experimental results for the four complexes, though room for improvement remains.

Parametric oscillation of electromagnetic waves in momentum band gaps of a spatiotemporal crystal

Photonic crystals have revolutionized the field of optics with their unique dispersion and energy band gap engineering capabilities, such as the demonstration of extreme group and phase velocities, topologically protected photonic edge states, and control of spontaneous emission of photons. Time-variant media have also shown distinct functionalities, including nonreciprocal propagation, frequency conversion, and amplification of light. However, spatiotemporal modulation has mostly been studied as a simple harmonic wave function. Here, we analyze time-variant and spatially discrete photonic crystal structures, referred to as spatiotemporal crystals. The design of spatiotemporal crystals allows engineering of the momentum band gap within which parametric amplification can occur. As a potential platform for the construction of a parametric oscillator, a finite-sized spatiotemporal crystal is proposed and analyzed. Parametric oscillation is initiated by the energy and momentum conversion of an incident wave and the subsequent amplification by parametric gain within the momentum band gap. The oscillation process dominates over frequency mixing interactions above a transition threshold determined by the balance between gain and loss. Furthermore, the asymmetric formation of momentum band gaps can be realized by spatial phase control of the temporal modulation, which leads to directional radiation of oscillations at distinct frequencies. The proposed structure would enable simultaneous engineering of energy and momentum band gaps and provide a guideline for implementation of advanced dispersion-engineered parametric oscillators.

Ground State, Isoelectronic Ions and Low-Lying Excited States of Lithium Atom in Strong Magnetic Field

In the framework of the variational Monte Carlo method, the ground states of the lithium atom and lithium like ions up to Z = 10 in an external strong magnetic field are evaluated. Furthermore, the two low-lying excited states , and of the lithium atom in strong magnetic field are also investigated. Simple trial wave functions for lithium are used.

The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene.

The ground state electronic energy of benzene is the focus of a recent blind test by Eriksen and co-workers [arXiv:2008.02678]. In this note, we report the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) results on the identical problem. We examine trial wavefunctions of the spin-restricted Hartree-Fock (RHF), and complete active space self-consistent field (CASSCF) with an active space of 6-electron and 6-orbital (i.e., CAS(6,6)) form for the cc-pVDZ basis set. ph-AFQMC+RHF deviates from the value where many methods agreed on (i.e., -863 m$E_h$) by -3.1(3) m$E_h$ whereas ph-AFQMC+CAS(6,6) deviates from the same value by -1.3(4) m$E_h$. In addition to this, we report the frozen core correlation energy of ph-AFQMC+RHF in the cc-pVTZ and cc-pVQZ basis sets as well as their complete basis set limit. Our findings highlight the accuracy, flexibility, and scalability of ph-AFQMC with simple trial wavefunctions.

Structural properties of hydrogen-like ions ([formula omitted] 1–18) under quantum and classical plasma environment

A simple pure-exponential type wavefunction in the Ritz variational framework has been proposed to estimate precise eigenenergies and radial distributions of nl [n= 1–8; l= 0–7] states of 2L [L= 0–7] symmetry of hydrogen iso-electronic ions (Z=1–18) under classical weakly coupled plasma and dense quantum plasma environment. Critical screening parameters, beyond which the ions cease to be in a bound state, have also been estimated for both types of plasma background.

Large classes of quantum scarred Hamiltonians from matrix product states

Motivated by the existence of exact many-body quantum scars in the AKLT chain, we explore the connection between Matrix Product State (MPS) wavefunctions and many-body quantum scarred Hamiltonians. We provide a method to systematically search for and construct parent Hamiltonians with towers of exact eigenstates composed of quasiparticles on top of an MPS wavefunction. These exact eigenstates have low entanglement in spite of being in the middle of the spectrum, thus violating the strong Eigenstate Thermalization Hypothesis (ETH). Using our approach, we recover the AKLT chain starting from the MPS of its ground state, and we derive the most general nearest-neighbor Hamiltonian that shares the AKLT quasiparticle tower of exact eigenstates. We further apply this formalism to other simple MPS wavefunctions, and derive new families of Hamiltonians that exhibit AKLT-like quantum scars. As a consequence, we also construct a scar-preserving deformation that connects the AKLT chain to the integrable spin-1 pure biquadratic model. Finally, we also derive other families of Hamiltonians that exhibit new types of exact quantum scars, including a $U(1)$-invariant perturbed Potts model.

Reliable radical stabilization energies from diffusion Monte Carlo calculations.

We assess the performance of variational (VMC) and diffusion (DMC) quantum Monte Carlo methods for calculating the radical stabilization energies of a set of 43 carbon-centered radical species. Even using simple single-determinant trial wavefunctions, both methods perform exceptionally well, with mean absolute deviations from reference values well under the chemical accuracy standard of 1 kcal/mol. In addition, the use of DMC results in a highly concentrated spread of errors, with all 43 results within chemical accuracy at the 95% confidence level. These results indicate that DMC is an extremely reliable method for calculating radical stabilization energies and could be used as a benchmark method for larger systems in future.

Construction of variational matrix product states for the Heisenberg spin-1 chain

We propose a simple variational wave function that captures the correct ground state energy of the spin-1 Heisenberg chain model to within 0.04\%. The wave function is written in the matrix product state (MPS) form with the bond dimension $D=8$, and characterized by three fugacity parameters. The proposed MPS generalizes the Affleck-Kennedy-Lieb-Tasaki (AKLT) state by dressing it with dimers, trimers, and general $q$-dimers. The fugacity parameters control the number and the average size of the $q$-mers. Furthermore, the $D=8$ variational MPS state captures the ground states of the entire family of bilinear-biquadratic Hamiltonian belonging to the Haldane phase to high accuracy. The 2-4-2 degeneracy structure in the entanglement spectrum of our MPS state is found to match well with the results of density matrix renormalization group (DMRG) calculation, which is computationally much heavier. Spin-spin correlation functions also find excellent fit with those obtained by DMRG.

Minimal Matrix Product States and Generalizations of Mean-Field and Geminal Wave Functions.

Simple wave functions of low computational cost but which can achieve qualitative accuracy across the whole potential energy surface (PES) are of relevance to many areas of electronic structure theory as well as to applications to dynamics. Here, we explore a class of simple wave functions, the minimal matrix product state (MMPS), that generalizes many simple wave functions in common use, such as projected mean-field wave functions, geminal wave functions, and generalized valence bond states. By examining the performance of MMPSs for PESs of some prototypical systems, we find that they yield good qualitative behavior across the whole PES, often significantly improving on the aforementioned ansätze.