Coupling Vector Research Articles

PWM CONTROL OF THE ELECTRIC DRIVE IN MECHATRONIC MODULES ACCORDING TO THE PRINCIPLE OF SPACE-VECTOR MODULATION

In mechatronic modules, the use of a vector control system for asynchronous motors includes the need to use an additional computing unit. This block is responsible for estimating the current angular position of the rotor flux coupling vector. This process is based on solving a system of differential equations that correspond to the mathematical model of the engine. To implement an effective vector control system for AC drives, high-performance microcontrollers with a rich range of integrated peripherals are required. These devices must require minimal computing resources from the central processor for their normal operation. Modern advances in the development of processors for signal processing, such as DSP processors from companies such as INTEL, TEXAS INSTRUMENTS, ANALOG DEVICES and others, allow to ensure high performance and a wide functional range. A special role is played by universal generators of periodic signals, which ensure the use of modern inverter control algorithms, in particular algorithms of vector pulse width modulation. One of the main advantages of vector control of asynchronous motors is the absence of disadvantages of voltage amplitude regulation, as well as high speed and good output voltage or current shape (which approaches sinusoidal with pulse width modulation). It is also worth noting the significant simplification of the rectifier, which can be uncontrolled, which helps to increase the power factor of the converter in the entire range of voltage regulation. However, it is important to note some disadvantages of this approach, including the complexity of the inverter circuit and control system, as well as increased losses in the power elements of the inverter due to the high switching frequency of the switches. Despite these shortcomings, vector control is widely used in high-speed positional electric drives of production mechanisms and machines, as well as in drives of complex technical systems with deep speed regulation in the area of "small" movements.

$W^*$-representations of subfactors and restrictions on the Jones index

A W^* - representation of a \mathrm{II}_1 subfactor N\subset M with finite Jones index, [M:N]<\infty , is a non-degenerate commuting square embedding of N\subset M into an inclusion of atomic von Neumann algebras \oplus_{i\in I} \mathcal{B}(\mathcal K_i)=\mathcal N \subset^{\mathcal E} \mathcal M=\oplus_{j\in J} \mathcal{B}(\mathcal H_j) . We undertake here a systematic study of this notion, first introduced by the author in 1992, giving examples and considering invariants such as the (bipartite) inclusion graph \Lambda_{\mathcal N \subset \mathcal M} , the coupling vector (\dim({}_M\mathcal H_j))_j and the RC-algebra (relative commutant) M'\cap \mathcal N , for which we establish some basic properties. We then prove that if N\subset M admits a W^* -representation \mathcal N\subset^{\mathcal E}\mathcal M , with the expectation \mathcal E preserving a semifinite trace on \mathcal M , such that there exists a norm one projection of \mathcal M onto M commuting with \mathcal E , a property of N\subset M that we call weak injectivity/amenability , then [M:N] equals the square norm of the inclusion graph \Lambda_{\mathcal N \subset \mathcal M} .

Fluxbrane Polynomials and Melvin-like Solutions for Simple Lie Algebras

This review dealt with generalized Melvin solutions for simple finite-dimensional Lie algebras. Each solution appears in a model which includes a metric and n scalar fields coupled to n Abelian 2-forms with dilatonic coupling vectors determined by simple Lie algebra of rank n. The set of n moduli functions Hs(z) comply with n non-linear (ordinary) differential equations (of second order) with certain boundary conditions set. Earlier, it was hypothesized that these moduli functions should be polynomials in z (so-called “fluxbrane” polynomials) depending upon certain parameters ps>0, s=1,…,n. Here, we presented explicit relations for the polynomials corresponding to Lie algebras of ranks n=1,2,3,4,5 and exceptional algebra E6. Certain relations for the polynomials (e.g., symmetry and duality ones) were outlined. In a general case where polynomial conjecture holds, 2-form flux integrals are finite. The use of fluxbrane polynomials to dilatonic black hole solutions was also explored.

Vibrational Funnels for Energy Transfer in Organic Chromophores

Photoinduced intramolecular energy transfers in multichromophoric molecules involve nonadiabatic vibronic channels that act as energy transfer funnels. They commonly take place through specific directions of motion dictated by the nonadiabatic coupling vectors. Vibrational funnels may support persistent coherences between electronic states and sometimes delineate the presence of minor alternative energy transfer pathways. The ultimate confirmation of their role on the interchromophoric energy transfer can be achieved by performing nonadiabatic excited-state molecular dynamics simulations by selectively freezing the nuclear motions in question. Our results point out this strategy as a useful tool to identify and evaluate the impact of these vibrational funnels on the energy transfer processes and guide the in silico design of materials with tunable properties and enhanced functionalities. Our work encourages applications of this methodology to different chemical and biochemical processes such as reactive scattering and protein conformational changes, to name a few.

Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods.

The automated exploration and identification of minimum energy conical intersections (MECIs) is a valuable computational strategy for the study of photochemical processes. Due to the immense computational effort involved in calculating non-adiabatic derivative coupling vectors, simplifications have been introduced focusing instead on minimum energy crossing points (MECPs), where promising attempts were made with semiempirical quantum mechanical methods. A simplified treatment for describing crossing points between almost arbitrary diabatic states based on a non-self-consistent extended tight-binding method, GFN0-xTB, is presented. Involving only a single diagonalization of the Hamiltonian, the method can provide energies and gradients for multiple electronic states, which can be used in a derivative coupling-vector-free scheme to calculate MECPs. By comparison with high-lying MECIs of benchmark systems, it is demonstrated that the identified geometries are good starting points for further MECI refinement with ab initio methods.

New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States

It has been recommended that the best representation to use for trajectory surface hopping (TSH) calculations is the fully adiabatic basis in which the Hamiltonian is diagonal. Simulations of intersystem crossing processes with conventional TSH methods require an explicit computation of nonadiabatic coupling vectors (NACs) in the molecular-Coulomb-Hamiltonian (MCH) basis, also called the spin-orbit-free basis, in order to compute the gradient in the fully adiabatic basis (also called the diagonal representation). This explicit requirement destroys some of the advantages of the overlap-based algorithms and curvature-driven algorithms that can be used for the most efficient TSH calculations. Therefore, although these algorithms allow one to perform NAC-free simulations for internal conversion processes, one still requires NACs for intersystem crossing. Here, we show that how the NAC requirement is circumvented by a new computation scheme called the time-derivative-matrix scheme.

Nonadiabatic Coupling in Trajectory Surface Hopping: How Approximations Impact Excited-State Reaction Dynamics

Photochemical reactions are widely modeled using the popular trajectory surface hopping (TSH) method, an affordable mixed quantum-classical approximation to the full quantum dynamics of the system. TSH is able to account for nonadiabatic effects using an ensemble of trajectories, which are propagated on a single potential energy surface at a time and which can hop from one electronic state to another. The occurrences and locations of these hops are typically determined using the nonadiabatic coupling between electronic states, which can be assessed in a number of ways. In this work, we benchmark the impact of some approximations to the coupling term on the TSH dynamics for several typical isomerization and ring-opening reactions. We have identified that two of the schemes tested, the popular local diabatization scheme and a scheme based on biorthonormal wave function overlap implemented in the OpenMOLCAS code as part of this work, reproduce at a much reduced cost the dynamics obtained using the explicitly calculated nonadiabatic coupling vectors. The other two schemes tested can give different results, and in some cases, even entirely incorrect dynamics. Of these two, the scheme based on configuration interaction vectors gives unpredictable failures, while the other scheme based on the Baeck-An approximation systematically overestimates hopping to the ground state as compared to the reference approaches.

Direct Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops

Mixed quantum-classical nonadiabatic dynamics is a widely used approach to simulate molecular dynamics involving multiple electronic states. There are two main categories of mixed quantum-classical nonadiabatic dynamics algorithms, namely, trajectory surface hopping (TSH) in which the trajectory propagates on a single potential energy surface, interrupted by hops, and self-consistent-potential (SCP) methods, such as semiclassical Ehrenfest, in which propagation occurs on a mean-field surface without hops. In this work, we will illustrate an example of severe population leaking in TSH. We emphasize that such leaking is a combined effect of frustrated hops and long-time simulations that drive the final excited-state population toward zero as a function of time. We further show that such leaking can be alleviated-but not eliminated-by the fewest switches with time uncertainty TSH algorithm (here implemented in the SHARC program); the time uncertainty algorithm slows down the leaking process by a factor of 4.1. The population leaking is not present in coherent switching with decay of mixing (CSDM), which is an SCP method with non-Markovian decoherence included. Another result in this paper is that we find very similar results with the original CSDM algorithm, with time-derivative CSDM (tCSDM), and with curvature-driven CSDM (κCSDM). Not only do we find good agreement for electronically nonadiabatic transition probabilities but also we find good agreement of the norms of the effective nonadiabatic couplings (NACs) that are derived from the curvature-driven time-derivative couplings as implemented in κCSDM with the time-dependent norms of the nonadiabatic coupling vectors computed by state-averaged complete-active-space self-consistent field theory.

Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method.

We report on non-adiabatic coupling vectors between electronic excited states for the time-dependent-density functional theory based tight-binding (TD-DFTB) method. The implementation includes orbital relaxation effects that have been previously neglected and covers also the case of range-separated exchange-correlation functionals. Benchmark calculations with respect to first principles TD-DFT highlight the large dependence of non-adiabatic couplings on the functional. Closer investigations of the topology around a conical intersection between excited states show that TD-DFTB delivers near-exact values of the Berry phase, which paves the way for consistent non-adiabatic molecular dynamics simulations for large systems.

Chiral Magnetic Interactions in Small Fe Clusters Triggered by Symmetry-Breaking Adatoms

The chirality of the interaction between the local magnetic moments in small transition-metal alloy clusters is investigated in the framework of density-functional theory. The Dzyaloshinskii–Moriya (DM) coupling vectors Dij between the Fe atoms in Fe2X and Fe3X with X = Cu, Pd, Pt, and Ir are derived from independent ground-state energy calculations for different noncollinear orientations of the local magnetic moments. The local-environment dependence of Dij and the resulting relative stability of different chiral magnetic orders are analyzed by contrasting the results for different adatoms X and by systematically varying the distance between the adatom X and the Fe clusters. One observes that the adatoms trigger most significant DM couplings in Fe2X, often in the range of 10–30 meV. Thus, the consequences of breaking the inversion symmetry of the Fe dimer are quantified. Comparison between the symmetric and antisymmetric Fe-Fe couplings shows that the DM couplings are about two orders of magnitude weaker than the isotropic Heisenberg interactions. However, they are in general stronger than the anisotropy of the symmetric couplings. In Fe3X, alloying induces interesting changes in both the direction and strength of the DM couplings, which are the consequence of breaking the reflection symmetry of the Fe trimer and which depend significantly on the adatom-trimer distance. A local analysis of the chirality of the electronic energy shows that the DM interactions are dominated by the spin-orbit coupling at the adatoms and that the contribution of the Fe atoms is small but not negligible.

Machine learning of double-valued nonadiabatic coupling vectors around conical intersections.

In recent years, machine learning has had an enormous success in fitting ab initio potential-energy surfaces to enable efficient simulations of molecules in their ground electronic state. In order to extend this approach to excited-state dynamics, one must not only learn the potentials but also nonadiabatic coupling vectors (NACs). There is a particular difficulty in learning NACs in systems that exhibit conical intersections, as due to the geometric-phase effect, the NACs may be double-valued and are, thus, not suitable as training data for standard machine-learning techniques. In this work, we introduce a set of auxiliary single-valued functions from which the NACs can be reconstructed, thus enabling a reliable machine-learning approach.

The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation

The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavourable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like time-dependent density functional theory within the Tamm–Dancoff approximation (TDDFT/TDA), alleviate this cost for moderately sized molecular systems simulated on realistic time scales. Although TDDFT/TDA does have some limitations in accuracy, an appealing feature is that, in addition to including electron correlation through the use of a density functional, the cost of calculating analytic nuclear gradients and nonadiabatic coupling vectors is often computationally feasible even for moderately sized basis sets. In this work, some of the benefits and limitations of TDDFT/TDA are discussed and analysed with regard to its applicability as a ‘back-end’ electronic structure method for the symmetric quasi-classical Meyer–Miller model (SQC/MM). In order to investigate the benefits and limitations of TDDFT/TDA, SQC/MM is employed to predict and analyse a prototypical example of excited-state hydrogen transfer in gas-phase malonaldehyde. Then, the ring-opening dynamics of selenophene are simulated, which highlight some of the deficiencies of TDDFT/TDA. Additionally, some new algorithms are proposed that speed up the calculation of analytic nuclear gradients and nonadiabatic coupling vectors for a set of excited electronic states.

Speed of Evolution and Correlations in Multi-Mode Bosonic Systems.

