Related papers: Advances in Approximate Natural Orbital Functional…
Background: An electron localization function was originally introduced to visualize bond structures in molecules. It became a useful tool to describe electron configurations in atoms, molecules and solids. In nuclear physics, a nucleon…
This paper explores the problem of analytically approximating the orbital state for a subset of orbits in a rotating potential with oblateness and ellipticity perturbations. This is done by isolating approximate differential equations for…
We introduce a new method for representing the low energy subspace of a bosonic field theory on the qubit space of digital quantum computers. This discretization leads to an exponentially precise description of the subspace of the…
We present recent developments of the NTChem program for performing large scale hybrid Density Functional Theory calculations on the supercomputer Fugaku. We combine these developments with our recently proposed Complexity Reduction…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
The original formulation (Phys. Rev. Lett. 119, 063002, 2017) of the natural orbital functional - second-order M{\o}ller-Plesset (NOF-MP2) method is based on the MP2 that uses the canonical Hartree-Fock molecular orbitals. The current work…
The $\Delta$NO two-electron density matrix (2-RDM) and energy expression are derived from a multideterminantal wave function. The approximate $\Delta$NO 2-RDM is combined with an on-top density functional and a double-counting correction to…
Technological progress in material synthesis, as well as artificial realization of condensed matter scenarios via ultra-cold atomic gases in optical lattices or epitaxial growth of thin films, is opening the gate to investigate a plethora…
We use projector operators to correct the Kohn-Sham Hamiltonian of density functional theory (KS-DFT) so that the resulting mean-field scheme yields, in finite systems, virtual orbitals and energy gaps in better agreement with those…
Designing effective neural networks requires tuning architectural elements. This study integrates fractional calculus into neural networks by introducing fractional order derivatives (FDO) as tunable parameters in activation functions,…
Dynamic properties of fermionic systems, like contollability, reachability, and simulability, are investigated in a general Lie-theoretical frame for quantum systems theory. Observing the parity superselection rule, we treat the fully…
Non-relativistic effective field theories (NREFTs) play a crucial role in various areas of physics, from cold atom experiments to cosmology. In this paper, we present a systematic framework for deriving NREFTs from relativistic theories…
We present a reduced density operator for electronically open molecules by explicitly averaging over the environmental degrees of freedom of the composite Hamiltonian. Specifically, we include the particle-number non-conserving…
The leading terms in the large-$R$ asymptotics of the functional of the one-electron reduced density matrix for the ground-state energy of the H$_2$ molecule with the internuclear separation $R$ is derived thanks to the solution of the…
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…
A new field of numerical astrophysics is introduced which addresses the solution of large, multidimensional structural or slowly-evolving problems (rotating stars, interacting binaries, thick advective accretion disks, four dimensional…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…
The development of systematic effective field theories (EFTs) for nuclear forces and advances in solving the nuclear many-body problem have greatly improved our understanding of dense nuclear matter and the structure of finite nuclei. For…