Related papers: QED-SCF, MCSCF and Coupled-cluster Methods in Quan…
Polaritonic chemistry is an interdisciplinary emerging field that presents several challenges and opportunities in chemistry, physics, and engineering. A systematic review of polaritonic response theory is presented, following a chemical…
Quantum Monte Carlo (QMC) methods have received considerable attention over the last decades due to their great promise for providing a direct solution to the many-body Schrodinger equation in electronic systems. Thanks to their low scaling…
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…
Waveguide Quantum Electrodynamics (WQED) offers a suitable stage for controlling the interaction of light with atoms, allowing for collective phenomena such as super- and subradiance. In a chiral waveguide setup, the quantum state evolves…
Sample-based quantum diagonalization (SQD) is an algorithm for hybrid quantum-classical molecular simulation that has been of broad interest for application with noisy intermediate scale quantum (NISQ) devices. However, SQD does not always…
Circuit QED techniques have been instrumental to manipulate and probe with exquisite sensitivity the quantum state of superconducting quantum bits coupled to microwave cavities. Recently, it has become possible to fabricate new devices…
Conical intersections (CIs) are pivotal in many photochemical processes. Traditional quantum chemistry methods, such as the state-average multi-configurational methods, face computational hurdles in solving the electronic Schr\"odinger…
The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference as well as dynamic correlation effects. A variety…
In this paper we explicate a method of quantum hydrodynamics (QHD) for the study of the quantum evolution of a system of polarized particles. Though we focused primarily on the two-dimension physical systems, the method is valid for…
We present Q-AMOEBA (CF), an enhanced version of the Q-AMOEBA polarizable model that integrates a geometry-dependent charge flux (CF) term while designed for an explicit treatment of nuclear quantum effects (NQE). The inclusion of CF…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco). We investigate the dependence of various Moco model systems on structural relaxation and the…
Electronic circular dichroism (ECD) spectroscopy captures the chiroptical response of molecules, enabling absolute configuration assignment that is vital for enantioselective synthesis and drug design. The practical use of ECD spectra in…
The study of quantum chromodynamics (QCD) over the past quarter century has had relatively little impact on the traditional approach to the low-energy nuclear many-body problem. Recent developments are changing this situation. New…
Molecular quantum chemistry has seen enormous progress in the last few decades thanks to the more advanced and sophisticated numerical techniques and computing power. Following the recent interest in extending these capabilities to…
We present an implementation of a time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method [R. Anzaki et al., Phys. Chem. Chem. Phys. 19, 22008 (2017)] with the full configuration interaction expansion for coupled…
We develop {\it ab initio} relativistic QED theory for elastic electron scattering on hydrogen-like highly charged ions for impact energies where, in addition to direct (Coulomb) scattering, the process can also proceed via formation and…
The aim of this work is to develop the relevant formalism for performing coupled-cluster (CC) calculations in nuclear matter and neutron star matter, including thereby important correlations to infinite order in the interaction and testing…
In cavity QED, the mutual interaction between natural atomic systems in presence of a radiation field was ignored due to its negligible impact compared with the coupling to the field. The newly engineered artificial atomic systems (such as…
Strong-field quantum electrodynamics (SF-QED) plays a crucial role in ultraintense laser matter interactions, and demands sophisticated techniques to understand the related physics with new degrees of freedom, including spin angular…