Related papers: Computing excited states of molecules using normal…
Flow models are a cornerstone of modern machine learning. They are generative models that progressively transform probability distributions according to learned dynamics. Specifically, they learn a continuous-time Markov process that…
Drawing inspiration from the Lyapunov control technique for quantum systems, feedback-based quantum algorithms have been proposed for calculating the ground states of Hamiltonians. In this work, we consider extending these algorithms to…
This work presents the bound-state spectra of Morse oscillator, which remains one of the oldest important model potentials for molecules. Accurate ro-vibrational energies are obtained by means of a generalized pseudospectral method that…
Numerous experimental and theoretical studies have established that intramolecular vibrational energy redistribution (IVR) in isolated molecules has a heirarchical tier structure. The tier structure implies strong correlations between the…
The ground and excited state calculations at key geometries, such as the Frank-Condon (FC) and the conical intersection (CI) geometries, are essential for understanding photophysical properties. To compute these geometries on noisy…
Electronically excited states of molecules are at the heart of photochemistry, photophysics, as well as photobiology and also play a role in material science. Their theoretical description requires highly accurate quantum chemical…
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
A method is introduced to optimize excited state trial wave functions. The method is applied to ground and vibrationally excited states of bosonic van der Waals clusters of upto seven particles. Employing optimized trial wavefunctions with…
We introduce an architecture for neural quantum states for many-body quantum-mechanical systems, based on normalizing flows. The use of normalizing flows enables efficient uncorrelated sampling of configurations from the probability…
The rotational dynamics of a supercooled molecular liquid is investigated by a molecular-dynamics numerical study. We detect rotational jumps with a waiting-time distribution which is well fitted by a truncated power law. At lower…
We calculate rovibrational energy levels of H$_2$O using a trapped-ion quantum computer. We first derive the qubit form of Watson's Hamiltonian, including the rovibrational coupling terms. In a second step, we employ a variant of the…
Multidimensional spectroscopy unveils the interplay of nuclear and electronic dynamics, which characterizes the ultrafast dynamics of various molecular and solid-state systems. In a class of models widely used for the simulation of such…
Excited-state vibrations are crucial for determining photophysical and photochemical properties of molecular compounds. Stimulated Raman scattering can coherently stimulate and probe molecular vibrations with optical pulses, but it is…
A common approach to minimizing the cost of quantum computations is by transforming a quantum system into a basis that can be optimally truncated. Here, we derive classical equations of motion subjected to similar unitary transformations,…
Exact solutions for vibrational levels of diatomic molecules via the Morse potential are obtained by means of the asymptotic iteration method. It is shown that, the numerical results for the energy eigenvalues of $^{7}Li_{2}$ are all in…
Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational…
Quantum algorithms are promising candidates for the enhancement of computational efficiency for a variety of computational tasks, allowing for the numerical study of physical systems intractable to classical computers. In the Noisy…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
We investigate the use of different variational principles in quantum Monte Carlo, namely energy and variance minimization, prompted by the interest in the robust and accurate estimate of electronic excited states. For two prototypical,…
Molecular vibrations in solutions, especially OH stretching and bending in water, drive ultrafast energy relaxation and dephasing in chemical and biological systems. We present a machine learning approach for constructing system-bath models…