We employ an exact solution of the thermal bath Lindblad master equation with the Liouvillian superoperator that takes into account both dynamic and environment-induced intermode couplings to study the speed of evolution and quantum speed limit (QSL) times of a open multi-mode bosonic system. The time-dependent QSL times are defined from quantum speed limits, giving upper bounds on the rate of change of two different measures of distinguishability: the fidelity of evolution and the Hilbert-Schmidt distance. For Gaussian states, we derive explicit expressions for the evolution speed and the QSL times. General analytical results are applied to the special case of a two-mode system where the intermode couplings can be characterized by two intermode coupling vectors: the frequency vector and the relaxation rate vector. For the system initially prepared in a two-mode squeezed state, dynamical regimes are generally determined by the intermode coupling vectors, the squeezing parameter and temperature. When the vectors are parallel, different regimes may be associated with the disentanglement time, which is found to be an increasing (a decreasing) function of the length of the relaxation vector when the squeezing parameter is below (above) its temperature-dependent critical value. Alternatively, we study dynamical regimes related to the long-time asymptotic behavior of the QSL times, which is characterized by linear time dependence with the proportionality coefficients defined as the long-time asymptotic ratios. These coefficients are evaluated as a function of the squeezing parameter at varying temperatures and relaxation vector lengths. We also discuss how the magnitude and orientation of the intermode coupling vectors influence the maximum speed of evolution and dynamics of the entropy and the mutual information.

Nonadiabatic Dynamics of 1,3-Cyclohexadiene by Curvature-Driven Coherent Switching with Decay of Mixing.

The photoinduced ring-opening reaction of 1,3-cyclohexadiene to produce 1,3,5-hexatriene is a classic electrocyclic reaction and is also a prototype for many reactions of biological and synthetic importance. Here, we simulate the ultrafast nonadiabatic dynamics of the reaction in the manifold of the three lowest valence electronic states by using extended multistate complete-active-space second-order perturbation theory (XMS-CASPT2) combined with the curvature-driven coherent switching with decay of mixing (κCSDM) dynamical method. We obtain an excited-state lifetime of 79 fs, and a product quantum yield of 40% from the 500 trajectories initiated in the S1 excited state. The obtained lifetime and quantum yield values are very close to previously reported experimental and computed values, showing the capability of performing a reasonable nonadiabatic ring-opening dynamics with the κCSDM method that does not require nonadiabatic coupling vectors, time derivatives, or diabatization. In addition, we study the ring-opening reaction by initiating the trajectories in the dark state S2. We also optimize the S0/S1 and S1/S2 minimum-energy conical intersections (MECIs) by XMS-CASPT2; for S1/S2, we optimized both an inner and an outer local-minimum-energy conical intersections (LMECIs). We provide the potential energy profile along the ring-opening coordinate by joining selected critical points via linear synchronous transit paths. We find the inner S1/S2 LMECI to be more crucial than the outer one.

Excited state intramolecular proton transfer and topography of conical intersection of aromatic hydrazone Schiff bases

We investigated the energy landscapes of several aromatic hydrazone Schiff base molecules using the SA-CASSCF and MS-CASPT2 theories. We located the energy-minimized conical intersection (MECI) of the S1/S0 surfaces. Furthermore, we evaluated the dot products of the S1 energy gradient in the Franck-Condon geometry with the gradient difference and the interstate coupling vectors. Additionally, we obtained the topographical parameters of the MECIs. We examined the excited state intramolecular proton transfer (ESIPT) using TD-DFT, which reveal that ESIPT on the S1 surfaces involve very small barriers. Some of the investigated Schiff base compounds are potential photoswitches.

Interfacial wave between acoustic media with Willis coupling

Acoustic Willis materials, also known as acoustic bianisotropic materials, exhibit unconventional coupling between pressure and velocity, as well as momentum and strain, which have been shown to enable extraordinary control over the propagation of acoustic waves. Our work first predicts that, under proper conditions, interfacial mode can exist at the interface between two acoustic Willis materials, and the existence of the interfacial wave strongly relies on relative orientations of the Willis coupling vectors of the two materials. To demonstrate our theory, experiments are also conducted utilizing a well-designed adjustable acoustic Willis metamaterial. Our experimental results are in good agreement with simulation and theoretical analysis, although there is unavoidable acoustic attenuation in experiments due to damping effect. This work presents a new functional design with acoustic Willis materials and opens a new route to control acoustic waves.

