Related papers: Natural orbitals for the no-core configuration int…
The optically induced oscillatory response of a spherical two-component, shell-core structured, nanoparticle by nodeless elastic vibrations of soft peripheral shell against hard and dynamically immobile inner core is considered. The…
We show how to extract the orbital contribution to the transport eigenchannels from a first-principles quantum transport calculation in a nanoscopic conductor. This is achieved by calculating and diagonalizing the first-principles…
In the earlier unitary-model-operator approach (UMOA), one-body correlations have been taken into account approximately by the diagonalization of unitary-transformed Hamiltonians in the $0p0h$ and $1p1h$ space. With this prescription, the…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
Using equations of motion accurate to the third post-Newtonian (3PN) order (O(v/c)^6 beyond Newtonian gravity), we derive expressions for the total energy E and angular momentum J of the orbits of compact binary systems (black holes or…
Although the modern shell-model picture of atomic nuclei is built from single-particle orbits with good total angular momentum $j$, leading to $j$-$j$ coupling, phenomenological models suggested decades ago that for $0p$-shell nuclides a…
The rapid falloff of the oscillator functions at large radius (Gaussian asymptotics) makes them poorly suited for the description of the asymptotic properties of the nuclear wave function, a problem which becomes particularly acute for halo…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
We extend the natural orbital impurity solver [PRB 90, 085102 (2014)] to finite temperatures and apply it to calculate spectral and transport properties of correlated electrons within the dynamical mean-field theory. First, we benchmark our…
The main problem is to understand and to find periodic symmetric orbits in the $n$-body problem, in the sense of finding methods to prove or compute their existence, and more importantly to describe their qualitative and quantitative…
A method to calculate the hole spectral function in the discrete part of the spectrum is suggested within the natural orbital representation of the one-body density matrix of $A$-nucleon system using its relationship with the overlap…
Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…
We consider the excitation of the inertial modes of a uniformly rotating fully convective body due to a close encounter with another object. This could lead to a tidal capture or orbital circularisation depending on whether the initial…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
We perform \textit{ab initio} nuclear lattice calculations of the neutron-rich carbon and oxygen isotopes using high-fidelity chiral interactions. We find good agreement with the observed binding energies and compute correlations associated…
A simple procedure is developed to determine orbital elements of an object orbiting in a central force field which contribute more than three independent celestial positions. By manipulation of formal three point Gauss method of orbit…
We derive an automatic procedure for generating a set of highly localized, non-orthogonal orbitals for linear scaling quantum Monte Carlo calculations. We demonstrate the advantage of these orbitals in calculations of the total energy of…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
The current work presents a new single-reference method for capturing at the same time the static and dynamic electron correlation. The starting-point is a determinant wavefunction formed with natural orbitals obtained from a new…
The use of plane wave approximation in molecular orbital tomography via high-order harmonic generation has been questioned since it was proposed, owing to the fact that it ignores the essential property of the continuum wave function. To…