Related papers: Muffin Tin Orbitals of Arbitrary Order
In this work we propose two new, closely related, efficient basis sets for the electronic structure problem. The basis sets are based on the Muffin Tin Orbital (MTO) idea that the eigenstates of the Khon Sham (KS) Hamiltonian may we be…
By the example of sp^3-bonded semiconductors, we illustrate what 3rd-generation muffin-tin orbitals (MTOs) are. We demonstrate that they can be downfolded to smaller and smaller basis sets: sp^3d^10,sp^3, and bond orbitals. For isolated…
Leveraging ab initio data at scale has enabled the development of machine learning models capable of extremely accurate and fast molecular property prediction. A central paradigm of many previous works focuses on generating predictions for…
We report resonant x-ray scattering data of the orbital and magnetic ordering at low temperatures at the Mn $L_{\rm 2,3}$ edges in \lsmo. The orderings display complex energy features close to the Mn absorption edges. Systematic modeling…
Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…
The effective Hamiltonian for perovskite titanates is derived by taking into account the three-fold degeneracy of $t_{2g}$ orbitals and the strong electron-electron interactions. The magnetic and orbital ordered phases are studied in the…
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…
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…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
The essential features of a full potential electronic structure method using Linear Muffin-Tin Orbitals (LMTOs) are presented. The electron density and potential in the this method are represented with no inherent geometrical approximation.…
The scattering determinant for the scattering of waves from several obstacles is considered in the case of elastic solids with voids. The multi-scattering determinant displays contributions from periodic ray-splitting orbits. A discussion…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
The most popular electronic structure method, the linear muffin-tin orbital method (LMTO), in its full-potential (FP) and relativistic forms has been extended to calculate the spectroscopic properties of materials form first principles,…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
The analytic energy gradients in the atomic orbital representation have recently been published (J. Chem. Phys. 146, 014102, 2017) within the framework of the natural orbital functional theory (NOFT). We provide here an alternative…
Using the complete orthonormal basis sets of nonrelativistic and quasirelativistic orbitals introduced by the author in previous papers for particles with arbitrary spin the new analytical relations for the -component relativistic tensor…
The paper generalizes the structure of gravitational waves from orbiting spinning binaries under leading order spin-orbit coupling, as given in the work by K\"onigsd\"orffer and Gopakumar [PRD 71, 024039 (2005)] for single-spin and…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…