Quantum Mechanical Perturbation Research Articles

Exploring Biginelli-based scaffolds as A2B adenosine receptor antagonists: Unveiling novel structure-activity relationship trends, lead compounds, and potent colorectal anticancer agents

Antagonists of the A2B adenosine receptor have recently emerged as targeted anticancer agents and immune checkpoint inhibitors within the realm of cancer immunotherapy. This study presents a comprehensive evaluation of novel Biginelli-assembled pyrimidine chemotypes, including mono-, bi-, and tricyclic derivatives, as A2BAR antagonists. We conducted a comprehensive examination of the adenosinergic profile (both binding and functional) of a large compound library consisting of 168 compounds. This approach unveiled original lead compounds and enabled the identification of novel structure-activity relationship (SAR) trends, which were supported by extensive computational studies, including quantum mechanical calculations and free energy perturbation (FEP) analysis. In total, 25 molecules showed attractive affinity (Ki < 100 nM) and outstanding selectivity for A2BAR. From these, five molecules corresponding to the new benzothiazole scaffold were below the Ki < 10 nM threshold, in addition to a novel dual A2A/A2B antagonist. The most potent compounds, and the dual antagonist, showed enantiospecific recognition in the A2BAR. Two A2BAR selective antagonists and the dual A2AAR/A2BAR antagonist reported in this study were assessed for their impact on colorectal cancer cell lines. The results revealed a significant and dose-dependent reduction in cell proliferation. Notably, the A2BAR antagonists exhibited remarkable specificity, as they did not impede the proliferation of non-tumoral cell lines. These findings support the efficacy and potential that A2BAR antagonists as valuable candidates for cancer therapy, but also that they can effectively complement strategies involving A2AAR antagonism in the context of immune checkpoint inhibition.

THE PROBABILISTIC MODEL OF ULTRASHORT PULSES SCATTERING ON A FREE ELECTRON

We devoted our study to the generalization of the traditional approach for the description of photon scattering on free electrons in the case of ultrashort laser pulses (USLP). In the framework of the second order of quantum mechanical perturbation theory with the use of the Klein–Nishina formula, we derived the expression for the total scattering probability during the whole time of the pulse action that is applicable in the relativistic limit. The redshift of scattered pulse spectra at the scattering angle increase in the relativistic case was studied. The trends of the total scattering probability on the USLP duration were categorized.

Perturbation theory without power series: Iterative construction of non-analytic operator spectra

It is well known that quantum-mechanical perturbation theory often gives rise to divergent series that require proper resummation. Here I discuss simple ways in which these divergences can be avoided in the first place. Using the elementary technique of relaxed fixed-point iteration, I obtain convergent expressions for various challenging ground-states wave functions, including quartic, sextic and octic anharmonic oscillators, the hydrogenic Zeeman problem, and the Herbst-Simon Hamiltonian (with finite energy but vanishing Rayleigh-Schrödinger coefficients), all at arbitarily strong coupling. These results challenge the notion that non-analytic functions of coupling constants are intrinsically “non-perturbative”. A possible application to exact diagonalization is briefly discussed.

Combined Experimental and Computational Prediction of the Piezoresistivity of Alkali-Activated Inorganic Polymers

The incorporation of smart building materials into construction will improve the working life of structures and infrastructure around the globe. Unfortunately, conventional smart building materials are cost-prohibitive because of the self-sensing additives required. Alkali-activated inorganic polymers are a promising low-cost and environmentally friendly alternative that exhibit intrinsic self-sensing properties, without the need for self-sensing additives. An improved methodology has been developed to quantify the self-sensing piezoresistivity of these materials. Experimental measurements reveal a strong intrinsic piezoresistivity up to 12%. The results agree with a first-principles model of the theoretical piezoresistivity of an alkali-activated inorganic polymer from the quantum mechanical perturbation theory. This first-of-its-kind computation provides a mechanistic explanation for the origin of intrinsic piezoresistivity in inorganic polymers.

Time-Dependent Laser Cavity Perturbation Theory: Exploring Future Nano-Structured Photonic Devices in Semi-Analytic way

We present a theoretical framework, which successfully combines two different fields of photonics: i) the laser rate equations and ii) the cavity perturbation theory, focusing particularly on micro-cavity lasers with optical anisotropies. Our approach is formally analogous to quantum-mechanical time-dependent perturbation theory, in which however the gain medium and permittivity tensor distribution are perturbed instead of the Hamiltonian. Using the general vectorial Maxwell-Bloch equations as a starting point, we derive polarization-resolved coupled-mode equations, in which all relevant geometric and anisotropy-related laser parameters are imprinted in its coefficients. Closed-form coupled-mode equations offer physical insights like rate equations approaches and the precision comparable to brute-force numeric routines, thus being the time-saving alternative to finite-difference time-domain methods. The main advantage is that one calculates numerically the shapes of cold-cavity modes used to derive coupled-mode equations for one set of parameters and the broad landscape of parameters of interest is further studied in a perturbative way. This makes the method particularly interesting for semi-analytic studies of state-of-art devices such as the photonic crystal lasers, the liquid-crystal lasers or specifically spin-lasers, in which the interplay between injected spin and cavity birefrigence creates very promising platform for ultrafast data transfer technologies.

Qubit decoherence and symmetry restoration through real-time instantons

A parametrically driven quantum oscillator, stabilized by a nonlinear dissipation, exhibits a spontaneous breaking of the parity symmetry. It results in the quantum bi-stability, corresponding to a Bloch sphere of dark states. This makes such a driven-dissipative system an attractive candidate for a qubit. The parity symmetry breaking is exact both on the classical level and within the quantum mechanical perturbation theory. Here we show that non-perturbative quantum effects lead to the symmetry restoration and result in exponentially small but finite qubit decoherence rate. Technically the symmetry restoration is due to real time instanton trajectories of the Keldysh path integral, which represents the Lindbladian evolution of the driven-dissipative oscillator.

Effect of ion irradiation on thermal conductivity of phosphorene and underlying mechanism

Defects produced by ion irradiation can effectively modulate many physical properties of phosphorene. In this paper, the molecular dynamics method is used to simulate the ion irradiation process of phosphorene. The relations between the formation probability of defects and the energy of incident ions, ion species and incident angle of ions are revealed. The non-equilibrium molecular dynamics simulation is used to calculate the thermal conductivity of irradiated phosphorene. The effects of the energy of ions, the irradiation dose, the type of ions and the incident angle of ions on the thermal conductivity of phosphorene are systematically investigated. The influence of the vacancies on the phonon participation rate of phosphorene is studied by lattice dynamics method, and the spatial distribution of localized modes is demonstrated. According to the quantum-mechanical perturbation theory and bond relaxation theory, we point out that the dominant physical mechanism of vacancy defects which significantly reduce the thermal conductivity of phosphorene is the strong scattering of phonons by the low-coordinated atoms near the vacancies. This study provides a theoretical basis for tuning the heat transport properties of phosphorene by defect engineering.

Photocurrent in plasmonic nanofibers

We developed a theory of photoresponse and photocurrent in photonic nanofibers. Photonic nanofiber is a compound system doped with an ensemble of quantum dots and metallic nanoparticles, where they interact with each other via the dipole–dipole interaction. The bound states of the confined probe photons in the nanofiber hybrid are calculated using the transfer matrix method based on Maxwell’s equations. It is found that the density of states of photons in the nanofiber depends on the dipole–dipole interaction coupling. The nonradiative decay rate due to dipole–dipole interaction rates is calculated using the quantum mechanical perturbation theory. An analytical expression of the photoresponse coefficient and the photocurrent is calculated using the density matrix method. We predicted that the quenching in photocurrent is due to the dipole–dipole interaction. Furthermore, we have shown that the photoluminescence quenching increases as the strength of the dipole–dipole coupling increases. We also compared our theory with the experimental results of the photocurrent in a nanofiber doped with Al metallic nanoparticle nanodisks and Ge/Si quantum dots. A good agreement between theory and experiment is found. Our analytical expressions can be used by experimentalists to perform new types of experiments and for inventing new types of nanosensors and nanoswitches.

Scattering of ultrashort laser pulses on plasmons in a Maxwellian plasma

On the basis of equations obtained in the framework of second-order quantum-mechanical perturbation theory, the standard approach to the calculation of scattering radiation probability is extended to the case of ultrashort laser pulses. We investigate the mechanism of the appearance of plasmon peaks in the spectrum of the plasma form factor for different parameters of the problem. For the case in which scattering on plasmons dominates over scattering on electron density fluctuations caused by chaotic thermal motion, we derive analytical expressions describing the scattering probability of ultrashort laser pulses on plasmons. Together with this, we obtain a simple expression connecting the frequency of scattered radiation and the energy transmitted from the incident pulse to plasmon, and vice versa. In considering the scattering probability, our emphasis is on the dependence on the pulse duration. We assess in detail the trends of this dependence for various relations between pulse carrier frequency and plasmon energy.

