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Elastic constants and mechanical properties play a pivotal role across multiple disciplines and engineering applications. We introduced the optimized high-efficient strain-matrix set (OHESS) that determines the second-order elastic…
We report the first successful application of the {\it ab initio} quantum Monte Carlo (QMC) framework to a phonon dispersion calculation. A full phonon dispersion of diamond is successfully calculated at the variational Monte Carlo (VMC)…
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…
The paper proposes a method to obtain the optimal basis set for solving the self consistent field (SCF) equations for large atomic systems in order to calculate the energy barriers in tunneling structures, with higher accuracy and speed.…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
It's well know that Radial Basis Function approximants suffers of bad conditioning if the simple basis of translates is used. A recent work of M.Pazouki and R.Schaback gives a quite general way to build stable, orthonormal bases for the…
We present new efficient (O(N log N)) methods for computing three quantities crucial to electronic structure calculations: the ionic potential, the electron-ion contribution to the Born-Oppenheimer forces, and the electron-ion contribution…
Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically…
Vibrational dynamics governs the fundamental properties of molecular crystals, shaping their thermodynamics, mechanics, spectroscopy, and transport phenomena. However desirable, the first-principles calculation of solid-state vibrations,…
An extended range of energy stable flux reconstruction schemes, developed using a summation-by-parts approach, is presented on quadrilateral elements for various sets of polynomial bases. For the maximal order bases, a new set of correction…
Force fields developed with machine learning methods in tandem with quantum mechanics are beginning to find merit, given their (i) low cost, (ii) accuracy, and (iii) versatility. Recently, we proposed one such approach, wherein, the…
This paper proposes a data-driven algorithm of locating the source of forced oscillations and suggests the physical interpretation of the method. By leveraging the sparsity of the forced oscillation sources along with the low-rank nature of…
A reliable prediction of interatomic force constants in disordered alloys is an outstanding problem. This is due to the need for a proper treatment of multisite (atleast pair) correlation within a random environment. The situation becomes…
We introduce a lightweight structure optimization approach for problems in which there is uncertainty in the force locations. Such uncertainty may arise due to force contact locations that change during use or are simply unknown a priori.…
Self-gravitational force calculation for infinitesimally thin disks is important for studies on the evolution of galactic and protoplanetary disks. Although high-order methods have been developed for hydrodynamic and magneto-hydrodynamic…
Visual inspections for identifying focusing points in inertial microfluidic flows are prone to misinterpreting stable locations and focusing shifts in the case of non-trivial focusing patterns. We develop and deploy an approach for…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
We present an efficient method to mix well converged ab initio forces with simpler and faster ones in molecular dynamics. While the cheap forces are evaluated every time step, the converged ones correct the trajectory only every n time…
Frequency-modulation atomic force microscopy provides an outstanding precision of the measurement of chemical bonding forces. However, as the cantilever oscillates with an amplitude A that is usually on the order of atomic dimensions or…
Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio materials repositories has been hindered by expensive…