Related papers: Comparing real-time coupled cluster methods throug…
The time-dependent restricted-active-space self-consistent-field singles (TD-RASSCF-S) method is presented for investigating TD many-electron dynamics in atoms and molecules. Adopting the SCF notion from the muticonfigurational TD…
Classical simulations of quantum circuits are vital for assessing potential quantum advantage and benchmarking devices, yet they require sophisticated methods to avoid the exponential growth of resources. Tensor network approaches, in…
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…
Many-body quantum systems, under suitable conditions, exhibit time-translation symmetry breaking and settle in a discrete time crystalline (DTC) phase -- an out-of-equilibrium quantum phase of matter. The defining feature of DTC is a robust…
This paper presents a detailed evaluation of the envelope-tracking adaptive integral method (ET-AIM), an FFT-accelerated algorithm for analyzing electromagnetic scattering. ET-AIM is used to solve progressively more complex benchmark…
We revisit Kohn-Sham time-dependent density-functional theory (TDDFT) equations and show that they derive from a canonical Hamiltonian formalism. We use this geometric description of the TDDFT dynamics to define families of symplectic…
Reduced density matrix functional theory (RDMFT) and coupled cluster theory restricted to paired double excitations (pCCD) are emerging as efficient methodologies for accounting for the so-called non-dynamic electronic correlation effects.…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling…
Time-dependent basis reduced order models (TDB ROMs) have successfully been used for approximating the solution to nonlinear stochastic partial differential equations (PDEs). For many practical problems of interest, discretizing these PDEs…
The time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method is formulated based on the TD variational principle. In analogy with the configuration-interaction singles (CIS), singles-and-doubles (CISD),…
We present a wavefunction methodology to account for finite temperature initial conditions in the quantum Rabi model. The approach is based on the Davydov-Ansatz together with a statistical sampling of the canonical harmonic oscillator…
We propose a framework to learn the time-dependent Hartree-Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Though the entire TDHF Hamiltonian, including the inter-electronic potential, can be…
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calculation of ionization potential (IP), electron affinity (EA)…
The similarity transformed equation of motion coupled cluster (STEOM-CC) method is benchmarked against CC3 and EOM-CCSDT-3 for a large test set of valence excited states of organic molecules studied by Schreiber et al. [M. Schreiber, M.R.…
In this paper, we present a method for the Hamiltonian simulation in the context of eigenvalue estimation problems which improves earlier results dealing with Hamiltonian simulation through the truncated Taylor series. In particular, we…
Non-equilibrium Rydberg gases exhibit exotic many-body phases stabilized by the interplay of coherent interactions and dissipation. Strong Rydberg interactions drive sustained limit cycle oscillations, whose robustness, long-range temporal…
We formulate a parity-mixed coupled-cluster (PM-CC) approach for high-precision calculations of parity non-conserving amplitudes in mono-valent atoms. Compared to the conventional formalism which uses parity-proper (PP) one-electron…
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…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…