Related papers: A Complete Active Space Self-Consistent Field appr…
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application…
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…
Fragmentation methods applied to multireference wave functions constitute a road towards the application of highly accurate ab initio wave function calculations to large molecules and solids. However, it is important for reproducibility and…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
The development of reliable ab initio methods for light-matter strong coupling is necessary for a deeper understanding of molecular polaritons. The recently developed strong coupling quantum electrodynamics Hartree-Fock model (SC-QED-HF)…
Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF,…
The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular problems. The limitation of the approach is generally given…
Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitation energies of molecules in complex environments, especially…
We briefly review recent theoretical and simulation studies of charged colloidal dispersions in alternating electric fields (AC fields). The response of single colloid to an external field can be characterized by a complex polarizability,…
We present a new ab initio approach to study molecules containing heavy atoms strongly interacting with quantum fields in optical devices. The theory has been derived from the relativistic quantum electrodynamics (QED) introducing the…
Collective light-matter interactions have been used to control chemistry and energy transfer, yet accessible approaches that combine ab initio methodology with large many-body quantum optical systems are missing due to the fast increase in…
We present our successful implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) for electronic and bosonic amplitudes, covering both individual and mixed excitation processes…
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalization group (DMRG). Still, an accurate description of the…
The multiscale model combining the multiconfigurational self-consistent field (MCSCF) method with the fully atomistic polarizable Fluctuating Charges (FQ) force field (J. Chem. Theory Comput. 2024, 20, 9954-9967) is here extended to the…
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…
In this work we describe the Correlative Method of Unsymmetrized Self-Consistent Field (CUSF). This method is based on a set of nonlinear integrodifferential equations for the one-particle configurational distribution functions and for the…
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)…
Recent studies have utilized AC fields and electrochemical reactions in multicomponent electrolyte solutions to control colloidal assembly. However, theoretical investigations have thus far been limited to binary electrolytes and have…
Modern ultra-intense laser facilities can generate electromagnetic fields strong enough to accelerate particles to near-light speeds over micron-scale distances and also approach the QED critical field, resulting in highly nonlinear and…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…