Related papers: Fermi-L\"owdin orbital self-interaction correction…
A novel method for complex fluid-structure interaction (FSI) involving large structural deformation and motion is proposed. The new approach is based on a hybrid fluid formulation that combines the advantages of purely Eulerian (fixed-grid)…
We explore the possible existence of light $\phi$-mesic nuclei using HAL QCD $\phi N$ interactions for the $^2S_{1/2}$ and $^4S_{3/2}$ channels. Particularly, using the Faddeev formalism in configuration space, the $\phi NN$ system, and…
According to the modern paradigms of software engineering, standard tasks are best accomplished by reusable open source libraries. We describe OpenOrbitalOptimizer: a reusable open source C++ library for the iterative solution of coupled…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
We formulate the exact Wilsonian renormalization group for a system of interacting fermions on a lattice. The flow equations for all vertices of the Wilson effective action are expressed in form of the Polchinski equation. We apply this…
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…
In this work, we develop a new orbital optimization approach, perturbative Super-CI (Super-CIPT), for the two-component complete active space self-consistent field (2C-CASSCF) method. By variationally optimizing spinor orbitals and…
Excited electronic states of molecules and solids play a fundamental role in fields such as catalysis and electronics. In electronic structure calculations, excited states typically correspond to saddle points on the surface described by…
The systematic of the spontaneous fission half-lives for the nuclei $^{242-262}$Fm and $^{250-260}$No is analyzed, within a least action scheme, with the parametrization D1M of the Gogny energy density functional. The properties of the…
The method of increments and frozen natural orbital (MI-FNO) framework is introduced to help expedite the application of noisy, intermediate-scale quantum~(NISQ) devices for quantum chemistry simulations. The MI-FNO framework provides a…
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…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
We consider gradient descent and quasi-Newton algorithms to optimize the full configuration interaction (FCI) ground state wavefunction starting from an arbitrary reference state $|0 \rangle$. We show that the energies obtained along the…
A novel unconstrained optimization model named weighted trace-penalty minimization (WTPM) is proposed to address the extreme eigenvalue problem arising from the Full Configuration Interaction (FCI) method. Theoretical analysis shows that…
We propose a simplification of the Optimized Effective Potential (OEP) applied to the Self Interaction Correction (SIC) scheme of Density Functional Theory (DFT). The new scheme fulfills several key formal properties and turns out to be…
This paper presents a method for robot self-recognition and self-adaptation through the analysis of the contact between the robot end effector and its surrounding environment. Often, in off-line robot programming, the idealized robotic…
Selective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion. While a recently proposed neural-network-assisted approach…
In this work, atomic calculations were performed within the local-density and generalized-gradient approximations of exchange and correlation density functionals within density-functional theory to provide accurate periodic trends of first…
We consider the normal phase of a strongly interacting Fermi gas, which can have either an equal or an unequal number of atoms in its two accessible spin states. Due to the unitarity-limited attractive interaction between particles with…
We present a new, non-variational orbital-optimization scheme for the Antisymmetric Product of one-reference orbital Geminal wave function. Our approach is motivated by the observation that an orbital-optimized seniority-zero configuration…