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J. C. del Valle

Publications and source records attributed to J. C. del Valle.

15 recordsLinked to original sources

Power-like potentials: from the Bohr-Sommerfeld energies to exact ones

For one-dimensional power-like potentials $|x|^m, m > 0$ the Bohr-Sommerfeld Energies (BSE) extracted explicitly from the Bohr-Sommerfeld quantization condition are compared with the exact energies. It is shown that for the ground state as well as for all positive parity states the BSE are always above the exact ones contrary to the negative parity states where BSE remain above the exact ones for $m>2$ but they are below them for $m < 2$. The ground state BSE as the function of $m$ are of the same order of magnitude as the exact energies for linear $(m=1)$, quartic $(m=4)$ and sextic $(m=6)$ oscillators but relative deviation grows with $m$ reaching the value 4 at $m=\infty$. For physically important cases $m=1,4,6$ for the $100$th excited state BSE coincide with exact ones in 5-6 figures. It is demonstrated that modifying the right-hand-side of the Bohr-Sommerfeld quantization condition by introducing the so-called {\it WKB correction} $γ$ (coming from the sum of higher order WKB terms taken at the exact energies) to the so-called exact WKB condition one can reproduce the exact energies. It is shown that the WKB correction is small, bounded function $|γ| < 1/2$ for all $m \geq 1$, it is slow growing with increase in $m$ for fixed quantum number, while it decays with quantum number growth at fixed $m$. For the first time for quartic and sextic oscillators the WKB correction and energy spectra (and eigenfunctions) are written explicitly in closed analytic form with high relative accuracy $10^{-9 \ -11}$ (and $10^{-6}$).

quant-ph↗

Estimating the Accuracy of the Variational Energy: The Hydrogen Atom in a Magnetic Field as an Illustration

For a hydrogen atom subject to a constant magnetic field, we report a numerical realization of the two-dimensional Non-Linearization Procedure (NLP) to estimate the accuracy of the variational energy associated with a given trial function. Relevant equations of the NLP, which resemble those describing a dielectric medium with a space-dependent permittivity and charge distribution, are solved numerically with high accuracy by using an orthogonal collocation method. As an illustration, we consider three different trial functions including the one proposed in Phys. Rev. A 103, (2021) 032820. For a magnetic field strength of $γ= 1$ a.u., we establish the accuracy of the variational energy as well as the local accuracy of the trial function. Additionally, the accuracy of the cusp parameter and the quadrupole moment, found by means of the trial function, is investigated

physics.atom-ph↗

R-matrix with time-dependence calculations for three-sideband RABBITT in helium

Following up on a recent paper [Bharti et al., Phys. Rev. A 109 (2024) 023110], we compare the predictions from severalR-matrix with time-dependence calculations for a modified three-sideband version of the "reconstruction of attosecond beating by interference of two-photon transitions" (RABBITT) configuration applied to helium. Except for the special case of the threshold sideband, which appears to be very sensitive to the details of coupling to the bound Rydberg states, increasing the number of coupled states in the close-coupling expansion used to describe the ejected-electron--residual-ion interaction hardly changes the results. Consequently, the remaining discrepancies between the experimental data and the theoretical predictions are likely due to uncertainties in the experimental parameters, particularly the detailed knowledge of the laser pulse.

physics.atom-ph↗

High-Order Harmonic Generation in Helium: A Comparison Study

We report a detailed study of high-order harmonic generation (HHG) in helium. When comparing predictions from a single-active-electron model with those from all-electron simulations, such as ATTOMESA and R-matrix with time-dependence, which can include different numbers of states in the close-coupling expansion, it seems imperative to generate absolute numbers for the HHG spectrum in a well-defined framework. While qualitative agreement in the overall frequency dependence of the spectrum, including the cut-off frequency predicted by a semi-classical model, can be achieved by many models in arbitrary units, only absolute numbers can be used for benchmark comparisons between different approaches.

physics.atom-ph↗

Two- and Three-Particle Complexes with Logarithmic Interaction: Compact Wave Functions for Two-Dimensional Excitons and Trions

