Related papers: Atomic Confinement Potentials and the Generation o…
We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) approximation is employed to significantly reduce the…
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.…
We calculate the spatial entanglement between two electrons trapped in a nanostructure for a broad class of confinement potentials, including single and double quantum dots, and core-shell quantum dot structures. By using a parametrized…
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated…
We present a data-efficient, multiscale framework for predicting the density profiles of confined fluids at the nanoscale. While accurate density estimates require prohibitively long timescales that are inaccessible by ab initio molecular…
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…
The quest for an approximate yet accurate kinetic energy density functional is central to the development of orbital-free density functional theory. While a recipe for closed-shell systems has been proposed earlier, we have shown that it…
We have developed a multi-objective optimization (MOO) procedure to construct modified-embedded-atom-method (MEAM) potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for…
We present an ``orbital'' free density functional theory for computing the quantum ground state of atomic clusters and liquids. Our approach combines the Bohm hydrodynamical description of quantum mechanics with an information theoretical…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
Confinement of atoms inside various cavities has been studied for nearly eight decades. However, the Compton profile for such systems has not yet been investigated. Here we construct the Compton profile (CP) for a H atom radially confined…
The virtual (i.e., fundamental many body quantum theory-based, computational) synthesis method is used to establish electronic templates of about 30 non-stoichiometric nanosystems composed of nickel and oxygen atoms and ranging from about 6…
We extend the selected columns of the density matrix (SCDM) methodology [J. Chem. Theory Comput. 2015, 11, 1463--1469]---a non-iterative procedure for generating localized occupied orbitals for condensed-phase systems---to the construction…
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…
Neural network potentials (NNPs) enable large-scale molecular dynamics (MD) simulations of systems containing >10,000 atoms with the accuracy comparable to ab initio methods and play a crucial role in material studies. Although NNPs are…
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…
The embedded atom method (EAM) potentials are probably the most widely used interatomic potentials for metals and alloys. However, the EAM potentials impose three constraints on elastic constants that are inconsistent with experiments. At a…
The $GW$ method delivers substantially improved accuracy in electronic band structure calculations over conventional Kohn-Sham density functional theory (KS-DFT) by explicitly incorporating the electron self-energy effect beyond mean-field…
Analytical expressions for the osmotic pressure of electrolytes confined within electrolyte-filled, hollow, charged nanoparticles are studied using contact theorems for cavity nanoshells immersed in a low-concentration electrolyte. Three…