相关论文: H$_4$: A Challenging System For Natural Orbital Fu…

Formation of interstellar complex organic molecules is currently thought to be dominated by the barrierless coupling between radicals on the interstellar icy grain surfaces. Previous standard DFT results on the reactivity between CH$_3$ and…

It is believed that the density functional theory (DFT) describes most elements with s, p and d orbitals very well, except some materials that having strongly localized and correlated valence electrons. In this work, we find that the widely…

A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissociation. Its 1RDM functional part, a pair density functional,…

Multiconfiguration expansions frequently target valence correlation and correlation between valence electrons and the outermost core electrons. Correlation within the core is often neglected. A large orbital basis is needed to saturate both…

In this article we study 3D non-Hermitian higher-order Dirac semimetals (NHHODSMs). Our focus is on $C_4$-symmetric non-Hermitian systems where we investigate inversion ($\mathcal{I}$) or time-reversal ($\mathcal{T}$) symmetric models of…

We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…

The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate…

Under the Franck-Condon approximation, we systematically validated the performance of density functional theory (DFT) and the effects of anharmonicity in simulating C/N/O K-edge vibrationally-resolved X-ray spectra of common diatomic…

The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used…

Electronic structure theory calculations offer an understanding of matter at the quantum level, complementing experimental studies in materials science and chemistry. One of the most widely used methods, density functional theory (DFT),…

We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…

In this article, density functional theory (DFT) and natural bond orbital (NBO) calculations are performed to understand experimental observations of dissociative electron attachment (DEA) to SO$_2$. The molecular structure, fundamental…

Accurate modeling of gravitational waveforms from compact binary coalescences remains central to gravitational-wave (GW) astronomy. Post-Newtonian (PN) approximations capture the early inspiral dynamics analytically but break down near…

We report on strong dipole transitions to 3d orbitals of neighboring Co atoms in the Co 1s x-ray absorption pre-edge. They are revealed by applying high-resolution resonant x-ray emission spectroscopy (RXES) to compounds containing CoO6…

Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…

We introduce 1-RDMFT in the canonical ensemble and then proceed to approximate the interacting ensemble by a non-interacting ensemble that maximizes the entropy, independently of temperature. Bosonic and Fermionic Sinkhorn algorithms are…

We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…

Nonlinear responses in condensed matter are intensively studied because they provide rich information about materials and hold the possibility of being applied in diodes or high-frequency optical devices. While nonlinear responses in…

This study examines several techniques to improve the efficiency of the linearized multireference driven similarity renormalization group truncated to one- and two-body operators [MR-LDSRG(2)]. We propose a sequential MR-LDSRG(2)…

The analytic energy gradients with respect to nuclear motion are derived for natural orbital functional (NOF) theory. The resulting equations do not require to resort to linear-response theory, so the computation of NOF energy gradients is…