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We study mixed finite element methods for the linearized rotating shallow water equations with linear drag and forcing terms. By means of a strong energy estimate for an equivalent second-order formulation for the linearized momentum, we…
This paper presents a nonconforming finite element approximation of the space of symmetric tensors with square integrable divergence, on tetrahedral meshes. Used for stress approximation together with the full space of piecewise linear…
This paper presents a novel exact finite element formulation of quasi-3D beam for high-fidelity analysis of functionally graded sandwich beams. Unlike conventional displacement-based elements that rely on approximate interpolation functions…
This study introduces a novel AI force field, namely graph-based pre-trained transformer force field (GPTFF), which can simulate arbitrary inorganic systems with good precision and generalizability. Harnessing a large trove of the data and…
The finite element analysis of high frequency vibrations of quartz crystal plates is a necessary process required in the design of quartz crystal resonators of precision types for applications in filters and sensors. The anisotropic…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
We report first-principles calculations of the electronic structure, magnon excitations, and phonons in magnetite (Fe$_3$O$_4$), jacobsite (MnFe$_2$O$_4$), and mixed manganese-zinc ferrites (Mn$_{x}$,Zn$_{1-x}$)Fe$_2$O$_4$ for…
In the previous paper of this series [JCTC 2020, 16, 3757], we presented a theoretical and algorithmic framework based on a localized representation of the occupied space that exploits the inherent sparsity in the real-space evaluation of…
Estimating force constants for crystal structures is crucial for calculating various phonon-related properties. However, this task becomes particularly challenging when dealing with a large number of atoms or when third- and higher-order…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
We introduce in detail our newly developed \textit{ab initio} LDA+Gutzwiller method, in which the Gutzwiller variational approach is naturally incorporated with the density functional theory (DFT) through the "Gutzwiller density functional…
We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…
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…
We derive an exact formula for finite volume excited state mean values of local operators in 1+1 dimensional Integrable QFT with diagonal scattering. Our result is a non-trivial generalization of the LeClair-Mussardo series, which is a form…
The modeling of electric machines and power transformers typically involves systems of nonlinear magnetostatics or -quasistatics, and their efficient and accurate simulation is required for the reliable design, control, and optimization of…
A simple and accurate method of calculating phonon spectra in mixed semiconductors alloys, on the basis of preliminarily (from first principles) relaxed atomic structure, is proposed and tested for (Zn,Be)Se and (Ga,In)As solid solutions.…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…
For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…