Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units

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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 ...

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- ...

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 ...

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Electronic-structure calculations based on hybrid functionals have emerged as a standard technique used in physics, chemistry, and material science. Despite this success, hybrid functionals have the drawback of containing undetermined parameters. To overc ...

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MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive o ...

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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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 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 ...

Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units

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Efficient implementation of atom-density representations

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

A general and efficient framework for atomistic machine learning

Nonempirical hybrid functionals for advanced electronic-structure calculations

Static and dynamic properties of non-collinear quantum antiferromagnets explored by neutron scattering

Deterministic and Statistical Approaches to Quantum Chemistry

Modern quantum chemistry with [Open]Molcas

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

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

Learning the electronic density of states in condensed matter

Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States