Related papers: A multi-state mapping approach to surface hopping
Electronic energy transfer in the condensed phase, such as that occurring in photosynthetic complexes, frequently occurs in regimes where the energy scales of the system and environment are similar. This situation provides a challenge to…
We explore the principles of many-body Hamiltonian complexity reduction via downfolding on an effective low-dimensional representation. We present a unique measure of fidelity between the effective (reduced-rank) description and the full…
The ground state energy of a many-electron system can be approximated by an variational approach in which the total energy of the system is minimized with respect to one and two-body reduced density matrices (RDM) instead of many-electron…
We propose a universal transformation from a many-boson state to a corresponding many-fermion state in the lowest Landau level approximation of rotating many-body systems, inspired by the Laughlin wave function and by the Jain…
The prediction of electronic structure for strongly correlated molecules represents a promising application for near-term quantum computers. Significant attention has been paid to ground state wavefunctions, but excited states of molecules…
While surface-hopping has emerged as a powerful method to simulate non-adiabatic dynamics in large molecules, the ad hoc nature of the necessary velocity adjustments and decoherence corrections in the algorithm somewhat reduces its…
In this work, a versatile mathematical framework for multi-state probabilistic modeling of Resistive Switching (RS) devices is proposed for the first time. The mathematical formulation of memristor and Markov jump processes are combined…
We present a simple and stable numerical method to approximate the ground state of a quantum many-body system by multiple determinant states. This method searches these determinant states one by one according to the matching pursuit…
We apply the Hulth\`en-Kohn method suggested by V. D. Efros [Phys. Rev. C 99, 034620 (2019)] for calculating various observables in the continuum and discrete spectrum using two-body interactions in single- and coupled-channel systems. This…
The quantum-classical Liouville equation offers a rigorous approach to nonadiabatic quantum dynamics based on surface hopping type trajectories. However, in practice the applicability of this approach has been limited to short times owing…
We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrate that working with a correct phase-space electronic…
We consider continuous time Markovian processes where populations of individual agents interact stochastically according to kinetic rules. Despite the increasing prominence of such models in fields ranging from biology to smart cities,…
There exist several methods for simulating biological and physical systems as represented by chemical reaction networks. Systems with low numbers of particles are frequently modelled as discrete-state Markov jump processes and are typically…
State machine formalisms equipped with hierarchy and parallelism allow to compactly model complex system behaviours. Such models can then be transformed into executable code or inputs for model-based testing and verification techniques.…
Quantum computing offers potential solutions for finding ground states in condensed-matter physics and chemistry. However, achieving effective ground state preparation is also computationally hard for arbitrary Hamiltonians. It is necessary…
In the context of state-space models, skeleton-based smoothing algorithms rely on a backward sampling step which by default has a $\mathcal O(N^2)$ complexity (where $N$ is the number of particles). Existing improvements in the literature…
Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first principles electronic structure techniques, such simulations can be carried out in a practical manner using…
This paper employs a fully adaptive and semi-adaptive frequency sweep algorithm using the Loewner matrix-based state model for the electromagnetic simulation. The proposed algorithms use two Loewner matrix models with different or the same…
This paper provides a general and abstract approach to approximate ergodic regimes of Markov and Feller processes. More precisely, we show that the recursive algorithm presented in Lamberton & Pages (2002) and based on simulation algorithms…
A Markov decision process-based state switching is devised, implemented, and analyzed for proximity operations of various autonomous vehicles. The framework contains a pose estimator along with a multi-state guidance algorithm. The unified…