相关论文: Analytical Nuclear Gradients for the Multiconfigur…
Modern applications of atomic physics, including the determination of frequency standards, and the analysis of astrophysical spectra, require prediction of atomic properties with exquisite accuracy. For complex atomic systems,…
A quantum-field approach for describing many-particle Fermi systems at finite temperatures and with spontaneously broken symmetry has been proposed. A generalized model of self-consistent field (SCF), which allows one to describe the states…
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…
We present a dynamical and dissipative lattice model, designed to mimic nuclear multifragmentation. Monte-Carlo simulations with this model show clear signature of critical behaviour and reproduce experimentally observed correlations. In…
We develop a micromorphic-based approach for finite element stabilization of reaction-convection-diffusion equations, by gradient enhancement of the field of interest via introducing an auxiliary variable. The well-posedness of the…
Quantum variational algorithms (QVAs) are increasingly potent tools for simulating quantum many-body systems on noisy intermediate-scale quantum (NISQ) devices. This work examines the application of the Variational Quantum Eigensolver (VQE)…
Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange-correlation functionals. If the exact weak-interaction expansion from second-order…
The level density is among the most important statistical nuclear properties. It appears in Fermi's golden rule for transition rates and is an important input to the Hauser-Feshbach theory of compound nucleus reactions. We discuss empirical…
We present Q-AMOEBA (CF), an enhanced version of the Q-AMOEBA polarizable model that integrates a geometry-dependent charge flux (CF) term while designed for an explicit treatment of nuclear quantum effects (NQE). The inclusion of CF…
Interconnection studies require solving numerous instances of the AC load or power flow (AC PF) problem to simulate diverse scenarios as power systems navigate the ongoing energy transition. To expedite such studies, this work leverages…
We employ constrained path Auxiliary Field Quantum Monte Carlo (AFQMC) in the pursuit of studying physical nuclear systems using a lattice formalism. Since AFQMC has been widely used in the study of condensed-matter systems such as the…
Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using quantum…
Machine learning has the potential to revolutionize the field of molecular simulation through the development of efficient and accurate models of interatomic interactions. In particular, neural network models can describe interactions at…
An analytic gradient approach for the computation of derivatives of parity-violating (PV) potentials with respect to displacements of the nuclei in chiral molecules is described and implemented within a quasirelativistic mean-field…
We introduce a novel approach for calibrating uncertainty quantification (UQ) tailored for multi-modal large language models (LLMs). Existing state-of-the-art UQ methods rely on consistency among multiple responses generated by the LLM on…
In this thesis we deal with different aspects of quantum field theory, particularly in non-perturbative but also perturbative regimes, applied to the intellectual construction that is the Standard Model for Particle Physics (SM), but also…
In this contribution we investigate the application of phase-field fracture models on non-linear multiscale computational homogenization schemes. In particular, we introduce different phase-fields on a two-scale problem and develop a…
Dendritic growth, and the formation of material microstructure in general, necessarily involves a wide range of length scales from the atomic up to sample dimensions. The phase field approach of Langer, enhanced by optimal asymptotic…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further…