Formation of the BeH+ and BeD+ Molecules in Be+ + H/D Collisions Through Radiative Association

Cross sections and rate coefficients for the formation of BeH+ and BeD+ molecules in Be+ + H/D collisions through radiative association are calculated using quantum mechanical perturbation theory and Breit-Wigner theory. The local thermodynamic equilibrium limit of the molecule formation is also studied, since the process is also relevant in environments with high-density and/or strong radiation fields. The obtained rate coefficients may facilitate the kinetic modelling of BeH+/BeD+ production in astrochemical environments as well as the corrosion chemistry of thermonuclear fusion reactors.

Surface and volume photoeffect from metal nanoparticles with electron mass discontinuity

Quantum efficiencies of surface (SPE) and volume (VPE) photo-emissions from metal nanoparticles are calculated by quantum mechanical perturbation theory and compared with each other. Along with discontinuities in the potential barrier and dielectric function, the discontinuity in electron effective mass on the metal-environment interface is taken into account. General formulas for quantum efficiencies of SPE and VPE are derived. An example of spherical gold particles with rectangular potential barrier on the interface is considered, analytical formulas for quantum efficiencies of SPE and VPE on the red border of photoemission are derived. It is found that the efficiency of SPE is less decreased with the reduction of the electron effective mass than the efficiency of VPE, so SPE is more efficient that VPE for small particles and large discontinuity in effective mass. Nanoparticle size, when SPE is more efficient than VPE, is found to be tens of nm or less.

Ab initio theory of the Drude plasma frequency

We derive a theoretical expression to calculate the Drude plasma frequency ω D based on quantum mechanical time-dependent perturbation theory in the long-wavelength regime. We show that, in general, ω D 2 should be replaced by a second-rank tensor, the Drude tensor D , which we relate to the integral over the Fermi surface of the convective momentum flux tensor divided by the magnitude of the Fermi velocity and which is amiable to analytical and numerical evaluation. We also obtain an expression in terms of the average inverse mass tensor. For Sommerfeld’s model of metals, our expression yields the ubiquitous plasma frequency ω D 2 = 4 π n e e 2 / m e . We compare our expressions with those of previous theories. The Drude tensor takes into account the geometry of the unit cell and may be calculated from first principles for isotropic as well as anisotropic metallic systems. We present results for the noble metals Ag, Cu, and Au without stress and subject to isotropic and uniaxial strains; we also compare the results with those available from experiments. We show that, within density functional theory, nonlocal potentials are necessary to obtain an accurate Drude tensor.

Cyclotron-phonon resonance power absorption in free standing nanostructure of transparent conducting oxides

A theory of cyclotron-phonon resonance power absorption (CPRPA) in a free-standing nanostructure (FSNS) of transparent conducting oxides (TCO) is presented. An analytical expression for optical power absorption is obtained based on quantum mechanical perturbation technique for the case when electrons are scattered by bulk longitudinal polar optical phonons. The optical power absorption spectrum consists of a series of peaks due to electron transition between Landau levels with simultaneous absorption of photon and emission of phonon. The intensity and location of absorption peaks depends on the material parameters such as electron effective mass and LO-phonon energy. Frequency, temperature and thickness dependence of absorption power and the variation of full-width at half maximum (FWHM) of absorption peaks as a function of magnetic field, temperature, and number of Landau levels are presented. The FWHM of CPRPA peaks increases linearly with square root of magnetic field. Further, FWHM is independent of temperature and thickness of FSNS. The numerical results obtained for all TCOs confirm that CPRPA measurements would be useful in understanding optical absorption characteristics of TCOs in finite and zero magnetic fields.

Optical quantum yield in plasmonic nanowaveguide

We have developed a theory of the quantum yield for plasmonic nanowaveguide where the cladding layer is made of an ensemble of quantum dots and the core layer consists of an ensemble of metallic nanoparticles. The bound states of the confined probe photons in the plasmonic nanowaveguide are calculated using the transfer matrix method based on the Maxwell equations. It is shown that the number of bound states in the nanowaveguide depends on the dielectric properties of the core and cladding layers. The surface plasmon polaritons (SPPs) produced by the metallic nanoparticles interacts with the excitons of the quantum dots. The radiative and nonradiative linewidths of excitons in the quantum yield are calculated using the quantum mechanical perturbation theory. We have found that the quantum yield decreases as the dipole–dipole interaction between metallic nanoparticles increases. We have also calculated the photoluminescence and found that the enhancement in photoluminescence is due to the SPPs coupling. On the other hand, the quenching in the photoluminescence is due to the quantum yield. We compared our theory with experiments of a nanowaveguide where the core is fabricated from Ag- nanoparticles and the cladding is fabricated from the perovskite quantum dots. A good agreement between theory and experiments is found. Our analytical expressions of the quantum yield and photoluminescence can be used by experimentalists to proforma new types of experiments and for inventing new types of nanosensors and nanoswitches.