Assuming a logarithmic interaction between constituent particles, compact and locally accurate wave functions that describe bound states of the two-particle neutral and three-particle charged complexes in two dimensions are designed. Prime examples of these complexes are excitons and trions that appear in monolayers of Transition-Metal DichalCogenides (TMDCs). In the case of excitons, these wave functions led to 5-6 correct decimal digits in the energy and the diamagnetic shifts. In addition, it is demonstrated that they can be used as zero-order approximations to study magnetoexcitons via perturbation theory in powers of the magnetic field strength. For the trion, making a comparison with experimental data for concrete TMDCs, we established that the logarithmic potential leads to binding energies $\lesssim 25\%$ greater than experimental ones. Finally, the structure of the wave function at small distances is established for excitons whose carriers interact via the Rytova-Keldysh potential.

cond-mat.mtrl-sci↗

Radial power-like potentials: from the Bohr-Sommerfeld $S$-state energies to the exact ones

Following our previous study of the Bohr-Sommerfeld (B-S) quantization condition for one-dimensional case (del Valle \& Turbiner (2021) \cite{First}), we extend it to $d$-dimensional power-like radial potentials. The B-S quantization condition for $S$-states of the $d$-dimensional radial Schrödinger equation is proposed. Based on numerical results obtained for the spectra of power-like potentials, $V(r)=r^m$ with $m \in [-1, \infty)$, the correctness of the proposed B-S quantization condition is established for various dimensions $d$. It is demonstrated that by introducing the {\it WKB correction} $γ$ (supposedly coming from the higher order WKB terms) into the r.h.s. of the B-S quantization condition leads to the so-called {\it exact WKB quantization condition}, which reproduces the exact energies, while $γ$ remains always very small. For $m=2$ (any integer $d$) and for $m=-1$ (at $d=2$) the WKB correction $γ=0$: for $S$ states the B-S spectra coincides with the exact ones. Concrete calculations for physically important cases of linear, cubic, quartic, and sextic oscillators, as well as Coulomb and logarithmic potentials in dimensions $d=2,3,6$ are presented. Radial quartic anharmonic oscillator is considered briefly.

quant-ph↗

Solving the One-Dimensional Time-Independent Schrödinger Equation with High Accuracy: The LagrangeMesh Mathematica Package

In order to find the spectrum associated with the one-dimensional Schröodinger equation, we discuss the Lagrange Mesh method (LMM) and its numerical implementation for bound states. After presenting a general overview of the theory behind the LMM, we introduce the LagrangeMesh package: the numerical implementation of the LMM in Mathematica. Using few lines of code, the package enables a quick home-computer computation of the spectrum and provides a practical tool to study a large class of systems in quantum mechanics. The main properties of the package are (i) the input is basically the potential function and the interval on which is defined; and (ii) the accuracy in calculations and final results is controllable by the user. As illustration, a highly accurate spectrum of some relevant quantum systems is obtained by employing the commands that the package offers. In fact, the present work can be regarded as a user guide based on worked examples.

quant-ph↗

Two-body neutral Coulomb system in a magnetic field at rest: from Hydrogen atom to positronium

A simple locally accurate uniform approximation for the nodeless wavefunction is constructed for a {\it neutral} system of two Coulomb charges of different masses $(-q,m_1)$ and $(q,m_2)$ at rest in a constant uniform magnetic field for the states of positive and negative parity, ${(1s_0)}$ and ${(2p_0)}$, respectively. It is shown that by keeping the mass and charge of one of the bodies fixed, all systems with different second body masses are related. This allows one to consider the second body as infinitely-massive and to take such a system as basic. Three physical systems are considered in details: the Hydrogen atom with (in)-finitely massive proton (deuteron, triton) and the positronium atom $(-e,e)$. We derive the Riccati-Bloch and Generalized-Bloch equations, which describe the domains of small and large distances, respectively. Based on the interpolation of the small and large distance behavior of the logarithm of the wavefunction, a compact 10-parametric function is proposed. Taken as a variational trial function it provides accuracy of not less than 6 significant digits (s.d.) ($\lesssim 10^{-6}$ in relative deviation) for the total energy in the whole domain of considered magnetic fields $[0\,,\,10^4]$ a.u. and not less than 3 s.d. for the quadrupole moment $Q_{zz}$. In order to get reference points the Lagrange Mesh Method with 16K mesh points was used to get from 10 to 6 s.d. in energy from small to large magnetic fields. Based on the Riccati-Bloch equation the first 100 perturbative coefficients for the energy, in the form of rational numbers, are calculated and, using the Padé-Borel re-summation procedure, the energy is found with not less than 10 s.d. at magnetic fields $\leq 1$\,a.u.

