Related papers: Vibrational Heat-Bath Configuration Interaction
We propose a method to reconstruct the vibrational quantum state of molecules excited by a general excitation laser pulse. Unlike existing methods, we do not require the molecules before excitation to be in a pure state, allowing us to…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
Understanding the vibrational and thermal properties of amorphous solids is one of the most discussed and long-standing issues in condensed matter physics. Recent works have made significant steps towards understanding harmonic vibrational…
Multi-dimensional spectroscopy represents a particularly insightful tool for investigating the interplay of nuclear and electronic dynamics, which plays an important role in a number of photophysical processes and photochemical reactions.…
We review studies of vibrational energy transfer in a molecular junction geometry, consisting of a molecule bridging two heat reservoirs, solids or large chemical compounds. This setup is of interest for applications in molecular…
Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of strongly-correlated molecular systems or extended materials.…
In this paper we develop quantum dynamical methods capable of treating the dynamics of chemically reacting systems in an optical cavity in the vibrationally strong-coupling (VSC) limit at finite temperatures and in the presence of a…
Hierarchy configuration interaction (hCI) has been recently introduced as an alternative configuration interaction (CI) route combining excitation degree and seniority number, which showed to efficiently recover both dynamic and static…
Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using quantum…
We study the statistical mechanics of a finite-dimensional non-linear Hamiltonian system (a chain of anharmonic oscillators) coupled to two heat baths (described by wave equations). Assuming that the initial conditions of the heat baths are…
Intermolecular vibrations are extremely challenging to describe but are the most crucial part for determining entropy and hence free energies, and enable for instance the distinction between different crystal-packing arrangements of the…
Vibrational spectroscopy is key for probing the interplay between the structure and dynamics of aqueous systems. In order to map different regions of experimental spectra to the microscopic structure of a system, it is important to combine…
Pair vibrations are studied for a Hamiltonian with neutron-neutron, proton-proton and neutron-proton pairing. The spectrum is found to be rich in strongly correlated, low-lying excited states. Changing theratio of diagonal to off-diagonal…
In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
Variational approaches, such as variational Monte Carlo (VMC) or the variational quantum eigensolver (VQE), are powerful techniques to tackle the ground-state many-electron problem. Often, the family of variational states is not invariant…
Photosynthesis has been a long-standing research interest due to its fundamental importance. Recently, studies on photosynthesis processes also have inspired attention from a thermodynamical aspect when considering photosynthetic…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…
A quantum anharmonic oscillator is defined by the Hamiltonian ${\cal H}= -\frac{ {\rm d^{2}}}{{\rm d}x^{2}} + V(x)$, where the potential is given by $V(x) = \sum_{i=1}^{m} c_{i} x^{2i}$ with $c_{m}>0$. Using the Sinc collocation method…
A theoretical framework is presented for the computation of rovibrational polaritonic states of a molecule in a lossless infrared (IR) microcavity. In the proposed approach the quantum treatment of the rotational and vibrational motion of…