Related papers: Material specific optimization of Gaussian basis s…
Both experimental and computational methods for the exploration of structure, functionality, and properties of materials often necessitate the search across broad parameter spaces to discover optimal experimental conditions and regions of…
We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order M\o ller-Plesset perturbation theory (MP2). In contrast to previous approximation-free MP2 codes, our implementation possesses a…
The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…
The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging task. Complex interactions, such as superexchange and…
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…
Gaussian mixture filters for nonlinear systems usually rely on severe approximations when calculating mixtures in the prediction and filtering step. Thus, offline approximations of noise densities by Gaussian mixture densities to reduce the…
Under compressive creep, visco-plastic solids experiencing internal mass transfer processes have been recently proposed to accommodate singular cnoidal wave solutions, as material instabilities at the stationary wave limit. These…
Using the recently developed version of the GW method employing the one-site approximation and self-consistent quasiparticle basis set we calculated the electronic structure of 3d and 4d transition metals at experimental atomic volumes. The…
We study the minimum weight basis problem on matroid when elements' weights are uncertain. For each element we only know a set of possible values (an uncertainty area) that contains its real weight. In some cases there exist bases that are…
We present a basis-set-free approach to the variational quantum eigensolver using an adaptive representation of the spatial part of molecular wavefunctions. Our approach directly determines system-specific representations of qubit…
We present a new time discretization scheme adapted to the structure of GENERIC systems. The scheme is variational in nature and is based on a conditional incremental minimization. The GENERIC structure of the scheme provides stability and…
The development of new materials and structures for extreme conditions including impact remains a continuing challenge despite steady advances. Design is currently accomplished using a sequential approach: an optimal material is first…
We develop a first-principles computational method for investigating the dielectric screening in extended systems using the self-consistent Sternheimer equation and localized non-orthogonal basis sets. Our approach does not require the…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…
In this work, we develop a new systematic and self-consistent approach to homogenize arbitrary non-magnetic periodic metamaterials. The proposed method does not rely on the solution of an eigenvalue problem and can fully characterize the…
Sensor-based sorting systems enable the physical separation of a material stream into two fractions. The sorting decision is based on the image data evaluation of the sensors used and is carried out using actuators. Various process…
We propose a framework for optimization of the chemical composition of multinary compounds with the aid of machine learning. The scheme is based on first-principles calculation using the Korringa-Kohn-Rostoker method and the coherent…
Neural Radiance Fields and Gaussian Splatting have recently transformed computer vision by enabling photo-realistic representations of complex scenes. However, they have seen limited application in real-world robotics tasks such as…
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…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…