Ab initio self-consistent total-energy calculations within the EXX/RPA formalism

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Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e- ...

The calculation of electron correlation is vital for the description of atomistic phenomena in physics, chemistry, and biology. However, accurate wavefunction-based methods exhibit steep scaling and often sluggish convergence with respect to the basis set ...

The pursuit of an increasingly accurate description of intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has motivated the construction of numerous benchmark databases over the past two decades. By far, the la ...

In nodal-line semimetals, linearly dispersing states form Dirac loops in the reciprocal space with a high degree of electron-hole symmetry and a reduced density of states near the Fermi level. The result is reduced electronic screening and enhanced correla ...

The field of quantum chemistry has recently undergone a series of paradigm shifts, including a boom in machine learning applications that target the electronic structure problem. Along with these technological innovations, the community continues to identi ...

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...

Photoelectrochemical water splitting is a promising source of clean, renewable fuel in the form of hydrogen. Despite extensive research endeavors, the widespread adoption of this technology is impeded due to suboptimal catalysts for the oxygen evolution re ...

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electro ...

Block Krylov subspace methods (KSMs) comprise building blocks in many state-of-the-art solvers for large-scale matrix equations as they arise, for example, from the discretization of partial differential equations. While extended and rational block Krylov ...

Interatomic potentials are essential for studying fundamental mechanisms of deformation and failure in metals and alloys because the relevant defects (dislocations, cracks, etc.) are far above the scales accessible to first-principles studies. Existing pot ...

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibility fo ...

Establishing a unified framework for describing the structures of molecular and periodic systems is a long-standing challenge in physics, chemistry, and material science. With the rise of machine learning methods in these fields, there is a growing need fo ...

For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT), owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for example in the pre ...

Ab initio self-consistent total-energy calculations within the EXX/RPA formalism

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