Synthesis Based on Linearization of Vector Speed Control of an Induction Motor without a Speed Sensor

The aim of the work was parametric synthesis of vector sensorless (i. e. without speed sensor) control of an electric drive with an induction motor. The structure of the system is based on the application of an adaptive model for estimating the rotor flow coupling vector and velocity. The speed is estimated by the mismatch of the real stator current and the current value calculated in the model. Stability is guaranteed in this well-known structure, obtained on the basis of Lyapunov functions, but it remains problematic to calculate the parameters of regulators and an adaptive model to ensure high-quality dynamics of the system. For a vector control system of an induction electric motor without a speed sensor with an adaptive model, a linearized structure in a synchronously rotating coordinate system was proposed. This makes it possible to calculate control parameters using the modal control method to ensure quality indicators in each of the closed circuits of the system. Such parametric synthesis is based on the assumption that the flow coupling of the rotor is maintained constant, and therefore the mutual influence of the flow coupling and torque control channels can be neglected. The calculation of the parameters of control (regulators and the adaptation channel) is based on the method of assigning the roots of characteristic contour polynomials in such a way that each internal contour has a higher speed than the external one with respect to it. The method is approximate, but it makes it possible to take into account the main cause-and-effect relationships in dynamics and obtain simple calculation expressions. The simulation of the system was carried out using a simulation model that takes into account the digital software-algorithmic method for generating a microcontroller control signal, as well as electromagnetic processes under conditions of pulse-width modulation in an electric energy converter and an electric motor, the use of the values of the rotor flow coupling vector estimated by the model in coordinate transformations of the system, the formation of a spatial vector of the converter voltage. The analysis of the synthesized speed control system by the simulation method has confirmed the effectiveness of the proposed method of parametric synthesis and the acceptable accuracy of speed estimation.

Non-adiabatic quantum wavepacket dynamics simulation based on electronic structure calculations using the variational quantum eigensolver

A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and non-adiabatic coupling vectors are computed with algorithms for noisy intermediate-scale quantum devices, and time propagation is simulated with conventional methods for classical computers. The results of non-adiabatic transition dynamics from the $\tilde{B}$ state to $\tilde{A}$ state reproduce the trend reported in previous studies, which suggests that this quantum-classical hybrid scheme may be a useful application for noisy intermediate-scale quantum devices.

Fewest switches surface hopping with Baeck-An couplings.

In the Baeck-An (BA) approximation, first-order nonadiabatic coupling vectors are given in terms of adiabatic energy gaps and the second derivative of the gaps with respect to the coupling coordinate. In this paper, a time-dependent (TD) BA approximation is derived, where the couplings are computed from the energy gaps and their second time-derivatives. TD-BA couplings can be directly used in fewest switches surface hopping, enabling nonadiabatic dynamics with any electronic structure methods able to provide excitation energies and energy gradients. Test results of surface hopping with TD-BA couplings for ethylene and fulvene show that the TD-BA approximation delivers a qualitatively correct picture of the dynamics and a semiquantitative agreement with reference data computed with exact couplings. Nevertheless, TD-BA does not perform well in situations conjugating strong couplings and small velocities. Considered the uncertainties in the method, TD-BA couplings could be a competitive approach for inexpensive, exploratory dynamics with a small trajectories ensemble. We also assessed the potential use of TD-BA couplings for surface hopping dynamics with time-dependent density functional theory (TDDFT), but the results are not encouraging due to singlet instabilities near the crossing seam with the ground state.

Efficient Surface Hopping Approach for Modeling Charge Transport in Organic Semiconductors.

The trajectory surface hopping (TSH) method is nowadays widely applied to study the charge/exciton transport process in organic semiconductors (OSCs). In the present study, we systematically examine the performance of two approximations in the fewest switched surface hopping (FSSH) simulations for charge transport (CT) in several representative OSCs. These approximations include (i) the substitution of the nuclear velocity scaling along the nonadiabatic coupling vector (NCV) by rescaling the hopping probability with the Boltzmann factor (Boltzmann correction (BC)) and (ii) a phenomenological approach to treat the quantum feedback from the electronic system to the nuclear system (implicit charge relaxation (IR)) in the OSCs. We find that charge mobilities computed by FSSH-BC-IR are in very good agreement with the mobilities obtained by standard FSSH simulations with explicit charge relaxation (FSSH-ER), however, at reduced computational cost. A key parameter determining the charge carrier mobility is the reorganization energy, which is sensitively dependent on DFT functionals applied. By employing the IR approximation, the FSSH method allows systematic investigation of the effect of the reorganization energies obtained by different DFT functionals like B3LYP or ωB97XD on CT in OSCs. In comparison to the experiments, FSSH-BC-IR using ωB97XD reorganization energy underestimates mobilities in the low-coupling regime, which may indicate the lack of nuclear quantum effects (e.g., zero point energy (ZPE)) in the simulations. The mobilities obtained by FSSH-BC-IR using the B3LYP reorganization energy agree well with experimental values in 3 orders of magnitude. The accidental agreement may be the consequence of the underestimation of the reorganization energy by the B3LYP functional, which compensates for the neglect of nuclear ZPE in the simulations.