相关论文: Are natural orbitals useful for generating an effi…

We present the coupled-cluster singles and doubles method formulated in terms of truncated pair-natural orbitals (PNO) that are optimized to minimize the effect of truncation. Compared to the standard ground-state PNO coupled-cluster…

Extreme mass ratio inspirals (EMRIs), where a compact object orbits a massive black hole, are a key source of gravitational waves for the future Laser Interferometer Space Antenna (LISA). Due to their small mass ratio, ($\epsilon \sim…

Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is proposed to boost the power of existing FCI solvers to pursue the…

We investigate the properties of natural orbitals and their occupation numbers of the ground state of two non-interacting anyons characterised by the fractional statistics parameter $\alpha$ and confined in a harmonic trap. We work in the…

We consider the susceptibility function Psi(z) of a piecewise expanding unimodal interval map f with unique acim mu, a perturbation X, and an observable phi. Combining previous results (deduced from spectral properties of Ruelle transfer…

We derive a semiclassical trace formula for a symmetry reduced part of the spectrum in axially symmetric systems. The classical orbits that contribute are closed in (\rho,z,p_\rho,p_z) and have p_\phi = m\hbar where m is the azimuthal…

We explore the impact of optimizations of the single-particle basis on the convergence behavior and robustness of ab initio no-core shell model calculations. Our focus is on novel basis sets defined by the natural orbitals of a correlated…

We describe the implementation of orbital optimization for the models in the perfect pairing hierarchy [Lehtola et al, J. Chem. Phys. 145, 134110 (2016)]. Orbital optimization, which is generally necessary to obtain reliable results, is…

To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncated spherical waves (TSWs). The contraction minimizes the…

A variational method for many electron system is applied to momentum distribution calculations. The method uses a generating two-electron geminal and the amplitudes of the occupancies of one particle natural orbitals as variational…

We present an accurate and computationally efficient first-principles methodology to calculate the natural optical activity. Our approach is based on the long-wave density-functional perturbation theory and includes self-consistent field…

In this paper we propose the idea of expanding the space of variations in standard variational calculations for the energy by considering the wave function $\psi$ to be a functional of a set of functions $\chi: \psi = \psi[\chi]$, rather…

Axions can be described by a relativistic field theory with a real scalar field $\phi$ whose self-interaction potential is a periodic function of $\phi$. Low-energy axions, such as those produced in the early universe by the vacuum…

The singular part of the \textit{operator product expansion} (OPE) of a pair of \textit{globally conformal invariant} (GCI) scalar fields $\phi$ of (integer) dimension $d$ can be written as a sum of the 2-point function of $\phi$ and $d-1$…

We present an open-shell frozen natural orbital (FNO) approach, which utilizes the second-order Z-averaged perturbation theory (ZAPT2), to reduce the restricted opten-shell Hartree-Fock virtual space size with controllable accuracy. Our…

Periodic orbits are fundamental to understand the dynamics of nonlinear systems. In this work, we focus on two aspects of interest regarding periodic orbits, in the context of a dissipative mapping, derived from a prototype model of a…

The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…

The natural occupation numbers of fermionic systems are subject to non-trivial constraints, which include and extend the original Pauli principle. A recent mathematical breakthrough has clarified their mathematical structure and has opened…

We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…

A recent modification of the Perdew-Zunger self-interaction-correction (SIC) to the density-functional formalism (Pederson, Ruzsinszky, Perdew) has provided a framework for explicitly restoring unitary invariance to the expression for the…