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In this work we present a coupled-cluster theory for the propagation of multireference electronic systems initiating at general quantum mechanical states. Our formalism is based on the infinitesimal analysis of modified cluster operators,…
We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations of multielectron…
This paper introduces a novel method for approximating the dynamics of a large autonomous system projected onto a fixed subspace. The core contribution is a novel recursive algorithm to construct an effective time-dependent generator that…
A time-dependent equation of motion coupled cluster singles and doubles (TD-EOM-CCSD) method is implemented, which uses a reduced basis calculated with the asymmetric band Lanczos algorithm. The approach is used to study weak-field…
A detailed exposition of highly efficient and accurate method for the propagation of the time-dependent Schr\"odinger equation is presented. The method is readily generalized to solve an arbitrary set of ODE's. The propagation is based on a…
In this and subsequent paper arXiv:1011.5185 we develop a recursive approach for calculating the short-time expansion of the propagator for a general quantum system in a time-dependent potential to orders that have not yet been accessible…
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It…
We present the construction of an exponentially accurate time-dependent Born-Oppenheimer approximation for molecular quantum mechanics. We study molecular systems whose electron masses are held fixed and whose nuclear masses are…
The computation of the Schr\"odinger equation featuring time-dependent potentials is of great importance in quantum control of atomic and molecular processes. These applications often involve highly oscillatory potentials and require…
We review and further develop the recently introduced numerical approach for scattering calculations based on a so called pseudo-time Schroedinger equation, which is in turn a modification of the damped Chebyshev polynomial expansion…
We present a practical algorithm to approximate the exponential of skew-Hermitian matrices up to round-off error based on an efficient computation of Chebyshev polynomials of matrices and the corresponding error analysis. It is based on…
In this paper, we analyze the properties of the recently proposed real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green's function approach [J. Chem. Phys. 2020, 152, 174113]. We specifically focus on identifying the…
We review different tensor network approaches to study the spreading of operators in generic nonintegrable quantum systems. As a common ground to all methods, we quantify this spreading by means of the Frobenius norm of the commutator of a…
Based on the generation function of Laguerre polynomials, We proposed a new Laguerre polynomial expansion scheme in the calculation of evolution of time dependent Schr\"odinger equation. Theoretical analysis and numerical test show that the…
A propagation method for time-dependent Schr\"odinger equations with an explicitly time-dependent Hamiltonian is developed where time ordering is achieved iteratively. The explicit time-dependence of the time-dependent Schr\"odinger…
We examine several numerical techniques for the calculation of the dynamics of quantum systems. In particular, we single out an iterative method which is based on expanding the time evolution operator into a finite series of Chebyshev…
We study low-rank tensor methods for the numerical solution of Schr\"odinger's equation with time-independent and explicitly time-dependent Hamiltonians, motivated by large-scale simulations of many-body quantum systems and quantum…
The method proposed by Inomata and his collaborators allows us to transform a damped Caldiroli-Kanai oscillator with time-dependent frequency to one with constant frequency and no friction by redefining the time variable, obtained by…
We present a method for describing the time evolution of many-body controlled quantum systems using matrix product operators (MPOs). Existing techniques for solving the time-dependent Schr\"odinger equation (TDSE) with an MPO Hamiltonian…
Suitable discretizations through tensor product formulas of popular multidimensional operators (diffusion or diffusion--advection, for instance) lead to matrices with $d$-dimensional Kronecker sum structure. For evolutionary Partial…