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Coupled-cluster (CC) theory and Green's function many-body perturbation theory (MBPT) have long evolved as distinct yet complementary frameworks for describing electronic correlation. While CC methods employ exponential wavefunction…
The quantum mechanical time-evolution is studied for a particle under the influence of an explicitly time-dependent rotating potential. We discuss the existence of the propagator and we show that in the limit of rapid rotation it converges…
We develop continuous time Markov chain (CTMC) approximation of one-dimensional diffusions with a lower sticky boundary. Approximate solutions to the action of the Feynman-Kac operator associated with a sticky diffusion and first passage…
We study the time evolution of a density matrix in a quantum mechanical system described by an ergodic magnetic Schr\"odinger operator with singular magnetic and electric potentials, the electric field being introduced adiabatically. We…
In this paper, we present two Hamiltonian simulation algorithms for multiscale linear transport equations, combining the Schr\"odingerization method [S. Jin, N. Liu and Y. Yu, Phys. Rev. Lett, 133 (2024), 230602][S. Jin, N. Liu and Y. Yu,…
In quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schr\"odinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze the tailored…
The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
For electromagnetic transient (EMT) simulation of a power system, a state-space-based approach needs to solve state-space EMT equations by using numerical integration methods, e.g., the Euler method, Runge-Kutta methods, and…
We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in previous work [Babbush et al., New…
Time-resolved electron transport in nano-devices is described by means of a time-nonlocal quantum master equation for the reduced density operator. Our formulation allows for arbitrary time dependences of any device or contact parameter.…
Many problems in science and engineering require an efficient numerical approximation of integrals or solutions to differential equations. For systems with rapidly changing dynamics, an equidistant discretization is often inadvisable as it…
We present the theoretical framework, implementation, and benchmark results for a reduced-cost relativistic equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method based on state-specific frozen natural spinors (SS-FNS). In…
The Non-Markovian Stochastic Schrodinger Equation (NMSSE) offers a promising approach for open quantum simulations, especially in large systems, owing to its low scaling complexity and suitability for parallel computing. However, its…
We propose a second order exponential scheme suitable for two-component coupled systems of stiff evolutionary advection--diffusion--reaction equations in two and three space dimensions. It is based on a directional splitting of the involved…
The estimation of weather forecast uncertainty with ensemble systems requires a careful selection of perturbations to establish a reliable sampling of the error growth potential in the phase space of the model. Usually, the singular vectors…
A numerical method for solving Schrodinger's equation based upon a Baker-Campbell-Hausdorff (BCH) expansion of the time evolution operator is presented herein. The technique manifestly preserves wavefunction norm, and it can be applied to…
The goal of this paper is to provide an analysis of the ``toolkit'' method used in the numerical approximation of the time-dependent Schr\"odinger equation. The ``toolkit'' method is based on precomputation of elementary propagators and was…
Describing time-dependent many-body systems where correlation effects play an important role remains a major theoretical challenge. In this paper we develop a time-dependent many-body theory that is based on the two-particle reduced density…
The exact propagators of two one-dimensional systems with time-dependent external fields are presented by following the path-integral method. It is shown that the Bloch acceleration theorem can be generalized to the impulse-momentum theorem…