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For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
An accurate force calculation with the Poisson-Boltzmann equation is challenging, as it requires the electric field on the molecular surface. Here, we present a calculation of the electric field on the solute-solvent interface that is exact…
We have developed the technique of a quantum wave impedance determination for the sequence of not only constant potentials but also for potentials of forms for which the solution of a Shr\"{o}dinger equation exists at least in terms of…
We have proposed a method for correcting the Kohn-Sham eigen energies in the density functional theory (DFT) based on the Koopmans theorem using Wannier functions. The method provides a general approach applicable for molecules and solids…
We recalculate the leading relativistic corrections for the ground electronic state of the hydrogen molecule using variational method with explicitly correlated functions which satisfy the interelectronic cusp condition. The new…
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…
Time harmonic inverse scattering using accurate forward models is often computationally expensive. On the other hand, the use of computationally efficient solvers, such as the Born approximation, may fail if the targets do not satisfy the…
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
Electrical impedance tomography aims at reconstructing the conductivity inside a physical body from boundary measurements of current and voltage at a finite number of contact electrodes. In many practical applications, the shape of the…
A critical look is taken at the calculation of the Casimir effect. The boundary conditions play an important role and should be imposed in a physical way. An acceptable result for the vacuum energy is only obtained when different…
We develop a rigorous error analysis for coarse-graining of defect-formation free energy. For a one-dimensional constrained atomistic system, we establish the thermodynamic limit of the defect-formation free energy and obtain explicitly the…
In the present work, we derive functional upper bounds for the potential error arising from finite-element boundary-element coupling formulations for a nonlinear Poisson-type transmission problem. The proposed a posteriori error estimates…
We generalize the known solution of the Schr\"odinger equation, describing a particle confined to a triangular area, for a triangular graphene quantum dot with armchair-type boundaries. The quantization conditions, wave functions, and the…
A few approximate schemes to solve the Hedin equations self-consistently introduced in (Phys. Rev. B 94, 155101 (2016)) are explored and tested for the 3D electron gas at metallic densities. We calculate one electron spectra, dielectric…
Electroweak second order shifts of muonium ($\mu^+e^-$ bound state) energy levels are calculated for the first time. Calculation starts from on-shell one-loop elastic $\mu^+ e^-$ scattering amplitudes in the center of mass frame, proceed to…
Recently, Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)] published a theoretical band gap for wurtzite ZnO, calculated with the non-selfconsistent GW approximation, that agreed surprisingly well with experiment while deviating strongly…
Fabrication errors pose a significant challenge in scaling up solid-state quantum devices to the sizes required for fault-tolerant (FT) quantum applications. To mitigate the resource overhead caused by fabrication errors, we combine two…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…
Credibility building activities in computational research include verification and validation, reproducibility and replication, and uncertainty quantification. Though orthogonal to each other, they are related. This paper presents…