Related papers: Approximate Exponential Integrators for Time-Depen…
This work introduces a unified emulation framework for studying continuum physics in finite quantum systems. Using a reduced basis method, we construct powerful emulators for the inhomogeneous Schr\"{o}dinger equation that operate in a…
Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…
We present a program to simulate the dynamics of a wave packet interacting with a time-dependent potential. The time-dependent Schr\"odinger equation is solved on a one-, two-, or three-dimensional spatial grid using the split operator…
By using stochastic ensembles of walkers in physical and in one-body Hilbert spaces the recently proposed time-dependent quantum Monte Carlo (TDQMC) method offers the unique capability to calculate one-body density matrices at fully…
The time-convolutionless master equation provides a general framework to model non-Markovian dynamics of an open quantum system with a time-local generator. A diagrammatic representation is developed and proven for the perturbative…
Real-time propagation methods for chemistry and physics are invariably formulated using variational techniques. The time-dependent bivariational principle (TD-BIVP) is known to be the proper framework for coupled-cluster type methods, and…
The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles approximation (EOM-CCSD) on positions and widths of electronic resonances is investigated. To establish a method that accomplishes…
We increase the efficiency of a recently proposed time integration scheme for time dependent quantum transport by using the Lanczos method for time evolution. We illustrate our modified scheme in terms of a simple one dimensional model. Our…
We present a detailed discussion of our novel diagrammatic coupled cluster Monte Carlo (diagCCMC) [Scott et al. J. Phys. Chem. Lett. 2019, 10, 925]. The diagCCMC algorithm performs an imaginary-time propagation of the similarity-transformed…
The accurate description of doubly-excited states using conventional electronic structure methods is remarkably challenging, primarily because such excited states require the inclusion of doubly or higher excited configurations or the…
We obtain an exact solution of the time-dependent Schroedinger equation for a two-electron system confined to a plane by an isotropic parabolic potential whose curvature is periodically modulated in time. From this solution we compute the…
Exponential time differencing methods is a power tool for high-performance numerical simulation of computationally challenging problems in condensed matter physics, fluid dynamics, chemical and biological physics, where mathematical models…
Exact solutions of the time-dependent Schrodinger equation for a quantum oscillator subject to periodical frequency delta-kicks are obtained. We show that the oscillator occurs in the squeezed state and calculate the corresponding squeezing…
Quantum confinement is studied by numerically solving time-dependent Schr\"odinger equation. An imaginary-time evolution technique is employed in conjunction with the minimization of an expectation value, to reach the global minimum.…
This paper presents an analytical treatment of the path integral formalism for time-dependent quantum systems within the framework of Wigner-Dunkl mechanics, emphasizing systems with varying masses and time-dependent potentials. By…
We present quantum algorithms for simulating the dynamics of a broad class of classical oscillator systems containing $2^n$ coupled oscillators (Eg: $2^n$ masses coupled by springs), including those with time-dependent forces, time-varying…
Maxwell's equations are cast in the form of the Schr\"{o}dinger equation. The Lanczos propagation method is used in combination with the fast Fourier pseudospectral method to solve the initial value problem. As a result, a time-domain,…
This paper develops a new class of exponential-type integrators where all the matrix exponentiations are performed in a single Krylov space of low dimension. The new family, called Lightly Implicit Krylov-Exponential (LIKE), is well suited…
In this paper, we present a new space-time Petrov-Galerkin-like method. This method utilizes a mixed formulation of Tensor Train (TT) and Quantized Tensor Train (QTT), designed for the spectral element discretization (Q1-SEM) of the…