Ab initio quantum Monte Carlo (QMC) methods are state-of-the-art electronic structure calculations based on highly parallelizable stochastic frameworks for accurate solutions of the many-body ...

Spin-phonon interactions are known to drive magnetic relaxation in solid-state systems but are generally overlooked as a contribution to spin decoherence through dephasing. Here, we extend quantum ...

ABSTRACT: Ab initio quantum chemistry aims to predict molecular properties solely from fundamental physical constants and system composition, without empirical parameterization. This review elucidates ...

ABSTRACT: Ab initio quantum chemistry aims to predict molecular properties solely from fundamental physical constants and system composition, without empirical parameterization. This review elucidates ...

Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireferential character of the electronic structure in dissociating species. Multireferential ...

Ab initio means a calculation starts with the established laws of physics without any other assumptions. In the case of effective interactions, working ab initio means that physicists use consistent ...

FRIB researchers are part of an international research team solving challenging computational problems in quantum physics using a new method called wavefunction matching. The new approach has ...

Molecular dynamics (MD) simulations allow insights into complex processes, but accurate MD simulations require costly quantum-mechanical calculations. For larger systems, efficient but less reliable ...

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Legacy core systems and data ecosystems are blockers to the transformation agenda at many banks. Ab Initio Software runs on platforms from Mainframe to Cloud. We process natively data formats from bit ...