相关论文: A Core-Valence Separated Similarity Transformed EO…

We report the first investigation of the performance of EOM-CC4 -- an approximate equation-of-motion coupled-cluster model which includes iterative quadruple excitations -- for vertical excitation energies in molecular systems. By…

State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on account of the risk of `variational collapse' down to the…

Colloidal Quantum Dots (CQDs), major building blocks in modern opto-electronic devices, have so far been synthesized with only one emission center where the exciton resides. Recent development of coupled Colloidal Quantum Dots Molecules…

We formulate a one-center non-orthogonal configuration interaction singles (1C-NOCIS) theory for the computation of core excited states of an initial singlet state with two unpaired electrons. This model, which we refer to as 1C-NOCIS…

The quantum equation-of-motion (qEOM) method with singles and doubles has been suggested to study electronically excited states while it fails to predict the excitation energies dominated by double excitations. In this work, we present an…

We present a novel theoretical scheme for orbital relaxation in configuration interaction singles (CIS) based on a perturbative treatment of its electronic Hessian, whose analytical derivation is also established in this work. The proposed…

We present an energy-specific Bethe-Salpeter equation (BSE) implementation for efficient core and valence optical spectrum calculations. In energy-specific BSE, high-lying excitation energies are obtained by constructing trial vectors and…

We present a new approach for simulating X-ray absorption spectra based on linear-response density cumulant theory (LR-DCT) [A. V. Copan and A. Yu. Sokolov, J. Chem. Theory Comput., 2018, 14, 4097 - 4108]. Our new method combines the…

In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using…

Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…

Excited-state methods within the nuclear--electronic orbital (NEO) framework have the potential to capture vibrational, electronic, and vibronic transitions in a single calculation. In the NEO approach, specified nuclei, typically protons,…

Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…

Simulation of chemical reactions on quantum computing platforms using quantum classical hybrid algorithms such as the Variational Quantum Eigensolver (VQE) is challenged by the need for a reaction consistent treatment of electron…

Orbital relaxation of the core region is a primary source of error in the computation of core ionization and core excitation energies. Recently, Transition-Potential Coupled Cluster (TP-CC) methods have been used to explicitly treat orbital…

We present a new theoretical approach for the simulations of X-ray photoelectron spectra of strongly correlated molecular systems that combines multireference algebraic diagrammatic construction theory (MR-ADC) [J. Chem. Phys., 2018, 149,…

We propose an autonomous quantum error correction scheme using squeezed cat (SC) code against the dominant error source, excitation loss, in continuous-variable systems. Through reservoir engineering, we show that a structured dissipation…

The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides ground-state energies very close to what is obtained with…

The multi-mode anharmonic Brownian motion model provides a universal framework for simulating molecular vibrations in condensed phases. When vibrational energy surpasses thermal excitation, quantum effects become significant, necessitating…

We introduce the Qumode Subspace Variational Quantum Eigensolver (QSS-VQE), a hybrid quantum-classical algorithm for computing molecular excited states using the Fock basis of bosonic qumodes in circuit quantum electrodynamics (cQED)…

X-ray Transient Absorption Spectroscopy near the carbon K-edge (1s, $\sim$ 285 eV) and chlorine L$_{2,3}$ edges (2p, $\sim$ 200 eV) is used to study the nuclear dynamics of CCl$_4$ vibrationally activated by impulsive stimulated Raman…