相关论文: Calculating vibrational spectra of molecules using…

Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…

We present a spectroscopy scheme for the lattice field theory by using the tensor renormalization group method combining with the transfer matrix formalism. By using the scheme, we cannot only compute the energy spectrum for the lattice…

Such problems as computation of spectra of spin chains and vibrational spectra of molecules can be written as high-dimensional eigenvalue problems, i.e., when the eigenvector can be naturally represented as a multidimensional tensor. Tensor…

Quantum transport through single molecules is essentially affected by molecular vibrations. We investigate the behavior of the prototype single-level model with intermediate electron-vibron coupling and arbitrary coupling to the leads. We…

A method based on separated integration to estimate anharmonic corrections to energy and vibration of molecules in a second-order diagrammatic vibrational many-body Green's function formalism has already been presented. A severe bottleneck…

The capability to excite, probe, and manipulate vibrational modes is essential for understanding and controlling chemical reactions at the molecular level. Recent advancements in tip-enhanced Raman spectroscopies have enabled the probing of…

The possibility of using time-resolved vibronic spectroscopy for spectral analysis of mixtures of chemical compounds with similar optical properties, when traditional methods are inefficient, is demonstrated by using the method of computer…

A proof-of-concept framework for identifying molecules of unknown elemental composition and structure using experimental rotational data and probabilistic deep learning is presented. Using a minimal set of input data determined…

In this paper, we introduce the applications of third-order reduced biquaternion tensors in color video processing. We first develop algorithms for computing the singular value decomposition (SVD) of a third-order reduced biquaternion…

A machine learning algorithm for partitioning the nuclear vibrational space into subspaces is introduced. The subdivision criterion is based on Liouville's theorem, i.e. best preservation of the unitary of the reduced dimensionality…

We investigate the multi-particle states of the (1+1)-dimensional Ising model using a spectroscopy scheme based on the tensor renormalization group method. We start by computing the finite-volume energy spectrum of the model from the…

High-level vibrational calculations have been used to investigate anharmonicity in a wide variety of materials using density-functional-theory (DFT) methods. We have developed a new and efficient approach for describing strongly-anharmonic…

We present a spectroscopy scheme using transfer matrix and tensor network. With this method, the energy spectrum is obtained from the eigenvalues of the transfer matrix which is estimated by coarse grained tensor network of a lattice model,…

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…

We present an O(N) algorithm to study the vibrational properties of amorphous silicon within the framework of tight-binding approach. The dynamical matrix elements have been evaluated numerically in the harmonic approximation exploiting the…

We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…

Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular mechanics force fields enable large-scale…

The motion of chemical bonds within molecules can be observed in real time, in the form of vibrational wavepackets prepared and interrogated through ultrafast nonlinear spectroscopy. Such nonlinear optical measurements are commonly…

We have proposed an efficient algorithm to calculate physical quantities in the translational invariant three-dimensional tensor networks, which is particularly relevant to the study of the three-dimensional classical statistical models and…

This paper presents a multilevel tensor compression algorithm called tensor butterfly algorithm for efficiently representing large-scale and high-dimensional oscillatory integral operators, including Green's functions for wave equations and…