Related papers: Advances in Approximate Natural Orbital Functional…
This work deals with the problem of strongly correlated electrons in two-dimensions (2D). We give a reduced density matrix (RDM) based tool through which the ground-state energy is given as a functional of the natural orbitals and their…
The emergence of machine learning methods in quantum chemistry provides new methods to revisit an old problem: Can the predictive accuracy of electronic structure calculations be decoupled from their numerical bottlenecks? Previous attempts…
A review is given on the foundations and applications of non-Hermitian classical and quantum physics. First, key theorems and central concepts in non-Hermitian linear algebra, including Jordan normal form, biorthogonality, exceptional…
Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…
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 present fully empirical exchange-correlation functionals to be used within reduced density matrix functional theory (RDMFT). These are of the popular J-K form, where the function of the occupation numbers that multiplies the Fock orbital…
We present an extension of the antenna subtraction formalism at NLO to include massive final state fermions. The basic ingredients to the subtraction terms, the NLO massive final-final antenna functions are derived and integrated over the…
Near-field optics is an exciting frontier of photonics and plasmonics. The tandem of strongly localized fields and enhanced emission rates offers significant opportunities for wide-ranging applications, while also creating basic questions:…
The recent progress on global optimizations of covariant energy density functionals (CEDFs) and global calculations of binding energies within the covariant density functional theory (CDFT) has been analyzed and reviewed. Recently developed…
We aim to develop novel reusable open source infrastructure [Lehtola, J. Chem. Phys. 159, 180901 (2023)] for numerical atomic orbitals (NAOs). Soft confinement potentials are typically used to force the NAO radial basis functions…
This work presents a general framework for deriving exact and approximate Newton self-consistent field (SCF) orbital optimization algorithms by leveraging concepts borrowed from differential geometry. Within this framework, we extend the…
The Poisson-Nernst-Planck (PNP) equations are one of the most effective model for describing electrostatic interactions and diffusion processes in ion solution systems, and have been widely used in the numerical simulations of biological…
This study investigates the different novel forms of the dynamical equations of a particle orbiting a rotating asteroid and the effective potential, the Jacobi integral, etc. on different manifolds. Nine new forms of the dynamical equations…
To advance the foundation of one-particle reduced density matrix functional theory (1RDMFT) we refine and relate some of its fundamental features and underlying concepts. We define by concise means the scope of a 1RDMFT, identify its…
The nearest-neighbor quantum-antiferromagnetic (AF) Heisenberg model for spin 1/2 on a two-dimensional square lattice is studied in the auxiliary-fermion representation. Expressing spin operators by canonical fermionic particles requires a…
This report provides a brief review of recently developed extended framework for fundamental physics, designated as Quantum Field Mechanics and including causally complete and intrinsically unified theory of explicitly emerging elementary…
A summary of recent work related to the calculation of loop quantum gravity induced corrections to standard particle (photons and spin 1/2 fermions) dynamics in flat space is presented. Stringent bounds upon the parameters characterizing…
We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic orbital-free Density Functional Theory (OF-DFT) calculations. In particular, we rewrite the constrained minimization problem of OF-DFT as a…
The problem of a compact binary system whose components move on circular orbits is addressed using two different approximation techniques in general relativity. The post-Newtonian (PN) approximation involves an expansion in powers of…
Functionals (i.e. functions of functions) are widely used in quantum field theory and solid-state physics. In this paper, functionals are given a rigorous mathematical framework and their main properties are described. The choice of the…