相关论文: Exact quantum dynamics background of dispersion in…

Graphite, as a well-known carbon-based solid, is a paradigmatic example of the so-called van der Waals layered materials, which display a large anisotropy in their physical properties. Here we study quantum effects in structural and elastic…

In this work, we study structural and vibrational properties of multilayer graphene using density-functional theory (DFT) with van der Waals (vdW) functionals. Initially, we analyze how different vdW functionals compare by evaluating the…

We introduce a framework that allows for the exact analytic treatment of quantum dynamics subject to coherent noise. The noise is modeled via unitary evolution under a Hamiltonian drawn from a random-matrix ensemble for arbitrary…

A detailed analysis of (sub-)millimeter-wave spectra of the vibrational ground state ($\upsilon=0$) combined with the energetically lowest excited vibrational state ($\upsilon_{24}=1$; aldehyde torsion) of gauche-propanal (g-C$_2$H$_5$CHO)…

We present a comprehensive methodology to enable addition of van der Waals (vdW) corrections to machine learning (ML) atomistic force fields. Using a Gaussian approximation potential (GAP) [Bart\'ok et al., Phys. Rev. Lett. 104, 136403…

Direct simulation results for stationary gas transport through pure silica zeolite membranes (MFI, LTA and DDR types) are presented using a hybrid, non-equilibrium molecular dynamics simulation methodology introduced recently. The…

Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…

Breakthroughs in two-dimensional van der Waals heterostructures have revealed that twisting creates a moir\'e pattern that quenches the kinetic energy of electrons, allowing for exotic many-body states. We show that cold-atomic, trapped…

In order to study the structure of excited states we perform a variational calculation after spin parity projection (VAP) within the framework of Antisymmetrized Molecular Dynamics (AMD). The framework is proven to be a new powerful…

An accurate model of a vertical pillar quantum dot is described. The full three dimensional structure of the device containing the dot is taken into account and this leads to an effective two dimensional model in which electrons move in the…

Contact-based vibrations play a critical role in the dynamics of granular materials. Significant insights into vibrational granular dynamics have been obtained with reduced-dimensional systems containing macroscale particles. We study…

Variational (Rayleigh-Ritz) methods are applied to local quantum field theory. For scalar theories the wave functional is parametrized in the form of a superposition of Gaussians and the expectation value of the Hamiltonian is expressed in…

Vibrational states of the formic acid molecule are converged using the GENIUSH-Smolyak approach and the potential energy surface taken from [D. Tew and W. Mizukami, J. Phys. Chem. A 120, 9815 (2016)]. The quantum nuclear motion is described…

A holographic description of chiral symmetry breaking in the pattern of QCD is reviewed. D7 brane probes are used to include quark fields in a simple non-supersymmetric deformation of the AdS/CFT Correspondence. The axial symmetry breaking…

A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…

We present a combination of theoretical calculations and experiments for the low-lying vibrational excitations of H and D atoms adsorbed on the Pt(111) surface. The vibrational band states are calculated based on the full three-dimensional…

We propose a method to incorporate the coupling between shape and pairing collective degrees of freedom in the framework of the interacting boson model (IBM), based on the nuclear density functional theory. To account for pairing…

The vibrational excitations of ozone, including both bending and stretching vibrations, are studied in the framework of a symmetry-adapted algebraic approach. This method is based on the isomorphism between the U(2) algebra and the…

The static and dynamic properties of the alkaline-earth atoms in their metastable state are computed in a configuration interaction approach with a semi-empirical model potential for the core. Among the properties determined are the scalar…

We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…