相关论文: Representing Molecular Ground and Excited Vibratio…

The main motivation for this work is the exploration of rotational-vibrational states corresponding to electronic excitations in a pre-Born-Oppenheimer quantum theory of molecules. These states are often embedded in the continuum of the…

Atomic forces are calculated for first-row monohydrides and carbon monoxide within electronic quantum Monte Carlo (QMC). Accurate and efficient forces are achieved by using an improved method for moving variational parameters in variational…

We present a nucleus-dependent valence-space approach for calculating ground and excited states of nuclei, which generalizes the shell-model in-medium similarity renormalization group to an ensemble reference with fractionally filled…

A numerical simulation of vibrational excitation of molecules was devised, and used to excite computational models of common molecules into a prescribed, pure, normal vibration mode in the ground electronic state, with varying, controlable…

A determination of the excited energy eigenstates of the nucleon, $s=c{1}{2}$, $I={1}{2}$, $N^{\pm}$, is presented in full QCD using 2+1 flavor PACS-CS gauge configurations. The correlation-matrix method is used and is built using standard…

The variational Monte Carlo method is used to evaluate the ground-state energy of the confined hydrogen molecule, H_2. Accordingly, we considered the case of hydrogen molecule confined by a hard prolate spheroidal cavity when the nuclear…

We propose a method for microscopic calculations of nuclear ground-state properties in the framework of density functional theory. We discuss how the density functional is equivalent to the effective action for the density, thereby…

Accurate vibrational spectra are essential for understanding how molecules behave, yet their computation remains challenging and benchmark data to reliably compare different methods are sparse. Here, we present high-accuracy eigenstate…

We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic and spectroscopic applications. The method involves solving…

We utilize the Shell Model Monte Carlo (SMMC) method to study the structure of rare earth nuclei. This work demonstrates the first systematic ``full oscillator shell plus intruder'' calculations in such heavy nuclei. Exact solutions of a…

The microscopic description of collectivity in heavy nuclei in the framework of the configuration-interaction shell model has been a major challenge. The size of the model space required for the description of heavy nuclei prohibits the use…

Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in…

Multi-molecular excited states accompanied by an intra- and inter-molecular geometric relaxation are commonly encountered in optical and electrooptical studies and applications of organic semiconductors as, for example excimers or charge…

A particle-number reprojection method is applied in the framework of the shell model Monte Carlo approach to calculate level densities for a family of nuclei using Monte Carlo sampling for a single nucleus. In particular we can also…

We apply to the nucleon-nucleus inelastic process a fully coherent microscopic multiple scattering approach. Our study addresses the complexities inherent in characterizing inelastic scattering events, offering a comprehensive theoretical…

Calculating microscopic optical potentials for elastic nucleon-nucleus scattering has already led to large body of work in the past. For folding first-order calculations the nucleon-nucleon (NN) interaction and the one-body density of the…

We study theoretically and experimentally the electronic relaxation of NO2 molecules excited by absorption of one ~400 nm pump photon. Semi-classical simulations based on trajectory surface hopping calculations are performed. They predict…

Full-dimensional (12D) vibrational states of the methanol molecule (CH$_3$OH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bowman (2013). All vibrational energies are converged better…

A new method to calculate level densities for non-interacting Fermions within the constant-spacing model with a finite number of states is developed. We show that asymptotically (for large numbers of particles or holes) the densities have…

We employ the VQCD model, a holographic approach that dynamically simulates essential QCD characteristics, including linear mass spectra, confinement, asymptotic freedom, and magnetic charge screening, while incorporating quark flavor…