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We present the formulation and implementation of triples correction scheme to the relativistic equation-of-motion coupled-cluster method for ionization potential. Both full and partial triples correction schemes are implemented using the…
We study the role of hopping matrix elements of the position operator $\mathbf{\hat{r}}$ in tight-binding calculations of linear and nonlinear optical properties of solids. Our analysis relies on a Wannier-interpolation scheme based on…
We consider the Molecular Opto-mechanical systems in back-action amplification of single molecule Raman imaging. Surface Enhanced Raman Scattering (SERS) is mapped into the dissipative cavity opto-mechanics system of coupled resonators. We…
We develop the multi-scale ab-initio scheme for correlated electrons (MACE) for transitionmetal-oxide heterostructures, and determine the parameters of the low-energy effective model. By separating Ti t2g bands near the Fermi level from the…
An essential ingredient in many model Hamiltonians, such as the Hubbard model, is the effective electron-electron interaction $U$, which enters as matrix elements in some localized basis. These matrix elements provide the necessary…
Intermixed light-matter quasiparticles - polaritons - possess unique optical properties owned to their compositional nature. These intriguing hybrid states have been extensively studied over the past decades in a wide range of realizations…
We present numerical methods to solve the Generalized Hartree-Fock theory for fermionic systems in lattices, both in thermal equilibrium and out of equilibrium. Specifically, we show how to determine the covariance matrix corresponding to…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
Resonance-enhanced multiphoton ionization (REMPI) is a widely used technique for studying molecular photoionization and producing molecular cations for spectroscopy and dynamics studies. Here, we present a model for describing…
A microscopic formulation of the interacting boson-fermion model for odd-$A$ nuclei is made using the nuclear energy density functional framework. Strength parameters for the bosonic Hamiltonian and boson-fermion interactions are shown to…
We present a new, publicly available, set of Los Alamos OPLIB opacity tables for the elements hydrogen through zinc. Our tables are computed using the Los Alamos ATOMIC opacity and plasma modeling code, and make use of atomic structure…
Quasar absorption systems encode a wealth of information about the abundances, ionization structure, and physical conditions in intergalactic and circumgalactic media. Simple (often single-phase) photoionization models are frequently used…
The planned luminosity increase at the Large Hadron Collider in the coming years has triggered interest in the use of the particles' time of arrival as additional information in specialized detectors to mitigate the impact of pile-up. The…
The paper presents an integrated view of the population structure and its role in establishing the ionisation state of light elements in dynamic, finite density, laboratory and astrophysical plasmas. There are four main issues, the…
A mapping technique is used to derive in the context of constituent quark models effective Hamiltonians that involve explicit hadron degrees of freedom. The technique is based on the ideas of mapping between physical and ideal Fock spaces…
Recent numerical results on classical dimers with weak aligning interactions have been theoretically justified via a Coulomb Gas representation of the height random variable. Here we propose a completely different representation, the…
We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…
Interface engineering in complex oxide heterostructures has developed into a flourishing field as various intriguing physical phenomena can be demonstrated which are otherwise absent in their constituent bulk compounds. Here we present…
Designing closed, laser-induced optical cycling transitions in trapped atoms or molecules is useful for quantum information processing, precision measurement, and quantum sensing. Larger molecules that feature such closed transitions are…
We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range…