相关论文: An Efficient On-the-Fly Nonadiabatic Coupling Fram…

Accurate estimation of the contribution from dispersion interactions to the total energy is important for many molecular systems and low-dimensional solids. In this work we demonstrate how the recently developed linear-scaling many-body…

We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…

This work aims to improve fuel chamber injectors' performance in turbofan engines, thus implying improved performance and reduction of pollutants. This requires the development of models that allow real-time prediction and improvement of…

We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping…

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 an approach for eliminating the gauge freedom for derivative couplings in nonadiabatic dynamics in the presence of geometric phase effects. This approach relies on a bottom-up construction of a parametric quantum Hamiltonian in…

Quark and gluon jets provide one of the best ways to probe the matter produced in ultrarelativistic high-energy collisions, from cold nuclear matter to hot quark-gluon plasma. In this work, we propose a unified framework for efficient…

Error correction is essential for modern computing systems, enabling information to be processed accurately even in the presence of noise. Here, we demonstrate a new approach which exploits an error correcting phase that emerges in a system…

Semiconductor quantum dots operated dynamically are the basis of many quantum technologies such as quantum sensors and computers. Hence, modelling their electrical properties at microwave frequencies becomes essential to simulate their…

We develop a trajectory-based approach for excited-state molecular dynamics simulations of systems subject to an external periodic drive. We combine the exact-factorization formalism, allowing to treat electron-nuclear systems in…

Atmospheric escape is crucial to understand the evolution of planets in and out of the Solar system and to interpret atmospheric observations. While hydrodynamic escape simulations have been actively developed incorporating detailed…

We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…

Despite their high accuracy, standard coupled cluster models cannot be used for nonadiabatic molecular dynamics simulations because they yield unphysical complex excitation energies at conical intersections between same-symmetry excited…

Poor scaling of dynamics simulations with number of dimensions is currently a major limiting factor in the simulation of photochemical processes. In this work, we investigate ways to reduce the dimensionality of many-atom systems with a…

Neural network-based molecular dynamics (NNMD) simulations incorporating long-range electrostatic interactions have significantly extended the applicability to heterogeneous and ionic systems, enabling effective modeling critical physical…

The anomalous dynamical evolution and the crossing of nonadiabatic energy levels are investigated for exactly solvable time-dependent quantum systems through a reverse-engineering scheme. By exploiting a typical driven model, we elucidate…

Approximations of the non-additive non-interacting kinetic energy (NAKE) as an explicit functional of the density are the basis of several electronic structure methods that provide improved computational efficiency over standard Kohn-Sham…

Universal speeded-up adiabatic geometric quantum computation~(SAGQC) is studied in $\Lambda$-type three-level system with different coupling cases, i.e., time-dependent detuning, large detuning and one-photon resonance couplings,…

Structure and reaction studies with a method of antisymmetrized molecular dynamics (AMD) were reviewed. Applications of time-independent and time-dependent versions of the AMD were described. In applications of time-independent AMD to…

We present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is…