Related papers: Perspective: Accurate ro-vibrational calculations …
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
The choice of vibrational coordinates is crucial for the accuracy, efficiency, and interpretability of molecular vibrational dynamics and spectra calculations. We explore the recently proposed normalizing-flow vibrational coordinates, which…
Expectation values of the Breit operators and the $Q$ terms are calculated for HD$^+$ with the vibrational number $v=0-4$ and the total angular momentum $L=0-4$. Relativistic and radiative corrections to some ro-vibrational transition…
Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightforward theoretical method based on forces acting on atoms and…
Because of their central importance in chemistry and biology, water molecules have been the subject of decades of intense spectroscopic investigations. Rotational spectroscopy of water vapor has yielded detailed information about the…
We show that combining vibrational spectroscopy with signal processing can result in a scheme for ultrasensitive detection of molecules. We consider the vibrational spectrum as a signal on the energy axis and apply a matched filter on that…
The transition between the gas-, supercritical-, and liquid-phase behaviour is a fascinating topic which still lacks molecular-level understanding. Recent ultrafast two-dimensional infrared spectroscopy experiments suggested that the…
Variational quantum algorithms are a class of techniques intended to be used on near-term quantum computers. The goal of these algorithms is to perform large quantum computations by breaking the problem down into a large number of shallow…
The manipulation and metrology of light beams are pivotal for optical science and applications. In particular, achieving ultra-high precision in the measurement of light beam rotations has been a long-standing challenge. Instead of…
Preparing molecules at rest and in a highly pure quantum state is a long standing dream in chemistry and physics, so far achieved only for a select set of molecules in dedicated experimental setups. Here, a quantum-limited combination of…
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
I shall review the present status of Tevatron QCD studies, focusing on the production of jets, vector bosons, photons and heavy quarks. In general there is good agreement between the results of current calculational tools and the…
Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and…
It is predicted that nuclear spin conversion in molecules can be efficiently controlled by strong laser radiation resonant to rovibrational molecular transition. The phenomenon can be used for substantial enrichment of spin isomers, or for…
The preparation of quantum states using short quantum circuits is one of the most promising near-term applications of small quantum computers, especially if the circuit is short enough and the fidelity of gates high enough that it can be…
A variational method is discussed, based on the principle of minimal variance. The method seems to be suited for gauge interacting fermions, and the simple case of quantum electrodynamics is discussed in detail. The issue of renormalization…
A quantum model based on a Euler-Lagrange variational approach is proposed. In analogy with the classical transport, our approach maintain the description of the particle motion in terms of trajectories in a configuration space. Our method…
In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single…
We propose an adaptive quantum algorithm to prepare accurate variational time evolved wave functions. The method is based on the projected Variational Quantum Dynamics (pVQD) algorithm, that performs a global optimization with linear…