Related papers: QED-SCF, MCSCF and Coupled-cluster Methods in Quan…
Recent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double and perturbative triples excitations and fixed-node diffusion Monte Carlo, calls for systematic examination of possible sources of…
We consider nucleon-nucleon interactions from chiral effective field theory applying the N/D method. The case of coupled partial waves is now treated, extending Ref. [1] where the uncoupled case was studied. As a result three N/D…
We derive a (Wilsonian) effective field theory of QCD at finite density by integrating out the states in the Dirac sea when the chemical potential $\mu\gg\Lambda_{\rm QCD}$. The quark-gluon coupling is effectively (1+1)-dimensional and the…
In Coupled-Cluster (CC) theory, unphysical complex energies may arise in the presence of strong magnetic fields, near conical intersections, or in systems exhibiting complex Abelian point group symmetries. This issue originates from the…
We investigate the nucleon-nucleon interaction by using the meson exchange model and the two body Dirac equations of constraint dynamics. This approach to the two body problem has been successfully tested for QED and QCD relativistic bound…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
Scalable quantum-classical embedding is essential for chemically meaningful simulations on near-term NISQ hardware. Using QDFT, we show systematic recovery of correlation energy relative to the DFT baseline, benchmarked against CCSD in a…
Immense interest in quantum computing has prompted development of electronic structure methods that are suitable for quantum hardware. However, the slow pace at which quantum hardware progresses, forces researchers to implement their ideas…
The dual-kinetic-balance (DKB) finite basis set method for solving the Dirac equation for hydrogen-like ions [V. M. Shabaev et al., Phys. Rev. Lett. 93, 130405 (2004)] is extended to problems with a non-local spherically-symmetric…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
Mixed quantum/classical theory (MQCT) for the treatment of rotationally inelastic transitions during collisions of two identical molecules, described either as indistinguishable or distinguishable partners, is reviewed. The treatment of two…
We present our computational implementation of the equation-of-motion (EOM) coupled-cluster (CC) singles, doubles, and triples (SDT) method for computing doubly ionized (DIP) and two-electron attached (DEA) states within Q-CHEM. These…
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…
We present OBDF-SQD, a hybrid quantum-classical method that combines one-body downfolding~(OBDF) based on one-body M\o{}ller--Plesset second-order perturbation theory (OBMP2) with sample-based quantum diagonalization~(SQD) for use in…
Quantum electrodynamics (QED) is a cornerstone of particle physics and also finds diverse applications in condensed matter systems. Despite its significance, the dynamics of quantum electrodynamics under a quantum quench remains…
We develop a superoperator coupled cluster method for nonequilibrium open many-body quantum systems described by the Lindblad master equation. The method is universal and applicable to systems of interacting fermions, bosons or their…
We propose a geometry-specific, mode-selective quantization scheme in coupled field-emitter systems which makes it easy to include material and geometrical properties, intrinsic losses as well as the positions of an arbitrary number of…
We present, to the best of our knowlegde, the first attempt to exploit the supercomputer platform for quantum chemical density matrix renormalization group (QC-DMRG) calculations. We have developed the parallel scheme based on the in-house…
We discuss diagrammatic modifications to the coupled cluster doubles (CCD) equations, wherein different groups of terms out of rings, ladders, crossed-rings and mosaics can be removed to form approximations to the coupled cluster method, of…
Five time-dependent orbital optimized coupled-cluster (TD-ooCC) methods, of which four can converge to the complete active space self-consistent-field method, are presented for fermion-mixtures with arbitrary fermion kinds and numbers.…