A quantum-mechanical derivation of the multivariate central limit theorem for Markov chains

Abstract The central limit theorem for Markov chains is widely used, in particular in its pristine univariate form. As far as the multivariate case is concerned, a few proofs exist, which depend on different assumptions and require advanced mathematical and statistical tools. Here a novel proof is presented that, starting from the standard condition of regularity only, relies on time-independent quantum-mechanical perturbation theory. The result, which is obtained by using techniques that are typical of physics, is expected to enhance the usability of this cornerstone theorem, especially in nonlinear dynamics and physics of complex systems.

One-loop non-planar anomalous dimensions in super Yang-Mills theory

We consider non-planar one-loop anomalous dimensions in maximally supersymmetric Yang-Mills theory and its marginally deformed analogues. Using the basis of Bethe states, we compute matrix elements of the dilatation operator and find compact expressions in terms of off-shell scalar products and hexagon-like functions. We then use non-degenerate quantum-mechanical perturbation theory to compute the leading 1/N2 corrections to operator dimensions and as an example compute the large R-charge limit for two-excitation states through subleading order in the R-charge. Finally, we numerically study the distribution of level spacings for these theories and show that they transition from the Poisson distribution for integrable systems at infinite N to the GOE Wigner-Dyson distribution for quantum chaotic systems at finite N.

Accurate analytic approximations to eigenvalues anharmonic potentials x2+λx8

Precise analytic approximations have been found for the eigenvalues of the ground state in the anharmonic potentials x2+λx8. Rational functions combined with fractional powers are used to determine the new approximations. First, power series in the parameter has been found using an extension of the quantum mechanics perturbation technique recently published. Modifications of these new technologies has been also developed to obtain asymptotic expansions in λ. The analytic functions here determined are just a bridge between both expansions. The maximum relative error of the best analytic approximation here determined is 0.006 (less than 1%). However, most of the relative errors for other values of λ, are smaller than 0.3%. Positive values of λ are only considered.

О дифференциальных уравнениях в банаховых алгебрах

We consider higher-order linear differential equations with constant coefficients in Banach algebras (this is a direct generalization of higher-order matrix differential equations). The presentation is based on higher algebra, differential equations and functional analysis. The results obtained can be used in the study of matrix equations, in the theory of small oscillations in physics, and in the theory of perturbations in quantum mechanics. The presentation is based on the original research of the authors.

Superconformal blocks: general theory

In this work we launch a systematic theory of superconformal blocks for four­point functions of arbitrary supermultiplets. Our results apply to a large class of superconformal field theories including 4-dimensional models with any number mathcal{N} of supersymmetries. The central new ingredient is a universal construction of the relevant Casimir differential equations. In order to find these equations, we model superconformal blocks as functions on the supergroup and pick a distinguished set of coordinates. The latter are chosen so that the superconformal Casimir operator can be written as a perturbation of the Casimir operator for spinning bosonic blocks by a fermionic (nilpotent) term. Solu­ tions to the associated eigenvalue problem can be obtained through a quantum mechanical perturbation theory that truncates at some finite order so that all results are exact. We illustrate the general theory at the example of d = 1 dimensional theories with mathcal{N} = 2 supersymmetry for which we recover known superblocks. The paper concludes with an outlook to 4-dimensional blocks with mathcal{N} = 1 supersymmetry.

Axion superradiance in rotating neutron stars

It is a well-known fact that compact gravitating objects admit bound state configurations for massive bosonic fields. In this work we describe a new class of superradiant instabilities of axion bound states in neutron star magnetospheres. The instability arises from the mixing of axion and photon modes in the magnetic field of the neutron star which extract energy from the rotating magnetosphere. Unlike for black holes, where the dissipation required for superradiance is provided by an absorptive horizon, the non-hermitian dynamics in this paper come from the resistivity in the stellar magnetosphere arising from a finite bulk conductivity. The axion field mixes with photon modes which superradiantly scatter off the magnetosphere, extracting rotational energy which is then deposited back into the axion sector leading to an instability. We derive the superradiant eigenfrequencies for the axion-photon system using quantum mechanical perturbation theory on the axion boundstate, drawing an analogy with atomic selection rules. We then compare the characteristic time scale of the instability to the spin-down measurements of pulsars which limit the allowed rate of angular momentum extraction from neutron stars.