Related papers: Cheap and near exact CASSCF with large active spac…
We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…
The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of…
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…
The exponential scaling of complete active space (CAS) and full configuration interaction (CI) calculations limits the ability of quantum chemists to simulate the electronic structures of strongly correlated systems. Herein, we present…
[Background] Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multi-reference…
In a recent work, we introduced the foundations of an orthogonally constrained complete active space self-consistent field (OC-CASSCF) framework that produces state-specific molecular orbitals for mutually orthogonal multiconfigurational…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
Finite element methods based on cut-cells are becoming increasingly popular because of their advantages over formulations based on body-fitted meshes for problems with moving interfaces. In such methods, the cells (or elements) which are…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
The combination of density functional theory (DFT) with a multiconfigurational wave function is an efficient way to include dynamical correlation in calculations with multiconfiguration self-consistent field wave functions. These methods…
Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each…
Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small fraction of the determinants of the FCI space. Here, we introduce both a…
In this paper, we present an efficient, accurate and fully Lagrangian numerical solver for modeling wave interaction with oscillating wave energy converter (OWSC). The key idea is to couple SPHinXsys, an open-source multi-physics library in…
We have combined our adaptive configuration interaction (ACI) [J.B. Schriber and F.A. Evangelista, J. Chem. Phys. 144, 161106 (2016)] with a density-fitted implementation of the second-order perturbative multireference driven similarity…
One-body reduced density matrix functional theory (RDMFT) provides an alternative to Density Functional Theory (DFT), able to treat static correlation while keeping a relatively low computation scaling. Its disadvantageous cost comes mainly…
In the pursuit of accurate descriptions of strongly correlated quantum many-body systems, dynamical mean-field theory (DMFT) has been an invaluable tool for elucidating the spectral properties and quantum phases of both phenomenological…
We derive analytical nuclear gradients for state-averaged orbital-optimized configuration interaction singles (SACIS) and its spin-projected extension (SAECIS), enabling efficient geometry optimization and minimum-energy conical…
We present a quantum-classical hybrid algorithm for calculating the ground state and its energy of the quantum many-body Hamiltonian by proposing an adaptive construction of a quantum state for the quantum-selected configuration interaction…
The multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) methods are used to provide excitation energies, radiative transition data, lifetimes, Lande g-factors, hyperfine interaction constants and…