Related papers: Application of self-consistent $\alpha$ method to …
Molecular dipole moments of analytic density-functional theory are investigated. The effect of element-dependent exchange potentials on these moments are examined by comparison with conventional quantum-chemical methods and experiment for…
We have examined the performance of the analytic Hartree-Fock-Slater (HFS) method for various alpha (Slater's exchange parameter) values and empiricaly determined the optimal alpha value by minimizing the mean absolute error (MAE) in…
Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional…
In this work, employing the exchange-only orbital-dependent functional, we have obtained the optimized effective potential using the simple iterative method proposed by K\"ummel and Perdew [S. K\"ummel and J. P. Perdew, Phys. Rev. Lett.…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed, orbital-by-orbital analysis of these corrections for…
A residual error estimator is proposed for the energy norm of the error for a scalar reaction-diffusion problem and for the monodomain model used in cardiac electrophysiology. The problem is discretized using $P_1$ finite elements in space,…
A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…
In this paper we show and discuss the use of a versatile interaction potential approach coupled with an immersed boundary method to simulate a variety of flows involving deformable bodies. In particular, we focus on two kinds of problems,…
Developing reliable interatomic potential models with quantified predictive accuracy is crucial for atomistic simulations. Commonly used potentials, such as those constructed through the embedded atom method (EAM), are derived from…
Pauli exchange-repulsion is the dominant short-range intermolecular interaction and it is an essential component of molecular force fields. Current approaches to modeling Pauli repulsion in molecular force fields often rely on over 20 atom…
In this work, the intermeson interactions of double-beauty $\bar{B}\bar{B}$, $\bar{B}\bar{B}^\ast$, and $\bar{B}^\ast\bar{B}^\ast$ systems have been studied with heavy meson chiral effective field theory. The effective potentials are…
We describe and apply a version of the finite amplitude method for obtaining the charge-changing nuclear response in the quasiparticle random phase approximation. The method is suitable for calculating strength functions and beta-decay…
In a double-well potential, a Bose-Einstein condensate exhibits Josephson oscillations or self-trapping, depending on its initial preparation and on the ratio of inter-particle interaction to inter-well tunneling. Here, we elucidate the…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…
The Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally intensive nature. This study introduces a…
A detailed convex analysis-based formulation of density-functional theory for periodic systems in arbitrary dimensions is presented. The electron-electron interaction is taken to be of Yukawa type, harmonising with underlying function…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
Adiabatic nucleon-nucleon potentials are calculated in a six-quark nonrelativistic chiral constituent quark model where the Hamiltonian contains a linear confinement and a pseudoscalar meson (Goldstone boson) exchange interaction between…