Our recent exact effective Hamiltonian theory (EEHT) for exact analysis of nuclear magnetic resonance (NMR) experiments relied on a novel entanglement of unitary exponential operators via finite expansion of the logarithmic mapping function. In the present study, we introduce simple alternant quotient expressions for the coefficients of the polynomial matrix expansion of these entangled operators. These expressions facilitate an extension of our previous closed solution to the Baker-Campbell-Hausdorff problem for SU(N) systems from N< or =4 to any N, and thereby the potential application of EEHT to more complex NMR spin systems. Similarity matrix transformations of the EEHT expansion are used to develop alternant quotient expressions, which are fully general and prove useful for evaluation of any smooth matrix function. The general applicability of these expressions is demonstrated by several examples with relevance for NMR spectroscopy. The specific form of the alternant quotients is also used to demonstrate the fundamentally important equivalence of Sylvester's theorem (also known as the spectral theorem) and the EEHT expansion.
Our recent exact effective Hamiltonian theory (EEHT) for exact analysis of nuclear magnetic resonance (NMR) experiments relied on a novel entanglement of unitary exponential operators via finite expansion of the logarithmic mapping function. In the present study, we introduce simple alternant quotient expressions for the coefficients of the polynomial matrix expansion of these entangled operators. These expressions facilitate an extension of our previous closed solution to the Baker-Campbell-Hausdorff problem for SU(N) systems from N< or =4 to any N, and thereby the potential application of EEHT to more complex NMR spin systems. Similarity matrix transformations of the EEHT expansion are used to develop alternant quotient expressions, which are fully general and prove useful for evaluation of any smooth matrix function. The general applicability of these expressions is demonstrated by several examples with relevance for NMR spectroscopy. The specific form of the alternant quotients is also used to demonstrate the fundamentally important equivalence of Sylvester's theorem (also known as the spectral theorem) and the EEHT expansion.
A closed solution to the Baker-Campbell-Hausdorff problem is described. The solution, which is based on the Cayley-Hamilton theorem, allows the entanglement between exponential operators to be described by an exact finite series expansion. Addressing specifically the special unitary Lie groups SU(2), SU(3), and SU(4), we derive expansion formulas for the entangled exponential operator as well as for the effective Hamiltonian describing the net evolution of the quantum system. The capability of our so-called exact effective Hamiltonian theory for analytical and numerical analysis is demonstrated by evaluation of multiple-pulse methods within liquid- and solid-state nuclear-magnetic-resonance spectroscopy. The examples include composite pulses for inversion, decoupling, and dipolar recoupling, as well as coherence-order- and spin-state-selective double- to single-quantum conversion, homonuclear dipolar decoupling, finite rf excitation for quadrupolar nuclei, heteronuclear coherence transfer, and gates for quantum computation.
The Cayley-Hamilton problem of expressing functions of matrices in terms of only their eigenvalues is well-known to simplify to finding the inverse of the confluent Vandermonde matrix. Here, we give a highly compact formula for the inverse of any matrix, and apply it to the confluent Vandermonde matrix, achieving in a single equation what has only been achieved by long iterative algorithms until now. As a prime application, we use this result to get a simple formula for explicit exponential operators in terms of only their eigenvalues, with an emphasis on application to finite discrete quantum systems with time dependence. This powerful result permits explicit solutions to all Schrödinger and von Neumann equations for time-commuting Hamiltonians, and explicit solutions to any degree of approximation in the non-time-commuting case. The same methods can be extended to general finite discrete open systems to get explicit quantum operations for time evolution using effective joint systems, and the exact solution of all finite discrete Baker-Campbell-Hausdorff formulas.
Exact unitary transformations play a central role in the analysis and simulation of many-body quantum systems, yet the conditions under which they can be carried out exactly and efficiently remain incompletely understood. We show that exact transformations arise whenever the adjoint action of a unitary's generator defines a linear map within a finite-dimensional operator space. In this regime, there exists a finite-degree polynomial that annihilates the adjoint map, rendering the Baker-Campbell-Hausdorff (BCH) expansion finite. We identify the role of Lie algebras and their modules in producing finite BCH expansions in all known cases. This perspective brings together previously disparate examples of exact transformations under a single unifying principle and clarifies how algebraic relations between generators and transformed operators determine the polynomial degree of the transformation. We illustrate this framework for previously known cases of efficient unitary transformations including unitary coupled-cluster and Pauli product generators. Using this framework, we propose a new class of Fermionic generators that can be used for efficient transformations. The result establishes sufficient algebraic conditions for when exact unitary transformations are possible and provides new strategies for reducing their computational cost in quantum simulation and constructing feasible unitary transformations.
An accurate theoretical treatment of periodically driven quantum systems is crucial for various fields in the exact sciences, for instance Nuclear Magnetic Resonance (NMR) spectroscopy. Conventionally, either average Hamiltonian theory or Floquet theory is used to predict or describe experimental outcomes, such as the time evolution or the spectra yielding the information of the sample under study. A detailed analysis of the equivalence of these two approaches with an emphasis on applications in NMR will help to improve the theoretical understanding of NMR experiments.
In this work, we identify the Floquet-Magnus expansion as essential to prove the mathematical equivalence of Floquet theory and average Hamiltonian theory. We advocate a calculation scheme which is less prone to algebraic mistakes because explicit integration is avoided. On this basis, we provide the first four orders of both theories. We further examine their applicability to some experiments in NMR. As examples, we investigate the Bloch-Siegert shift and dipolar coupled spin systems under magic-angle spinning.
Based on our analysis, we recommend the use of the Floquet-Van Vleck approach including both the effective Hamiltonian and the kick operator. The consistent separation of secular and non-secular contributions appears to be especially advantageous for numerical robustness. Its accuracy is about three times better than the one provided by average Hamiltonian theory despite their formal equivalence.
Our findings provide important insights into the theoretical background of Floquet theory and average Hamiltonian theory. This includes the extent of their algebraic and perturbative equivalence, with an emphasis on how these findings are of relevance in the analysis of solid-state NMR experiments.
Abstract The exponential of an operator or matrix is widely used in quantum theory, but it sometimes can be a challenge to evaluate. For non-commutative operators X and Y, according to the Campbell-Baker-Hausdorff-Dynkin theorem, e X+Y is not equivalent to e X e Y , but is instead given by the well-known infinite series formula. For a Lie algebra of a basis of three operators {X, Y, Z}, such that [X, Y] = κ Z for scalar κ and cyclic permutations, here it is proven that e a X+b Y is equivalent to e p Z e q X e−p Z for scalar p and q. Extensions for e a X+b Y+c Z are also provided. This method is useful for the dynamics of atomic and molecular nuclear and electronic spins in constant and oscillatory transverse magnetic and electric fields.
Quantum mechanical rotation operators are the subject of quantum mechanics, mathematics and pulsed magnetic resonance spectroscopies, namely NMR, EPR and ENDOR. They are also necessary for spin based quantum information systems. The rotation operators of spin 1/2 are well known and can be found in related textbooks. But rotation operators of other spins greater than 1/2 can be found numerically by evaluating the series expansions of exponential operator obtained from Schrödinger equation, or by evaluating Wigner-d formula or by evaluating recently established expressions in polynomial forms discussed in the text. In this work, explicit symbolic expressions of x, y and z components of rotation operators for spins 1 to 2 are worked out by evaluating series expansion of exponential operator for each element of operators and utilizing linear curve fitting process. The procedures gave out exact expressions of each element of the rotation operators. The operators of spins greater than 2 are under study and will be published in a separate paper.