Related papers: Why are diffuse atomic orbitals needed for accurat…
The one-particle reduced density matrix functional theory in its natural orbital functional (NOF) version is used to study strongly correlated electrons. We show the ability of the Piris NOF 7 (PNOF7) to describe non-dynamic correlation…
Carrier frequency offset estimation (CFOE) is a critical stage in modern coherent optical communication systems. Although conventional all-digital techniques perform reliably in typical fiber-optic communication links, CFOE often becomes a…
We present model-assisted density fitting (MADF) basis set generator, an algorithm for generating primitive atomic Gaussian density fitting (DF) basis sets (DFBSs) from a contracted Gaussian orbital basis set (OBS). The MADF algorithm…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
Experiment Directed Simulations (EDS) is a method within a class of techniques seeking to improve molecular simulations by minimally biasing the system Hamiltonian to reproduce certain experimental observables. In a previous application of…
The current work presents a natural orbital functional (NOF) for electronic systems with any spin value independent of the external potential being considered, that is, a global NOF (GNOF). It is based on a new two-index reconstruction of…
Rapid access to accurate equation-of-state (EOS) data is crucial in the warm-dense matter regime, as it is employed in various applications, such as providing input for hydrodynamic codes to model inertial confinement fusion processes. In…
The Quantum Approximate Optimization Algorithm and its generalization to Quantum Alternating Operator Ansatz (QAOA) is a promising approach for applying quantum computers to challenging problems such as combinatorial optimization and…
We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…
Channel estimation is of critical importance in millimeter-wave (mmWave) multiple-input multiple-output (MIMO) systems. Due to the use of large antenna arrays, low-complexity mmWave specific channel estimation algorithms are required. In…
Traditional elastic wavefield separation methods, while accurate, often demand substantial computational resources, especially for large geological models or 3D scenarios. Purely data-driven neural network approaches can be more efficient,…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
The functional determinant approach (FDA) is a simple method to compute exactly certain observables for ideal quantum systems and has been successfully applied to the Fermi polaron problem to obtain the dynamical overlap and spectral…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and…
The spherical-harmonics expansion is a mathematically rigorous procedure and a powerful tool for the representation of potential energy surfaces of interacting molecular systems, determining their spectroscopic and dynamical properties,…
Molecular simulation technologies have afforded researchers a unique look into the nanoscale interactions driving physical processes. However, a limitation for molecular dynamics (MD) simulations is that they must be performed on…
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…
Empirically correlated density matrices of N-electron systems are investigated. Exact closed-form expressions are derived for the one- and two-electron reduced density matrices from a general pairwise correlated wave function. Approximate…
The decomposition of an image into a linear combination of digitised basis functions is an everyday task in astronomy. A general method is presented for performing such a decomposition optimally into an arbitrary set of digitised basis…