相关论文: On-the-fly ab initio semiclassical evaluation of t…

To investigate a system coupled to a harmonic oscillator bath, we propose a new approach based on a phonon number representation of the bath. Compared to the method of the hierarchical equations of motion, the new approach is…

Ab initio instanton rate theory is a computational method for rigorously including tunnelling effects into calculations of chemical reaction rates based on a potential-energy surface computed on the fly from electronic-structure theory.…

We present an alternative "encapsulated" formulation of the Selective Frequency Damping method for finding unstable equilibria of dynamical systems, which is particularly useful when analysing the stability of fluid flows. The formulation…

We present a novel approach to calculate molecular IR spectra based on semiclassical molecular dynamics. The main advance from a previous semiclassical method [M. Micciarelli, R. Conte, J. Suarez, M. Ceotto J. Chem. Phys. 149, 064115…

Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…

The quantum simulation of real molecules and materials is one of the most highly anticipated applications of quantum computing. Algorithms for simulating electronic structure using a first-quantized plane wave representation are especially…

We study the computational phase transition in a multi-frequency group synchronization problem, where pairwise relative measurements of group elements are observed across multiple frequency channels and corrupted by Gaussian noise. Using…

By revisiting the path-integral formulation of the Hubbard model, we propose a theoretical approach based on a semiclassical approximation employing an unconventional coherent-state representation. Within this framework, a subset of the…

Spectroscopy is one of the most accurate probes of the molecular world. However, predicting molecular spectra accurately is computationally difficult because of the presence of entanglement between electronic and nuclear degrees of freedom.…

Classical phasor analysis is fundamentally limited to sinusoidal single-frequency conditions, which poses challenges when working in the presence of harmonics. Furthermore, the conventional solution, which consists of decomposing signals…

A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…

We introduce a new numerical method for solving time-harmonic acoustic scattering problems. The main focus is on plane waves scattered by smoothly varying material inhomogeneities. The proposed method works for any frequency $\omega$, but…

We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…

We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene and fulvene. We attempt to provide benchmarks of the SQC…

Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…

Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a variety of methods that can capture all aspects, from…

Informed by LES data and resolvent analysis of the mean flow, we examine the structure of turbulence in jets in the subsonic, transonic, and supersonic regimes. Spectral (frequency-space) proper orthogonal decomposition is used to extract…

We present a semiclassical perturbation method for the description of atomic diffraction by a weakly modulated potential. It proceeds in a way similar to the treatment of light diffraction by a thin phase grating, and consists in…

Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…

The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread…