Related papers: Open-shell frozen natural orbital approach for qua…
We use density functional theory (DFT) with non-empirically tuned screened range-separated hybrid (SRSH) functionals to calculate the electronic properties of native zinc and oxygen vacancy point defects in ZnO, and we predict their defect…
The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…
We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and…
Background: Computationally tractable models of atomic nuclei is a long-time goal of nuclear structure physics. A flexible framework which easily includes excited states and many-body correlations is the configuration-interaction shell…
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
An improved prescription for choosing a transformed harmonic oscillator (THO) basis for use in configuration-space Hartree-Fock-Bogoliubov (HFB) calculations is presented. The new HFB+THO framework that follows accurately reproduces the…
The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited active spaces selection. In this work, we evaluate both the…
This paper proposes high-order accurate, oscillation-eliminating Hermite weighted essentially non-oscillatory (OE-HWENO) finite volume schemes for hyperbolic conservation laws. The OE-HWENO schemes apply an OE procedure after each…
We investigate the electronic structure of the transition-metal oxide YVO3 by a hybrid first-principles scheme. The density-functional theory with the local-density-approximation by using the local muffin-tin orbital basis is applied to…
This work assess the reliability of the recently proposed [Phys. Rev. Lett. 127, 233001, 2021] global natural orbital functional (GNOF) in the treatment of the strong electron correlation regime. We first use an H10 benchmark set of four…
Self-force methods can be applied in calculations of the scatter angle in two-body hyperbolic encounters, working order by order in the mass ratio (assumed small) but with no recourse to a weak-field approximation. This, in turn, can inform…
We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
Fermi-L\"owdin orbital self-interaction-correction (FLOSIC) method uses symmetric orthogonalized Fermi orbitals as localized orbitals in one-electron SIC schemes. In FLOSIC, a set of Fermi orbital descriptors (FOD) that define the FLOs is…
External non-uniform magnetic fields acting on molecules induce non-collinear spin-densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a…
This work presents an analytical perturbation method to define and study the dynamics of frozen orbits under the perturbation effects produced by the oblatness of the main celestial body. This is done using a perturbation method purely…
We present a procedure that is helpful to reduce the computational complexity of large-scale shell-model calculations, by preserving as much as possible the role of the rejected degrees of freedom in an effective approach. Our truncation is…
We present an efficient quasi-Newton orbital solver optimized to reduce the number of gradient (Fock matrix) evaluations. The solver optimizes orthogonal orbitals by sequences of unitary rotations generated by the (preconditioned)…
We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calculations in a given atomic orbital basis set (OBS) of any…
Nowaday, in study of effective interactions, more attention is devoted to single-particle properties of near-magic nuclei and bulk properties of deformed ones but quasiparticle states of the latter are rarely used so far because of…