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Optimally hybrid numerical solvers were constructed for massively parallel generalized eigenvalue problem (GEP).The strong scaling benchmark was carried out on the K computer and other supercomputers for electronic structure calculation…
We carried out calculations of the energies and magnetic dipole hyperfine structure constants of the low-lying states of 233U^+ and 233U using two different approaches. With six valence electrons and a very heavy core, uranium represents a…
The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
The ultimate goal of electronic structure calculations is to make the left and right hand sides of the titled ``equation'' as close as possible. This requires high-precision treatment of relativistic, correlation, and quantum…
Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…
Generating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a cluster-based approach with electronic structure calculations at…
Following two recent papers [Phys. Chem. Chem. Phys. 2015, \textbf{17}, 3196; Mol. Phys. 2015, \textbf{113}, 1843], we perform a larger-scale study of chemical structure in one dimension (1D). We identify a wide, and occasionally…
We revisit the three-body problem in quantum mechanics in two and three dimensions, generating both exact eigenvalues and eigenvectors of the Hamiltonian and a series of approximate solutions as calculated with a variety of different…
Methods for calculating lower bounds to the exact energy using the variance of the upper bound energy are discussed and explored. All the matrix elements of the Hamiltonian squared are collected and considered, and those for which no known…
This paper addresses different aspects of "coupled" model descriptions in computational electromagnetics. This includes domain decomposition, multiscale problems, multiple or hybrid discrete field formulation and multi-physics problems.…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…
Quantum simulation of materials is a promising application area of quantum computers. To practically realize this promise, we must reduce quantum resources while maintaining accuracy. In electronic structure calculations on classical…
We present some new results on heavy-element nuclear-structure properties calculated on the basis of the finite-range droplet model and folded-Yukawa single-particle potential. Specifically, we discuss calculations of nuclear ground-state…
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…
Modeling high temperature (10's or 100's of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multi-site effects. These effects cause the breakdown or…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
Complex absorbing potentials (CAPs) are artificial potentials added to electronic Hamiltonians to make the wave function of metastable electronic states square-integrable. This makes electronic-structure theory of resonances comparable to…
We have recently described the implementation of atomic electronic structure calculations within the finite element method with numerical radial basis functions of the form $\chi_{\mu}(r)=r^{-1}B_{\mu}(r)$, where high-order Lagrange…