https://www.pci.uni-heidelberg.de/tc/usr/mctdh/lit/rev.pdf

The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets

Quantum theory of resonances: calculating energies, widths and cross-sections by complex scaling

Discrete‐Variable Representations and their Utilization

IR and Raman (parallel- and perpendicular-polarized) spectra in the OH stretch region for liquid water were measured some years ago, but their interpretation is still controversial. In part, this is because theoretical calculation of such spectra for a neat liquid presents a formidable challenge due to the coupling between vibrational chromophores and the effects of motional narrowing. Recently we proposed an electronic structure/molecular dynamics method for calculating spectra of dilute HOD in liquid D(2)O, which relied on ab initio calculations on clusters to provide a map from nuclear coordinates of the molecules in the liquid to OH stretch frequencies, transition dipoles, and polarizabilities. Here we extend this approach to the calculation of couplings between chromophores. From the trajectories of the fluctuating local-mode frequencies, transition moments, and couplings, we use our recently developed time-averaging approximation to calculate the line shapes. Our results are in good agreement with experiment for the IR and Raman line shapes, and capture the significant differences among them. Our analysis shows that while the coupling between chromophores is relatively modest, it nevertheless produces delocalization of the vibrational eigenstates over up to 12 chromophores, which has a profound effect on the spectroscopy. In particular, our results demonstrate that the peak in the parallel-polarized Raman spectrum at about 3250 wavenumbers is collective in nature.

IR and Raman spectra of liquid water: theory and interpretation.

A review is given on the foundations and applications of non-Hermitian classical and quantum physics. First, key theorems and central concepts in non-Hermitian linear algebra, including Jordan normal form, biorthogonality, exceptional points, pseudo-Hermiticity and parity-time symmetry, are delineated in a pedagogical and mathematically coherent manner. Building on these, we provide an overview of how diverse classical systems, ranging from photonics, mechanics, electrical circuits, acoustics to active matter, can be used to simulate non-Hermitian wave physics. In particular, we discuss rich and unique phenomena found therein, such as unidirectional invisibility, enhanced sensitivity, topological energy transfer, coherent perfect absorption, single-mode lasing, and robust biological transport. We then explain in detail how non-Hermitian operators emerge as an effective description of open quantum systems on the basis of the Feshbach projection approach and the quantum trajectory approach. We discuss their applications to physical systems relevant to a variety of fields, including atomic, molecular and optical physics, mesoscopic physics, and nuclear physics with emphasis on prominent phenomena/subjects in quantum regimes, such as quantum resonances, superradiance, continuous quantum Zeno effect, quantum critical phenomena, Dirac spectra in quantum chromodynamics, and nonunitary conformal field theories. Finally, we introduce the notion of band topology in complex spectra of non-Hermitian systems and present their classifications by providing the proof, firstly given by this review in a complete manner, as well as a number of instructive examples. Other topics related to non-Hermitian physics, including nonreciprocal transport, speed limits, nonunitary quantum walk, are also reviewed.

Non-Hermitian Physics

A novel discrete variable representation (DVR) is introduced for use as the L2 basis of the S‐matrix version of the Kohn variational method [Zhang, Chu, and Miller, J. Chem. Phys. 88, 6233 (1988)] for quantum reactive scattering. (It can also be readily used for quantum eigenvalue problems.) The primary novel feature is that this DVR gives an extremely simple kinetic energy matrix (the potential energy matrix is diagonal, as in all DVRs) which is in a sense ‘‘universal,’’ i.e., independent of any explicit reference to an underlying set of basis functions; it can, in fact, be derived as an infinite limit using different basis functions. An energy truncation procedure allows the DVR grid points to be adapted naturally to the shape of any given potential energy surface. Application to the benchmark collinear H+H2→H2+H reaction shows that convergence in the reaction probabilities is achieved with only about 15% more DVR grid points than the number of conventional basis functions used in previous S‐matrix Kohn...

/pdf/a-novel-discrete-variable-representation-for-quantum-3r3q5zgsqw.pdf

A novel discrete variable representation for quantum mechanical reactive scattering via the S-matrix Kohn method

In order to reduce the memory requirements of quantum reactive scattering calculations based on delocalized basis sets, we use a discrete basis in a single interaction region coordinate system, resulting in a sparse Hamiltonian matrix. The resulting set of linear equations is solved via an iterative method which exploits their sparsity. Other important features of our formalism are the use of a truncated grid and distorted waves used to shrink the interaction region, and therefore the basis size. We demonstrate the method and assess its efficiency for the reaction D+H2→DH+H, at a total energy of 0.9 eV and zero total angular momentum (J=0).

/pdf/combining-the-discrete-variable-representation-with-the-s-460syvkwyi.pdf

Combining the discrete variable representation with the S-matrix Kohn method for quantum reactive scattering

http://www.cchem.berkeley.edu/millergrp/pdf/258.pdf

Daniel T. Colbert

Papers

A novel discrete variable representation for quantum mechanical reactive scattering via the S-matrix Kohn method

Combining the discrete variable representation with the S-matrix Kohn method for quantum reactive scattering

State-to-state reaction probabilities for H− + H2, D2 collisions