Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules
arXiv:2304.09410 · doi:10.1063/5.0154201
Abstract
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. It is demonstrated that the optimized basis reduces the necessary number of basis functions by at least an order of magnitude. Finally, the optimization procedure is employed to study larger chains of up to ten water molecules. The formation of hydrogen bonds as well as its impact on the net polarization of the chain is discussed.
References in corpus (9)
- The density-matrix renormalization group in the age of matrix product states
- The ITensor Software Library for Tensor Network Calculations
- Competing quantum effects in the dynamics of a flexible water model
- Density matrix renormalization group study of the polaron problem in the Holstein model
- Density Matrix Approach to Local Hilbert Space Reduction
- Efficient and Flexible Approach to Simulate Low-Dimensional Quantum Lattice Models with Large Local Hilbert Spaces
- A quantum phase transition in the one-dimensional water chain
- Comparative Study of State-of-the-Art Matrix-Product-State Methods for Lattice Models with Large Local Hilbert Spaces
- Ground states of linear rotor chains via the density matrix renormalization group