Reproducibility in density functional theory calculations of solids

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Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

We develop a computationally efficient scheme to accurately determine finite-temperature band gaps for metal halide perovskites belonging to the class ABX(3) (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I). First, an initial estimate of the band gap is ...

Solid-state magic-angle spinning NMR spectroscopy is a powerful technique to probe atomic-level microstructure and structural dynamics in metal halide perovskites. It can be used to measure dopant incorporation, phase segregation, halide mixing, decomposit ...

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 ...

We develop a unified theoretical framework encompassing one-body and many-body forms of self-interaction. We find an analytic expression for both the one-body and the many-body self-interaction energies, and quantitatively connect the two expressions throu ...

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 ...

Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

Conversational interfaces have recently become a ubiquitous element in both the personal sphere by easing access to services, and industrial environments by the automation of services, improved customer support and its corresponding cost savings. However, ...

We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The de ...

Physically motivated and mathematically robust atom-centered representations of molecular structures are key to the success of modern atomistic machine learning. They lie at the foundation of a wide range of methods to predict the properties of both materi ...

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation magneto-optoelectronic devices. In this respect, a detailed understanding of the ...

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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- ...

Thouless' quantization of adiabatic particle transport permits one to associate an integer topological charge with each atom of an electronically gapped material. If these charges are additive and independent of atomic positions, they provide a rigorous de ...

The thermal spin crossover (SCO) phenomenon refers to an entropy-driven spin transition in some materials based on d(6)-d(9) transition metal complexes. While its molecular origin is well known, intricate SCO behaviours are increasingly common, in which th ...

Single lanthanide atoms and molecules are promising candidates for atomic data storage and quantum logic due to the long lifetime of their magnetic quantum states. Accessing and controlling these states through electrical transport requires precise knowled ...

Machine-learning in quantum chemistry is currently booming, with reported applications spanning all molecular properties from simple atomization energies to complex mathematical objects such as the many-body wavefunction. Due to its central role in density ...

Reproducibility in density functional theory calculations of solids

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Assessing the persistence of chalcogen bonds in solution with neural network potentials

Microscopic picture of paraelectric perovskites from structural prototypes

Spectral properties of extended systems from Koopmans-compliant functionals

Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

NMR spectroscopy probes microstructure, dynamics and doping of metal halide perovskites

The ONETEP linear-scaling density functional theory program

Polarons free from many-body self-interaction in density functional theory

Deterministic and Statistical Approaches to Quantum Chemistry

Koopmans Spectral Functionals in Periodic Boundary Conditions

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Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Efficient implementation of atom-density representations

Learning the electronic density of states in condensed matter

Magnetic exchange interactions in monolayer CrI3 from many-body wavefunction calculations

Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Oxidation States, Thouless' Pumps, and Nontrivial Ionic Transport in Nonstoichiometric Electrolytes

Thermal spin crossover in Fe(ii) and Fe(iii). Accurate spin state energetics at the solid state

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity