相关论文: An efficient tool to calculate two-dimensional opt…
The optical spectra of two-dimensional (2D) periodic systems provide a challenge for time-dependent density-functional theory (TDDFT) because of the large excitonic effects in these materials. In this work we explore how accurately these…
We propose advancing photonic in-memory computing through three-dimensional photonic-electronic integrated circuits using phase-change materials (PCM) and AlGaAs-CMOS technology. These circuits offer high precision (greater than 12 bits),…
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly correlated systems (MR-ADC(2)). The…
Calculation of Raman scattering from molecular dynamics (MD) simulations requires accurate modeling of the evolution of the electronic polarizability of the system along its MD trajectory. For large systems, this necessitates the use of…
A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissociation. Its 1RDM functional part, a pair density functional,…
An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD) [J. Chem.…
Multidimensional coherent optical spectroscopy is one of the most powerful tools for investigating complex quantum mechanical systems. While it was conceived decades ago in magnetic resonance spectroscopy using micro- and radio-waves, it…
A procedure is described for storing a 2D pattern consisting of 32x32 = 1024 bits in a spin state of a molecular system and then retrieving the stored information as a stack of NMR spectra. The system used is a nematic liquid crystal, the…
The LDA+DMFT approach merges conventional band structure theory in the local density approximation (LDA) with a state-of-the-art many-body technique, the dynamical mean-field theory (DMFT). This new computational scheme has recently become…
We study the spectrum of single-photon emission and scattering in a mixed optomechanical model which consists of both linear and quadratic optomechanical interactions. The spectra are calculated based on the exact long-time solutions of the…
An active space variational calculation of the 2-electron reduced density matrix (2-RDM) is derived and implemented where the active orbitals are correlated within the pair approximation. The pair approximation considers only doubly…
Spectral properties of chromophores are used to probe complex biological processes in vitro and in vivo, yet how the environment tunes their optical properties is far from being fully understood. Here we present a method to calculate such…
It is possible to employ virtual decay paths, including two-particle transfer, to calculate the nuclear matrix element of neutrinoless double-beta decay under the closure approximation, in addition to the true double-beta path. In the…
Photon echo schemes are excellent candidates for high efficiency coherent optical memory. They are capable of high-bandwidth multi-pulse storage, pulse resequencing and have been shown theoretically to be compatible with quantum information…
Aims. The purpose of this study is to create a multi-stage machine learning model to predict cardiac resynchronization therapy (CRT) response for heart failure (HF) patients. This model exploits uncertainty quantification to recommend…
We propose a Multimodal Machine Learning method for estimating the Photometric Redshifts of quasars (PhotoRedshift-MML for short), which has long been the subject of many investigations. Our method includes two main models, i.e. the feature…
Modern biomedical image analysis using deep learning often encounters the challenge of limited annotated data. To overcome this issue, deep generative models can be employed to synthesize realistic biomedical images. In this regard, we…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
This paper presents a novel design framework for photonic matrix multiplication based on programmable photonic integrated circuits using double racetrack (DRT) resonators as building blocks. Here, we analytically demonstrate that the…
Obtaining the exciton dynamics of large photosynthetic complexes by using mixed quantum mechanics/molecular mechanics (QM/MM) is computationally demanding. We propose a machine learning technique, multi-layer perceptrons, as a tool to…