Related papers: 5- and 6-membered rings: A natural orbital functio…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
This work studies machine learning for electron density prediction, which is fundamental for understanding chemical systems and density functional theory (DFT) simulations. To this end, we introduce the Gaussian plane-wave neural operator…
The possibility to use functionals of occupation numbers and natural orbitals for interacting fermions is discussed as an alternative to multi-reference energy density functional method. An illustration based on the two-level Lipkin model…
We present a new non-adiabatic ring polymer molecular dynamics (NRPMD) method based on the spin mapping formalism, which we refer to as the spin-mapping NRPMD (SM-NRPMD) approach. We derive the path-integral partition function expression…
Using the method of superbosonization we consider a model of a random magnetic field (RMF) acting on both orbital motion and spin of electrons in two dimensions. The method is based on exact integration over one particle degrees of freedom…
The quantum superposition principle has been extensively utilized in the quantum mechanical description of the bonding phenomenon. It explains the emergence of delocalized molecular orbitals and provides a recipe for the construction of…
The magnetic and electrical properties of nitrogen doped diamond system have been studied within the framework of a density functional theoretical approach. Spin-polarised calculations reveal that only the nitrogen doped system with…
Symmetry, where certain features remain invariant under geometric transformations, can often serve as a powerful prior in designing convolutional neural networks (CNNs). While conventional CNNs inherently support translational equivariance,…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
The debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The experimentally determined magnetic moments are large, approximately 3 Bohr magnetons,…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted,…
The main source of reduced nitrogen for living things comes from nitrogenase, which converts N2 to NH3 at the FeMo-cofactor (FeMo-co). Because of its role in supporting life, the uncertainty surrounding the catalytic cycle, and its…
Correlated electron molecular orbital (CEMO) materials host emergent electronic states built from molecular orbitals localized over clusters of transition metal ions, yet have historically been discovered sporadically and generally been…
In heavy-fermion compounds, the dual character of $f$ electrons underlies their rich and often exotic properties like fragile heavy quasipartilces, variety of magnetic orders and unconventional superconductivity. 5$f$-electron actinide…
The account of electron correlation and its efficient separation into dynamic and nondynamic parts plays a key role in the development of computational methods. In this paper we suggest a physically-sound matrix formulation to split…
Organometallic clusters based on transition metal atoms are interesting because possible applications in spintronics and quantum information. In addition to the enhanced magnetism at the nanoscale, the organic ligands may provide a natural…
Orbital-free density functional theory (OFDFT) offers a challenging way of electronic-structure calculations scaled as $\mathcal{O}(N)$ computation for system size $N$. We here develop a scheme of the OFDFT calculations based on the…
Natural orbital theory is a computationally useful approach to the few and many-body quantum problem. While natural orbitals are known and applied since many years in electronic structure applications, their potential for time-dependent…
We report a first-principles study of the electronic structure of functionalized graphene nano-ribbon (aGNRs-f) by organic functional group (CH2C6H5) and find that CH2C6H5 functionalized group does not produce any electronic states in the…