Related papers: A new multi-center approach to the exchange-correl…
Estimating parameters of mixture model has wide applications ranging from classification problems to estimating of complex distributions. Most of the current literature on estimating the parameters of the mixture densities are based on…
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged…
We present the bond-calculus, a process algebra for modelling biological and chemical systems featuring nonlinear dynamics, multiway interactions, and dynamic bonding of agents. Mathematical models based on differential equations have been…
A well-known connection between the magnetic susceptibility and the effective exchange parameter is analyzed. It is shown that all current computational schemes use a long-wave approximation which is suitable only for localized moments…
We employ the Unitary Correlation Operator Method (UCOM) to construct correlated, low-momentum matrix elements of realistic nucleon-nucleon interactions. The dominant short-range central and tensor correlations induced by the interaction…
An innovative technique, called conversion, is introduced to model circumferential cracks in thin cylindrical shells. The semi-analytical finite element method is applied to investigate the modal deformation of the cylinder. An element…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
Many of the important phases observed in twisted transition metal dichalcogenide homobilayers are driven by short-range interactions, which should be captured by a local tight binding description since no Wannier obstruction exists for…
We calculate the transverse effective charges of zincblende compound semiconductors using Harrison's tight-binding model to describe the electronic structure. Our results, which are essentially exact within the model, are found to be in…
We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This…
This work presents a method for the ab initio calculation of isotope shift in atoms and ions with one valence electron above closed shells. As a zero approximation we use relativistic Hartree-Fock and then calculate correlation corrections.…
We study the two-body problem of the ultracold fermionic alkaline-earth (like) atoms in the electronic $^1$S$_0$ state ($g$-state) and $^3$P$_0$ state ($e$-state), which are confined in a quasi-one-dimensional (quasi-1D) tube. In addition,…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
Complex molecules and mesoscopic structures are naturally described by general networks of elementary building blocks and tight-binding is one of the simplest quantum model suitable for studying the physical properties arising from the…
Analytical expressions for the exchange interaction between $J$-multiplets of interacting metallic centers are derived on the basis of a complete electronic model. A common belief that this interaction can be approximated by an isotropic…
The accurate prediction of protein-ligand binding affinities is crucial for drug discovery. Alchemical free energy calculations have become a popular tool for this purpose. However, the accuracy and reliability of these methods can vary…
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach,…
A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
Absolute total cross sections for electron capture between slow, highly charged ions and alkali targets have been recently measured. It is found that these cross sections follow a scaling law with the projectile charge which is different…