Path integral Monte Carlo in a discrete variable representation with Gibbs sampling: Dipolar planar rotor chain.

In this work, we propose a path integral Monte Carlo approach based on discretized continuous degrees of freedom and rejection-free Gibbs sampling. The ground state properties of a chain of planar rotors with dipole-dipole interactions are used to illustrate the approach. Energetic and structural properties are computed and compared to exact diagonalization and numerical matrix multiplication for N ≤ 3 to assess the systematic Trotter factorization error convergence.

Ground states of planar dipolar rotor chains with recurrent neural networks.

In this contribution, we employ a recurrent neural network (RNN) architecture in a variational optimization to obtain the ground state of linear chains of planar, dipolar rotors. We test different local basis sets and discuss their impact on the sign structure of the many-body ground state wavefunction. It is demonstrated that the RNN ansatz we employ is able to treat systems with and without a sign problem in the ground state.

Quantum criticality in chains of planar rotors with dipolar interactions.

In this work, we perform a density matrix renormalization group study of chains of planar rotors interacting via dipolar interactions. By exploring the ground state from weakly to strongly interacting rotors, we find the occurrence of a quantum phase transition between a disordered and a dipole-ordered quantum state. We show that the nature of the ordered state changes from ferroelectric to antiferroelectric when the relative orientation of the rotor planes varies and that this change requires no modification of the overall symmetry.

Quantum Criticality and Universal Behavior in Molecular Dipolar Lattices of Endofullerenes.

Fullerene cages allow the confinement of single molecules and the construction of molecular assemblies whose properties strongly differ from those of free species. In this work, we employ the density-matrix renormalization group method to show that chains of fullerenes filled with polar molecules (LiF, HF, and HO) can form dipole-ordered quantum phases. In symmetry broken environments, these ordered phases are ferroelectric, a property that makes them promising candidates for quantum devices.

Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules.

In this contribution, we employ a density matrix-based optimization procedure to obtain customized basis functions to describe chains of rotating water molecules in interaction regimes associated with different intermolecular distances. This procedure is shown to yield a very compact basis with a clear truncation criterion based on the population of the single particle basis functions. For the water trimer, we discuss the convergence behavior of several properties and show it to be superior when compared to an energy-based truncated basis.

On the nature of the Schottky anomaly in endohedral water.

In this work, we study the heat capacity contribution of a rigid water molecule encapsulated in C by performing six-dimensional eigenstate calculations with the inclusion of its quantized rotational and translational degrees of freedom. Two confinement model potentials are considered: in the first, confinement is described using distributed pairwise Lennard-Jones interactions, while in the second, the water molecule is trapped within an eccentric but isotropic 3D harmonic effective confinement potential [Wespiser et al., J.

Quantum Phase Transition in the One-Dimensional Water Chain.

The concept of quantum phase transitions (QPTs) plays a central role in the description of condensed matter systems. In this Letter, we perform high-quality wave-function-based simulations to demonstrate the existence of a quantum phase transition in a crucially relevant molecular system, namely, water, forming linear chains of rotating molecules. We determine various critical exponents and reveal the water chain QPT to belong to the (1+1)-dimensional Ising universality class.

Ferroelectric water chains in carbon nanotubes: Creation and manipulation of ordered quantum phases.

Systems composed of molecular rotors are promising candidates as quantum devices. In this work, we employ our recently developed density matrix renormalization group approach to study such a rotor system, namely, linear chains of rotating para-water molecules encapsulated in a (6,5)-carbon nanotube. We show that the anisotropic environment provided by the nanotube breaks the inversion symmetry of the chain.

Ground state of asymmetric tops with DMRG: Water in one dimension.

We propose an approach to compute the ground state properties of collections of interacting asymmetric top molecules based on the density matrix renormalization group method. Linear chains of rigid water molecules of varying sizes and density are used to illustrate the method. A primitive computational basis of asymmetric top eigenstates with nuclear spin symmetry is used, and the many-body wave function is represented as a matrix product state.

A path integral ground state approach for asymmetric top rotors with nuclear spin symmetry: Application to water chains.

A path integral ground state (PIGS) approach for the simulation of asymmetric top rotors is presented. The method is based on Monte Carlo sampling of angular degrees of freedom. A symmetry-adapted rotational density matrix is used to account for nuclear spin statistics.

Scattering of NO(ν = 3) from Au(111): a stochastic dissipative quantum dynamical perspective.

In this work, we present a theoretical study of the scattering dynamics of NO(ν = 3) from an ideal unreconstructed Au(111) surface. The simulations are performed in reduced dimensions at the three high-symmetry sites employing our recent modification to the stochastic wave packet approach for diatomic-metal scattering [J. Chem.

Stochastic wave packet approach to nonadiabatic scattering of diatomic molecules from metals.

In this contribution, we present a quantum dynamical approach to study inelastic scattering of diatomic molecules from metal surfaces at normal incidence. The dissipative dynamics obeys a stochastic Schrödinger equation describing the time-evolution of the system as a piecewise deterministic process. Energy exchange between the molecular vibrational degrees of freedom and the metal electrons is represented using operators in tensor product form, which are coupled via anharmonic transition rates calculated from first-order perturbation theory.

Student perceptions and instructional effectiveness of deaf and hearing teachers.

The study examined the views of deaf and hard of hearing secondary-level students when asked about their preferences for deaf vs. hearing teachers. It also compared elementary- and secondary-level students' achievement scores based on the hearing status of their teachers.