Related papers: Program LMTART for Electronic Structure Calculatio…
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…
We show how to efficiently compute Hilbert modular forms as orthogonal modular forms, generalizing and expanding upon the method of Birch.
The present paper is devoted to studying of minimal parametric fillings of finite metric spaces (a version of optimal connection problem) by methods of Linear Programming. The estimate on the multiplicity of multi-tours appearing in the…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
A novel algorithm for producing smooth nonlinearities on digital hardware is presented. The non-linearities are inherently quadratic and have both symmetrical and asymmetrical variants. The integer (and fixed point) implementation is highly…
We detail a procedure for the computation of the polynomial form of an electronic combinational circuit from the design equations in a truth table. The method uses the Buchberger algorithm rather than current traditional methods based on…
An early-stage version of simulation package ' ELSES' (Extra-Large-Scale Electronic-Structure calculation) is developed for electronic structure and dynamics of large systems, particularly, nm-scale or 10nm-scale systems (www.elses.jp).…
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
Complex spin-spin interactions in magnets can often lead to magnetic superlattices with complex local magnetic arrangements, and many of the magnetic superlattices have been found to possess non-trivial topological electronic properties.…
Cubature formulas, asymptotically optimal with respect to accuracy, are derived for calculating multidimensional weakly singular integrals. They are used for developing a universal code for calculating capacitances of conductors of…
We perform logical and physical resource estimation for computing binary elliptic curve discrete logarithms using Shor's algorithm on fault-tolerant quantum computers. We adopt a windowed approach to design our circuit implementation of the…
Cubature formulas, asymptotically optimal with respect to accuracy, are derived for calculating multidimensional weakly singular integrals. They are used for developing a universal code for calculating capacitances of conductors of…
The electron repulsion integrals over the Slater-type orbitals with non-integer principal quantum numbers are considered. These integrals are useful in both non-relativistic and relativistic calculations of many-electron systems. They…
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different…
Twistronics is an emerging and captivating field in condensed matter physics and material science. However, accurately and efficiently calculating the electronic structures of twisted systems remains a significant challenge. To address…
We propose the multi-state complete-active-space second-order perturbation theory spin-orbit method (MS-CASPT2-SO) for electronic structure calculations. It is a two-step spin-orbit coupling method that does not make use of energy shifts…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
This study proposes an approach toward the first principles electronic structure calculation with the aid of symbolic-numeric solving. The symbolic computation enables us to express the Hartree-Fock-Roothaan equation and the molecular…
In this paper, we study a conjugate gradient method for electronic structure calculations. We propose a Hessian based step size strategy, which together with three orthogonality approaches yields three algorithms for computing the ground…