Related papers: Electronic Structure Calculation with the Exact Ps…
Quantum nanostructures offer crucial applications in electronics, photonics, materials, drugs, etc. For accurate design and analysis of nanostructures and materials, simulations of the Schrodinger or Schrodinger-like equation are always…
We use a recently developed version of the configuration method for open shells to study electronic structure of erbium and fermium atoms. We calculate excitation energies of odd states connected to the even ground state by electric dipole…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis…
Extending our previous work \cite{filinov-etal.jpa03ik} we present a detailed discussion of accuracy and practical applications of finite-temperature pseudopotentials for two-component Coulomb systems. Different pseudopotentials are…
In electronic structure calculations the optimized effective potential (OEP) is a method that treats exchange interactions exactly using a local potential within density-functional theory (DFT). We present a method using density functional…
This article introduces a new primal-dual weak Galerkin (PDWG) finite element method for second order elliptic interface problems with ultra-low regularity assumptions on the exact solution and the interface and boundary data. It is proved…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
This paper improves and demonstrates the usefulness of the first quantized plane-wave algorithms for the quantum simulation of electronic structure, developed by Babbush et al. and Su et al. We describe the first quantum algorithm for first…
We review the theoretical aspects of pseudospin quantum computation using vertically coupled quantum dots in the quantum Hall regime. We discuss the robustness and addressability of these collective, charge-based qubits. The low energy…
A direct numerical simulation of the three-dimensional elektrokinetic instability near a charge selective surface (electric membrane, electrode, or system of micro-/nanochannels) is carried out and analyzed. A special finite-difference…
We theoretically show that spontaneously interlayer-coherent bilayer quantum Hall droplets should allow robust and fault-tolerant pseudospin quantum computation in semiconductor nanostructures with voltage-tuned external gates providing…
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
In this paper, a variant of discretization of the van Roosbroeck equations in the equilibrium state with the Composite Discontinuous Galerkin Method for the rectangular domain is discussed. It is based on Symmetric Interior Penalty Galerkin…
Accurately modeling the electronic structure of water across scales, from individual molecules to bulk liquid, remains a grand challenge. Traditional computational methods face a critical trade-off between computational cost and efficiency.…
We study the behaviour of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method…
A novel explicit and implicit Kinetic Streamlined-Upwind Petrov Galerkin (KSUPG) scheme is presented for hyperbolic equations such as Burgers equation and compressible Euler equations. The proposed scheme performs better than the original…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…
We applied the finite-size scaling method using the B-splines basis set to construct the stability diagram for two-electron atoms with a screened Coulomb potential. The results of this method for two electron atoms are very accurate in…
Shallow water equations (SWE) are fundamental nonlinear hyperbolic PDE-based models in fluid dynamics that are essential for studying a wide range of geophysical and engineering phenomena. Therefore, stable and accurate numerical methods…