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Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
Generalized master equations valid for the third order response of an optically driven multi-level electronic system are derived within Zwanzig projection formalism. Each of three time intervals of the response function is found to require…
A unified semiclassical time propagator is used to calculate the semiclassical time-correlation function in three cartesian dimensions for a particle moving in an attractive Coulomb potential. It is demonstrated that under these conditions…
Shor's algorithm for integer factorization offers an exponential speedup over classical methods but remains impractical on Noisy Intermediate Scale Quantum (NISQ) hardware due to the need for many coherent qubits and very deep circuits.…
Nonclassicality cannot be a single-observable property since the statistics of any quantum observable is compatible with classical physics. We develop a general procedure to reveal nonclassical behavior from the joint measurement of…
Co-oriented contact manifolds quite generally describe classical dynamical systems. Quantization is achieved by suitably associating a Schr\"odinger equation to every path in the contact manifold. We quantize the standard contact seven…
A generalized dynamics is postulated in a product space ${\cal R}^{3}\times {\cal S}^{1}$ with ${\cal R}^3$ representing the configuration space of a one particle system to which is attached the U(1) fibre bundle represented by the manifold…
Semiclassical techniques have proven to be a very powerful method to extract physical effects from different quantum theories. Therefore, it is expected that in the near future they will play a very prominent role in the context of quantum…
The contribution of different modes of the Coulomb field to decoherence and to the dynamical breakdown of the time reversal invariance is calculated in the one-loop approximation for non-relativistic electron gas. The dominant contribution…
The evaluation of collective modes is fundamental in the analysis of molecular dynamics simulations. Several methods are available to extract that information, i.e normal mode analysis, principal component and spectral analysis of…
The ultrafast nonlinear optical response of molecular ensembles is fundamentally altered under strong light-matter coupling. To rigorously isolate the genuine many-body contributions, an exact time-domain field-subtraction protocol is…
We theoretically study electro-optic light modulation based on the quantum model where the linear electro-optic effect and the externally applied microwave field result in the interaction between optical cavity modes. The model assumes that…
This article advocates factorized and hybrid dimensional decompositions (FDD/HDD), as alternatives to analysis-of-variance dimensional decomposition (ADD), for second-moment statistical analysis of multivariate functions. New formulae…
Simultaneous measurement of several noncommuting observables is modeled by using semigroups of completely positive maps on an algebra with a non-trivial center. The resulting piecewise-deterministic dynamics leads to chaos and to nonlinear…
The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at…
We systematically apply semisimplification functors in modular representation theory. Motivated by the Duflo--Serganova functor in Lie superalgebras, we construct various functors of interest. In the setting of finite groups, we refine the…
We formulate a general, arbitrary-order stochastic response formalism within the Full Configuration Interaction Quantum Monte Carlo framework. This modified stochastic dynamic allows for the exact response properties of correlated…
We present a general and efficient approach to compute phase-resolved multidimensional spectra of anharmonic molecular polaritons, based on a semiclassical evolution of the molecular Hamiltonian and cavity field in the large-$\mathcal{N}$…
The calculation of quantum canonical time correlation functions is considered in this paper. Transport properties, such as diffusion and reaction rate coefficients, can be determined from time integrals of these correlation functions.…
A real-space representation of the current response of many-electron systems with possible applications to x-ray nonlinear spectroscopy and magnetic susceptibilities is developed. Closed expressions for the linear, quadratic and third-order…