quant-ph↗

Ultra-Compact accurate wave functions for He-like and Li-like iso-electronic sequences and variational calculus. III. Spin-quartet state of the Lithium sequence

As a continuation of Part I, dedicated to the ground state of He-like and Li-like isoelectronic sequences for nuclear charges $Z \leq 20$, and Part II, dedicated to two excited states of He-like sequence, two ultra-compact wave functions in the form of generalized Guevara-Harris-Turbiner functions are constructed for Li-like sequence. They describe accurately the domain of applicability of the Quantum Mechanics of Coulomb Charges (QMCC) for energies (2-3 significant digits (s.d.)) of the spin-quartet state $1^40^+$ of Li-like ions (in static approximation with point-like, infinitely heavy nuclei). Variational parameters are fitted in $Z$ by 2nd degree polynomials. The most accurate ultra-compact function leads to the absolute accuracy $\sim 10^{-3}$\,a.u. for energy, and $\sim 10^{-4}$ for the normalized electron-nuclear cusp parameter for $Z \leq 20$. Critical charge $Z=Z_B$, where the ultra-compact trial function for the $1^40^+$ state looses its square-integrability, is estimated, $Z_B(1^4\,0^+) \sim 1.26 - 1.30$. As a complement to Part I, square integrability for the compact functions constructed for the {\it ground, spin-doublet state} $1^2\,0^+$ of the Li-like sequence is discussed. The critical charge, for which these functions stop to be normalizable, is estimated as $Z_B( 1^2\,0^+) = 1.62 - 1.65$. It implies that at $Z=2$ - the negative helium ion He${}^-$ - both states $1^2\,0^+$ and $1^4\,0^+$ exist as states embedded to continuum.

physics.atom-ph↗

Ultra-Compact accurate wave functions for He-like and Li-like iso-electronic sequences and variational calculus. II. Spin-singlet (excited) and spin-triplet (lowest) states of the Helium sequence

As a continuation of Part I \cite{Part-1:2020} (Int. Journal of Quantum Chem. 2021; 121: qua.26586), dedicated to the ground state of He-like and Li-like isoelectronic sequences for nuclear charges $Z \leq 20$, a few ultra-compact wave functions in the form of generalized Hylleraas-Kinoshita functions are constructed, which describe the domain of applicability of the Quantum Mechanics of Coulomb Charges (QMCC) for the energies (4-5 significant digits (s.d.)) of two excited states of He-like ions: the spin-singlet (first) excited state $2^1 S$ and the lowest spin-triplet $1^3 S$ state. For both states it provides absolute accuracy for energy $\sim 10^{-3}$\,a.u., exact values for cusp parameters and also for 6 expectation values the relative accuracy $\sim 10^{-2}$. The Bressanini-Reynolds observation about the special form of the nodal surface of the $2^1 S$ state of Helium is confirmed and extended to He-like ions with $Z > 2$. Critical charges $Z=Z_B$, where ultra-compact trial functions lose their square-integrability, are estimated: $Z_B(1^1 S)\approx Z_B(2^1 S)\sim 0.905$ and $Z_B(1^3 S)\sim 0.902$. For both states the Majorana formula - the energy as a second degree polynomial in $Z$ - provides accurately 4-5 significant digits for $Z \leq 20$.

