相关论文: Calculating vibrational spectra of molecules using…
Accurate vibrational spectra are essential for understanding how molecules behave, yet their computation remains challenging and benchmark data to reliably compare different methods are sparse. Here, we present high-accuracy eigenstate…
Vibrational spectra and wavefunctions of polyatomic molecules can be calculated at low memory cost using low-rank sum-of-product (SOP) decompositions to represent basis functions generated using an iterative eigensolver. Using a SOP tensor…
Present day computers do not have enough memory to store the high-dimensional tensors required when using a direct product basis to compute vibrational energy levels of a polyatomic molecule with more than about 5 atoms. One way to deal…
We present how to compute vibrational eigenstates with tree tensor network states (TTNSs), the underlying ansatz behind the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method. The eigenstates are computed with an…
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing…
Vibrational spectroscopy is a key technique to elucidate microscopic structure and dynamics. Without the aid of theoretical approaches, it is however, often difficult to understand such spectra at a microscopic level. Ab initio molecular…
We present a practical method to compute the vibrational resonant Raman spectra in solids with delocalized excitations. We apply this approach to the study of tetrahedrous amorphous carbon. We determine the vibrational eigenmodes and…
Vibrational spectra can be computed without storing full-dimensional vectors by using low-rank sum-of-products (SOP) basis functions. We introduce symmetry constraints in the SOP basis functions to make it possible to separately calculate…
We propose an iterative method for computing vibrational spectra that significantly reduces the memory cost of calculations. It uses a direct product primitive basis, but does not require storing vectors with as many components as there are…
The vibrational behavior of molecules serves as a crucial fingerprint of their structure, chemical state, and surrounding environment. Neutron vibrational spectroscopy provides comprehensive measurements of vibrational modes without…
We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential…
The behavior of polyatomic molecules around their equilibrium positions can be regarded as quantum coupled anharmonic oscillators. Solving the corresponding Schr\"odinger equations can interpret or predict experimental spectra of molecules.…
Quantum computation of vibrational properties of molecules is a promising platform to obtain computational advantages for computational chemistry. However, fault-tolerant quantum computations of vibrational properties remain a relatively…
A combined approach that uses the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) method together with the semiclassical instanton theory was developed to study vibrational tunneling spectra of…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…
Methyl benzoate (MB) is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of MB are calculated on different level (MP2, SCS, CCSD(T) with…
Machine learning has revolutionized the high-dimensional representations for molecular properties such as potential energy. However, there are scarce machine learning models targeting tensorial properties, which are rotationally covariant.…
We present an efficient method of calculating the vibrational spectrum of a magnetic molecule adsorbed on a superconductor, directly related to the first derivative of the tunneling $IV$ curve. The work is motivated by a recent…
We introduce a new method for computing spectra of molecules for which a spin-spin term in the Hamiltonian has an important effect. In previous calculations, matrix elements of the spin-spin term and of the potential were obtained by…
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…