Related papers: Extended Si defects
We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give…
The deformation-related energy budget is usually considered in the simplest form or even completely omitted from the energy balance equation. We derive a full energy balance equation that accounts not only for heat energy but also for…
The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived, using the infinite-separation-limit technique. This generalizes the well-known constancy condition, related…
$3d-2d$ dimensional reduction for hyperelastic thin films modeled through energies with point dependent growth, assuming that the sample is clamped on the lateral boundary, is performed in the framework of $\Gamma$-convergence. Integral…
In this work, trions in two-dimensional (2D) space are studied by variational method with trial wavefunctions being constructed by linear combinations of 2D slater-type orbitals (STOs). Via this method, trion energy levels and wavefunctions…
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
We present a method for calculating the kinetic energy of localised functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restricted regions commensurate with the simulation cell and is…
Three-dimensional charge density maps computed by first-principles methods provide information about atom positions and the bonds between them, data which is particularly valuable when trying to understand the properties of point defects,…
We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…
We derive a method to study the phase diagram for high temperature superconductors (HTCS). Our starting point is the Hubbard Hamiltonian with a weak attractive interaction to obtain the formation of bound pairs. We consider this attractive…
We introduce hybrid fractals as a class of fractals constructed by gluing several fractal pieces in a specific manner and study energy forms and Laplacians on them. We consider in particular a hybrid based on the $3$-level Sierpinski…
For Hamiltonian systems, simulation algorithms that exactly conserve numerical energy or pseudo-energy have seen extensive investigation. Most available methods either require the iterative solution of nonlinear algebraic equations at each…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
The configuration-interaction shell model is an effective and widely-used approach to the nuclear many-body problem, whose main drawback is the exponential growth of the basis dimension. An useful way to character nuclear shell-model…
Several short-chain fatty acids and their corresponding potential existing hydrated forms are important molecules in interstellar space. Their structures were optimized with twelve different computational methods. The dipole moments and the…
This paper investigates the structure-property relations of thin-walled lattices under dynamic longitudinal compression, characterized by their cross-sections and heights. These relations elucidate the interactions of different geometric…
The dissociation energy, equilibrium distance, and spectroscopic constants for the $^1\Sigma_g^+$ ground state of the Yb$_2$ molecule are calculated. The relativistic effects are introduced through generalized relativistic effective core…
Determining the 3D structures of biological molecules is a key problem for both biology and medicine. Electron Cryomicroscopy (Cryo-EM) is a promising technique for structure estimation which relies heavily on computational methods to…