Related papers: Formulation and Implementation of Frequency-Depend…
Optical chirality (OC) is a fundamental property of electromagnetic waves that plays a key role in governing chiral light-matter interaction. Here, we demonstrate how to obtain superchiral surface lattice resonances (SLRs), which arise from…
We propose a clustered local projection (clustered LP) method to estimate impulse response functions in a class of time-varying models where parameter variation is linked to a low-dimensional matrix of observables. We show that the…
The conductor-like polarization model (C-PCM) with switching/Gaussian smooth discretization is a widely used implicit solvation model in chemical simulations. However, its application in quantum mechanical calculations of large-scale…
The Continuous Spontaneous Localization (CSL) model strives to describe the quantum-to-classical transition from the viewpoint of collapse models. However, its original formulation suffers from a fundamental inconsistency in that it is…
In this contribution we present calculations performed for interacting electron systems within a non-perturbative formulation of the cluster theory. Extrapolation of the model to describe the time dependence of the interacting systems is…
Three earlier relativistic coupled-cluster (RCC) calculations of dipole polarizability ($\alpha_d$) of the Cd atom are not in good agreement with the available experimental value of $49.65(1.65) \ e a_0^3$. Among these two are finite-field…
We theoretically study the coherent nonlinear response of electrons confined in semiconductor quantum wells under the effect of an electromagnetic radiation close to resonance with an intersubband transition. Our approach is based on the…
Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in Hermitian quantum mechanics as increased density of states in…
We present a combined imaginary-time/real-time time-dependent (TD) approach for evaluating linear absorption spectra of open-shell systems at the electron attachment (EA) and ionization potential (IP) equation-of-motion coupled-cluster…
In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favourable…
To treat effects of electron correlations in geometrically frustrated pyrochlore and checkerboard lattices, an extended single-orbital Hubbard model with nearest neighbor hopping $\sim t$ and Coulomb repulsion $\sim V$ is applied. Infinite…
Learning over sparse, high-dimensional data frequently necessitates the use of specialized methods such as the hashing trick. In this work, we design a highly scalable alternative approach that leverages the low degree of feature…
We calculate the optical properties of a series of passivated non-stoichiometric CdSe clusters using two first-principles approaches: time-dependent density functional theory within the local density approximation, and by solving the…
Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (eEDM), in order to explore physics beyond the Standard Model, requires a synergy…
We present an implementation of a damped response framework for calculating resonant inelastic X-ray scattering (RIXS) at the equation-of-motion coupled cluster singles and doubles (CCSD) and second-order approximate coupled cluster singles…
The adopted level densities (LD) for the nuclei produced through different reaction mechanisms significantly impact the calculation of cross sections for the many reaction channels. Common LD models make simplified assumptions regarding the…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
We have performed systematic large-scale all-electron correlated calculations on boron clusters B$_{n}$(n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and their…
A unified view on linear response of interacting systems utilizing multicongurational time-dependent Hartree methods is presented. The cases of one-particle and two-particle response operators for identical particles and up to all-system…
We first apply functional-integral approach to a multiband Hubbard model near the critical pairing temperature, and derive a generic effective action that is quartic in the fluctuations of the pairing order parameter. Then we consider…