Related papers: Methods to generate the reference total and Pauli …
Starting with an orthogonal polynomial sequence $\{p_n(s)\}_{n=0}^\infty$ that has a discrete spectrum, we design an energy spectrum formula, $E_k = f (s_k)$, where $|{s_k\}$ is the finite or infinite discrete spectrum of the polynomial.…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr…
The absolute free energy -- or partition function, equivalently -- of a molecule can be estimated computationally using a suitable reference system. Here, we demonstrate a practical method for staging such calculations by growing a molecule…
The effective potential theory is a physically motivated method for extending traditional plasma transport theories to stronger coupling. It is practical in the sense that it is easily incorporated within the framework of the Chapman-Enskog…
Based on statistical thermal approaches, the transverse momentum distribution of the well-identified produced particles, $\pi^+$, $\pi^-$, $K^+$, $K^-$, $p$, $\bar{p}$, is studied. From the partition function of grand-canonical ensemble, we…
Exact-exchange self-consistent calculations of the Kohn-Sham potential, surface energy, and work function of jellium slabs are reported in the framework of the Optimized Effective Potential (OEP) scheme of Density Functional Theory. In the…
In this work, we present expressions for the full effective potential corresponding to the one-photon exchange interaction within the framework of an effective Schr\"{o}dinger-like equation, which is derived exactly from the Bethe-Salpeter…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
A general penalty method is presented for the construction of of Kohn-Sham system for given density through Levy's constrained-search. The method uses a functional $S[\rho]$ of one's choice. Different forms of $S[\rho]$ are employed to…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…
We present a method for obtaining the quasi-exact solutions of the Rabi Hamiltonian in the framework of the asymptotic iteration method. The energy eigenvalues, the eigenfunctions and the associated Bender-Dunne orthogonal polynomials are…
The role of Pauli potentials in the semiclassical simulation of Fermi gases at low temperatures is investigated. An alternative Pauli potential to the usual bivariate Gaussian form by Dorso et al. is proposed. This new Pauli potential…
We set up a method for a recursive calculation of the effective potential which is applied to a cubic potential with imaginary coupling. The result is resummed using variational perturbation theory (VPT), yielding an exponentially fast…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
The well-established effective action and effective potential framework from the quantum field theory domain is adapted and successfully applied to classical field theories of the Doi and Peliti type for diffusion controlled reactions.…
We present in this article an optical potential for the $\pi$-nucleus interaction that can be used in various studies involving $\pi$-nucleus channels. Based on earlier treatments of the low energy $\pi$-nucleus optical potential, we have…