相关论文: A Correlation Method for Deriving UA Intra-Molecul…

By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…

We review a family of local algorithms that permit the simulation of charged particles with purely local dynamics. Molecular dynamics formulations lead to discretizations similar to those of ``particle in cell'' methods in plasma physics.…

We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…

The collective pairing hamiltonian is obtained in the framework of the generator coordinate method in the gaussian overlap approximation with a slightly modified BCS function used as a generator function. The collective variable alpha,…

Quantum field simulators provide unique opportunities for investigating the dynamics of quantum fields through tabletop experiments. A primary drawback of standard encoding schemes is their rigidity: altering the theory, its coupling…

In truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-state energies can occur. This is due to the non-Hermitian nature of the similarity transformed Hamiltonian matrix in combination with CC…

Quantum chemical simulations can be greatly accelerated by constructing machine learning potentials, which is often done using active learning (AL). The usefulness of the constructed potentials is often limited by the high effort required…

The Coulomb potential produced by an ultrarelativistic particle (such as a heavy ion) in uniform motion is shown in the appropriate gauge to factorize into a longitudinal Dirac delta function of (z - t) times the simple two dimensional…

We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…

A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…

We employ the Unitary Correlation Operator Method (UCOM) to construct correlated, low-momentum matrix elements of realistic nucleon-nucleon interactions. The dominant short-range central and tensor correlations induced by the interaction…

The interplay of the effects of geometry and collective motion on d-$\alpha$ correlation functions is investigated for central Xe+Au collisions at E/A=50 MeV. The data cannot be explained without collective motion, which could be partly…

In recent years, many types of machine learning potentials (MLPs) have been introduced, which are able to represent high-dimensional potential-energy surfaces (PES) with close to first-principles accuracy. Most current MLPs rely on atomic…

The time-dependent pair correlation functions for a degenerate ideal quantum gas of charged particles in a uniform magnetic field are studied on the basis of equilibrium statistics. In particular, the influence of a flat hard wall on the…

We calculate the conductance of atomic chains as a function of their length. Using the Density Matrix Renormalization Group algorithm for a many-body model which takes into account electron-electron interactions and the shape of the…

We apply the Lewis-Riesenfeld invariant method for the harmonic oscillator with time dependent mass and frequency to the modes of a charged scalar field that propagates in a curved, homogeneous and isotropic spacetime. We recover the…

We quantify the effect of gauge bosons from a weakly coupled lepton flavor dependent $U(1)'$ interaction on the matter background in the evolution of solar, atmospheric, reactor and long-baseline accelerator neutrinos in the global analysis…

Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-energy electrons, is difficult to model with standard quantum-chemical methods because the involved anions are not bound but subject to autodetachment.…

Correlation functions measured as a function of $\Delta \eta, \Delta \phi$ have emerged as a powerful tool to study the dynamics of particle production in nuclear collisions at high energy. They are however subject, like any other…

We present a formalism for investigating the interaction between pmode oscillations and convection by analyzing realistic, three-dimensional simulations of the near-surface layers of the solar convection zone. By choosing suitable…