physics.atom-ph↗

From quartic anharmonic oscillator to double well potential

It is already known that the quantum quartic single-well anharmonic oscillator $V_{ao}(x)=x^2+g^2 x^4$ and double-well anharmonic oscillator $V_{dw}(x)= x^2(1 - gx)^2$ are essentially one-parametric, their eigenstates depend on a combination $(g^2 \hbar)$. Hence, these problems are reduced to study the potentials $V_{ao}=u^2+u^4$ and $V_{dw}=u^2(1-u)^2$, respectively. It is shown that by taking uniformly-accurate approximation for anharmonic oscillator eigenfunction $Ψ_{ao}(u)$, obtained recently, see JPA 54 (2021) 295204 [1] and Arxiv 2102.04623 [2], and then forming the function $Ψ_{dw}(u)=Ψ_{ao}(u) \pm Ψ_{ao}(u-1)$ allows to get the highly accurate approximation for both the eigenfunctions of the double-well potential and its eigenvalues.

quant-ph↗

Ultra-Compact accurate wave functions for He-like and Li-like iso-electronic sequences and variational calculus. I. Ground state

Several ultra-compact accurate wave functions in the form of generalized Hylleraas-Kinoshita functions and Guevara-Harris-Turbiner functions, which describe the domain of applicability of the Quantum Mechanics of Coulomb Charges (QMCC), or, equivalently, the Non-Relativistic QED (NRQED), for the ground state energies (4-5 significant digits (s.d.)) of He-like and Li-like iso-electronic sequences in the static approximation with point-like, infinitely heavy nuclei are constructed. It is shown that for both sequences the obtained parameters can be fitted in $Z$ by simple smooth functions: in general, these parameters differ from the ones emerging in variational calculations. For the He-like two-electron sequence the approximate expression for the ground state function, which provides absolute accuracy for the energy $\sim 10^{-3}$\,a.u. and the same relative accuracies $\sim 10^{-2}-10^{-3}$ for both the cusp parameters and the six expectation values, is found. For the Li-like three-electron sequence the most accurate ultra-compact function taken as the variational trial function provides absolute accuracy for energy $\sim 10^{-3}$\,a.u., 2-3 s.d. for the electron-nuclear cusp parameter for $Z \leq 20$ and 3 s.d. for the two expectation values for $Z=3$.

physics.atom-ph↗

Optical intersubband properties of a core-shell semiconductor-topological insulator quantum dot described by $θ$-Electrodynamics

The optical properties of a spherical topological insulator embedded concentrically in a single-electron system consisting of a core-shell GaAs quantum dot are analyzed, when the system is under a uniform external magnetic field. The topological insulator's magnetoelectric response is computed in the effective framework of $θ$-electrodynamics, which allows analytical calculations for the induced electric and magnetic potentials by Green's Function method. The GaAs Hamiltonian is constructed in the effective-mass approximation, and its corresponding Schrödinger equation is numerically solved through the Lagrange-mesh method. We compute the total absorption coefficients and refractive index changes given by the non-linear iterative density matrix formalism up to third order. Our results show that the presence of the magnetoelectric material causes new dipolar transitions otherwise not allowed. Also, an enhancement of the photon absorption is found when the incident light polarization is oriented parallel to the external magnetic field, in comparison with perpendicular polarization. Moreover, we report an appreciable blue shift in the optical functions when the values of the $θ$-parameter are increased. These results can be useful for indirect experimental measures of the magnetoelectric polarizability which is proportional to the QED fine-structure constant $α$.

cond-mat.mes-hall↗

Towards the Theory of the Yukawa Potential

Using three different approaches, Perturbation Theory (PT), the Lagrange Mesh Method (Lag-Mesh) and the Variational Method (VM), we study the low-lying states of the Yukawa potential $V(r)=-(λ/r)e^{-αr}\,$. First orders in PT in powers of $α$ are calculated in the framework of the Non-Linerization Procedure. It is found that the Padé approximants to PT series together with the Lag-Mesh provide highly accurate values of the energy and the positions of the radial nodes of the wave function. The most accurate results, at present, of the critical screening parameters ($α_c$) for some low-lying states and the first coefficients in the expansion of the energy at $α_c$ are presented. A locally-accurate and compact approximation for the eigenfunctions of the low-lying states for any $r\in [ 0,\infty)$ is discovered. This approximation used as a trial function in VM eventually leads to energies as precise as those of PT and Lag-Mesh. Finally, a compact analytical expression for the energy as a function of $α$, that reproduce at least $6$ decimal digits in the entire physical range of $α$, is found.

physics.comp-ph↗