相关论文: Calculating vibrational spectra of molecules using…

Molecular and lattice vibrations are able to couple to the spin of electrons and lead to their relaxation and decoherence. Ab initio simulations have played a fundamental role in shaping our understanding of this process but further…

We propose an efficient tensor-train-based algorithm for simulating open quantum systems with the inchworm method, where the reduced dynamics of the open quantum system is expressed as a perturbative series of high-dimensional integrals.…

We propose a model for a molecular junction with internal anharmonic torsional vibrations interacting with an electric current. The Wangsness-Bloch-Redfield master equation approach is used to determine the stationary reduced density matrix…

One way to study an hypergraph is to attach to it a tensor. Tensors are a generalization of matrices, and they are an efficient way to encode information in a compact form. In this paper we study how properties of weighted hypergraphs are…

We provide analytical results for the perturbative correction to the current-voltage relation through a vibrating molecule for weak electron-phonon coupling. The nonlinear conductance exhibits a step-like feature at $eV=\hbar \omega_0$,…

Tensor ring (TR) decomposition is a simple but effective tensor network for analyzing and interpreting latent patterns of tensors. In this work, we propose a doubly randomized optimization framework for computing TR decomposition. It can be…

A fast optical spectroscopic method for determination rotational ($T_{rot}$) and vibrational ($T_{vib}$) temperatures in two-temperature Boltzmann distribution of the excited state by using machine learning approach is presented. The method…

We describe how to treat the interaction of travelling electrons with localised vibrational modes in nanojunctions. We present a multichannel scattering technique which can be applied to calculate the transport properties for realistic…

Vibrational spectroscopy is an indispensable analytical tool that provides structural fingerprints for molecules, solids, and interfaces thereof. This study introduces THeSeuSS (THz Spectra Simulations Software) - an automated computational…

Vibrational properties of molecules are of widespread interest and importance in chemistry and biochemistry. The reliability of widely employed approximate computational methods is questioned here against the complex experimental spectrum…

Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…

We present an equivariant neural network for predicting vibrational and phonon modes of molecules and periodic crystals, respectively. These predictions are made by evaluating the second derivative Hessian matrices of the learned energy…

Vibrational levels of the electronic ground states in dye molecules have not been previously explored at high resolution in solid matrices. We present new spectroscopic measurements on single polycyclic aromatic molecules of…

We introduce a new method, based on alternating optimization, for compact representation of spin Hamiltonians and solution of linear systems of algebraic equations in the tensor train format. We demonstrate the method's utility by…

The calculation of the molecular column density from molecular spectral (rotational or ro-vibrational) transition measurements is one of the most basic quantities derived from molecular spectroscopy. Starting from first principles where we…

The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…

A tensor network is a diagram that specifies a way to "multiply" a collection of tensors together to produce another tensor (or matrix). Many existing algorithms for tensor problems (such as tensor decomposition and tensor PCA), although…

We compare the performance of different methodologies for finding the ground state of the molecule BeH2. We implement adaptive, tetris-adaptive variational quantum eigensolver (VQE), and entanglement forging to reduce computational resource…

We propose a sampling-based method for computing the tensor ring (TR) decomposition of a data tensor. The method uses leverage score sampled alternating least squares to fit the TR cores in an iterative fashion. By taking advantage of the…

A tree tensor network variational method is proposed to simulate quantum many-body systems with global symmetries where the optimization is reduced to individual charge configurations. A computational scheme is presented, how to extract the…