Related papers: An order-N electronic structure theory with genera…
The estimation of low energies of many-body systems is a cornerstone of computational quantum sciences. Variational quantum algorithms can be used to prepare ground states on pre-fault-tolerant quantum processors, but their lack of…
With their constantly increasing peak performance and memory capacity, modern supercomputers offer new perspectives on numerical studies of open many-body quantum systems. These systems are often modeled by using Markovian quantum master…
There is recent interest in the inter and intra element interactions of metamaterial unit cells. To calculate the effects of these interactions which can be substantial, an ab initio general coupled mode equation, in the form of an…
We develop a theoretical method within the framework of relativistic many-body theory to accurately treat correlation corrections in atoms with few valence electrons. This method combines the all-order approach currently used in precision…
Treating electron correlation more accurately and efficiently is at the heart of the development of electronic structure methods. In the present work, we explore the use of stochastic approaches to evaluate high-order electron correlation…
Broyden's method, widely used in quantum chemistry electronic-structure calculations for the numerical solution of nonlinear equations in many variables, is applied in the context of the nuclear many-body problem. Examples include the…
We describe a rapidly converging algorithm for solving the Kohn--Sham equations and equations of similar structure that appear frequently in calculations of the structure of inhomogeneous electronic many--body systems. The algorithm has its…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
The exact solution of Schrodinger equation for atoms, molecules and extended systems continues to be a "Holy Grail" problem that the entire field has been striving to solve since its inception. Recently, breakthroughs have been made in the…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and…
We present the first calculation for many-electron atoms complete through fourth order of many-body perturbation theory. Owing to an overwhelmingly large number of underlying diagrams, we developed a suite of symbolic algebra tools to…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
Accurate computation of multiple eigenvalues of quantum Hamiltonians is essential in quantum chemistry, materials science, and molecular spectroscopy. Estimating excited-state energies is challenging for classical algorithms due to…
Iterative multiscale methods for electronic structure calculations offer several advantages for large-scale problems. Here we examine a nonlinear full approximation scheme (FAS) multigrid method for solving fixed potential and…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…