Related papers: QED-SCF, MCSCF and Coupled-cluster Methods in Quan…
We show that maximally twisted mass fermions can be employed to regularize on the lattice the fully unquenched QCD+QED theory with vanishing $\theta$-term. We discuss how the critical mass of the up and down quarks can be conveniently…
We calculate the dynamics of one and two two-level atoms interacting with the electromagnetic vacuum field in the vicinity of an optical nanofiber without making either the Born or the Markov approximations. We use a constant dielectric…
We consider the leading post-Newtonian and quantum corrections to the non-relativistic scattering amplitude of charged spin-1/2 fermions in the combined theory of general relativity and QED. The coupled Dirac-Einstein system is treated as…
Estimating the relative alignment between the frontier molecular orbitals that dominates the charge transport through single-molecule junctions represents a challenge for theory. This requires approaches beyond the widely employed framework…
We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC variationally determines the coupled cluster amplitudes and also…
The iterative qubit coupled cluster (iQCC) method is a systematic variational approach to solve the electronic structure problem on universal quantum computers. It is able to use arbitrarily shallow quantum circuits at expense of iterative…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
Accurate electronic structure calculations are essential in modern materials science, but strongly correlated systems pose a significant challenge due to their computational cost. Traditional methods, such as complete active space…
Projection-based embedding offers a simple framework for embedding correlated wavefunction methods in density functional theory. Partitioning between the correlated wavefunction and density functional subsystems is performed in the space of…
In the framework of semiclassical theory the universal properties of quantum systems with classically chaotic dynamics can be accounted for through correlations between partner periodic orbits with small action differences. So far, however,…
For studying the group theoretical classification of the solutions of the density functional theory in relativistic framework, we propose quantum electrodynamical density-matrix functional theory (QED-DMFT). QED-DMFT gives the energy as a…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
In a series of two articles, we propose a comprehensive mathematical framework for Coupled-Cluster-type methods. These methods aim at accurately solving the many-body Schrodinger equation. In this first part, we rigorously describe the…
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…
Understanding physical properties of quantum emitters strongly interacting with quantized electromagnetic modes is one of the primary goals in the emergent field of waveguide quantum electrodynamics (QED). When the light-matter coupling…
Quantum mechanical effects at the macroscopic level were first explored in Josephson junction-based superconducting circuits in the 1980's. In the last twenty years, the emergence of quantum information science has intensified research…
Sample-based quantum diagonalization (SQD) is a hybrid quantum-classical algorithm for estimating ground-state energies in electronic-structure calculations. It uses a quantum processor as a sampler to construct a variational subspace, with…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
Ab initio quantum chemistry calculations for systems with large active spaces are notoriously difficult and cannot be successfully tackled by standard methods. In this letter, we generalize a Green's function QM/QM embedding method called…
Systems with the quantum numbers of up to twelve charged and neutral pseudoscalar mesons, as well as one-, two-, and three-nucleon systems, are studied using dynamical lattice quantum chromodynamics and quantum electrodynamics (QCD+QED)…