Related papers: Ab Initio Effective One-Electron Potential Operato…
Spurred by the recent complete determination of the weak currents in two-nucleon systems up to ${\cal O}(Q^3)$ in heavy-baryon chiral perturbation theory, we carry out a parameter-free calculation of the threshold $S$-factors for the solar…
We present an effective field theory (EFT) for a model-independent description of deformed atomic nuclei. In leading order this approach recovers the well-known results from the collective model by Bohr and Mottelson. When higher-order…
The empirical valence bond (EVB) method [J. Chem. Phys. 52, 1262 (1970)] has always embodied charge transfer processes. The mechanism of that behavior is examined here and recast for use as a new empirical potential energy surface for…
Objective: Inclusion of individualised electrical conductivities of head tissues is crucial for the accuracy of electrical source imaging techniques based on electro/magnetoencephalography and the efficacy of transcranial electrical…
This work is devoted to the development of an efficient and robust technique for accurate capturing of the electric field in multi-material problems. The formulation is based on the finite element method enriched by the introduction of…
Energy-Based Models (EBMs) have proven to be a highly effective approach for modelling densities on finite-dimensional spaces. Their ability to incorporate domain-specific choices and constraints into the structure of the model through…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
I explore the form of the effective interaction in harmonic-oscillator-based effective theory (HOBET) in next-to-next-to-next-to-leading order (N3LO). As the included space in a HOBET (as in the shell model) is defined by the oscillator…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
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…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…
The rigorous description of correlated quantum many-body systems constitutes one of the most challenging tasks in contemporary physics and related disciplines. In this context, a particularly useful tool is the concept of effective pair…
The reported new algorithm determines the exact exchange potential v_x in a iterative way using energy and orbital shifts (ES, OS) obtained - with finite-difference formulas - from the solutions (occupied orbitals and their energies) of the…
We present a generalized formulation of the Optimized Effective Potential (OEP) approach to the Self Interaction Correction (SIC) problem in Time Dependent (TD) Density Functional Theory (DFT). The formulation relies on the introduction of…
The application of the effective field theory (EFT) method to nuclear systems is reviewed. The roles of degrees of freedom, QCD symmetries, power counting, renormalization, and potentials are discussed. EFTs are constructed for various…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
As a generalization of integer-order calculus, fractional calculus has seen tremendous applications in the past few years especially in the description of anomalous viscoelastic properties, transport processes in complex media as well as in…
We present a new set of correlation-consistent effective core potentials (ccECPs) for selected heavy $s$, $p$, $d$, and $f$-block elements significant in materials science and chemistry (Rb, Sr, Cs, Ba, In, Sb, Pb, Ru, Cd, La, Ce, and Eu).…
The method of effective field theories (EFTs) is developed for the scattering of two particles at wavelengths which are large compared to the range of their interaction. It is shown that the renormalized EFT is equivalent to the effective…
The electromagnetic charge operator in a two-nucleon system is derived in chiral effective field theory ($\chi$EFT) up to order $e\, Q$ (or N4LO), where $Q$ denotes the low-momentum scale and $e$ is the electric charge. The specific form of…