相关论文: Exact-Factorization-Based Surface-Hopping for Mult…

Trajectory surface hopping (TSH) is one of the most widely used quantum-classical algorithms for nonadiabatic molecular dynamics. Despite its empirical effectiveness and popularity, a rigorous derivation of TSH as the classical limit of a…

We present a highly efficient method to directly simulate the photodissociation followed by Coulomb explosion of methyl iodide. In order to achieve statistical reliability, more than 40,000 trajectories are calculated on accurate potential…

We study universal spatial features of certain non-equilibrium steady states corresponding to flows of strongly correlated fluids over obstacles. This allows us to predict universal spatial features of far-from-equilibrium systems, which in…

We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…

We study pure phase damping of two qubits due to fluctuating fields. As frequently employed, decoherence is thus described in terms of random unitary (RU) dynamics, i.e., a convex mixture of unitary transformations. Based on a separation of…

The exactly solvable quantum many-particle model with harmonic one- and two-particle interaction terms is extended to include time-dependency. We show that when the external trap potential and finite-range interparticle interaction have a…

Accurate modeling of surface catalytic processes often requires methods capable of describing strong correlation, charge transfer, and multiple closely lying electronic states. While density functional theory remains widely used, its…

In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of the electronic states: besides position and momentum, each…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

The theory of the preroughening transition of an unreconstructed surface, and the ensuing disordered flat (DOF) phase, is formulated in terms of interacting steps. Finite terraces play a crucial role in the formulation. We start by mapping…

We introduce an algorithm for sampling many-body quantum states in Fock space. The algorithm efficiently samples states with probability approximately proportional to an arbitrary function of the second-quantized Hamiltonian matrix element…

A 2D square, two-bands, strongly correlated and non-integrable system is analysed exactly in the presence of many-body spin-orbit interactions via the method of Positive Semidefinite Operators. The deduced exact ground states in the high…

The Jaynes-Cummings model (JCM), one of the paradigms of quantum electrodynamics, was introduced to describe interaction between light and a fictitious two-level atom. Recently it was suggested that the JCM Hamiltonian can be invoked to…

This paper introduces factored conditional filters, new filtering algorithms for simultaneously tracking states and estimating parameters in high-dimensional state spaces. The conditional nature of the algorithms is used to estimate…

A procedure for demonstrating quantum coherence and measuring decoherence times between different fluxoid states of a SQUID by using ``adiabatic inversion'' is discussed. One fluxoid state is smoothly transferred into the other, like a spin…

We develop a linear vibronic coupling (LVC) model for polyenes described by the extended Hubbard-Peierls Hamiltonian. This model is applied to trans-hexatriene to benchmark quantum-classical dynamics methods against fully quantum…

Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…

Simulating physical problems involving multi-time scale coupling is challenging due to the need of solving these multi-time scale processes simultaneously. In response to this challenge, this paper proposed an explicit multi-time step…

We investigate the performance and accuracy of digital quantum algorithms for the study of static and dynamic properties of the fermionic Hubbard model at half-filling with next-nearest neighbour hopping terms. We provide quantum circuits…

We implement a multi-orbital cluster dynamical mean-field theory (DMFT), by improving a sample-update algorithm in the continuous-time quantum Monte Carlo method based on the interaction expansion. The proposed sampling scheme for the…