Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method. [PDF]
, 2019 Recent advances in selected configuration interaction methods have made them competitive with the most accurate techniques available and, hence, creating an increasingly powerful tool for solving quantum Hamiltonians.
Freeman, C Daniel +5 more
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Cold N+NH Collisions in a Magnetic Trap [PDF]
, 2010 We present an experimental and theoretical study of atom-molecule collisions in a mixture of cold, trapped atomic nitrogen and NH molecules at a temperature of $\sim 600$~mK.
Campbell, Wesley C. +7 more
core +3 more sources
Electron gun for diffraction experiments off controlled molecules [PDF]
, 2015 A dc electron gun, generating picosecond pulses with up to $8\times10^{6}$ electrons per pulse, was developed. Its applicability for future time-resolved-diffraction experiments on state- and conformer-selected laser-aligned or oriented gaseous samples ...
Długołecki, Karol +3 more
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Semiclassical instanton formulation of Marcus-Levich-Jortner theory
, 2020 Marcus-Levich-Jortner (MLJ) theory is one of the most commonly used methods for including nuclear quantum effects into the calculation of electron-transfer rates and for interpreting experimental data.
Heller, Eric R., Richardson, Jeremy O.
core +1 more source
Quantum Structures of the Hydrogen Atom [PDF]
, 2014 Modern quantum theory introduces quantum structures (decompositions into subsystems) as a new discourse that is not fully comparable with the classical-physics counterpart.
Arsenijevic, M. +3 more
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An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method
, 2014 In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials.
Baskes, M. I. +4 more
core +1 more source
Hierarchical modeling of molecular energies using a deep neural network
, 2017 We introduce the Hierarchically Interacting Particle Neural Network (HIP-NN) to model molecular properties from datasets of quantum calculations. Inspired by a many-body expansion, HIP-NN decomposes properties, such as energy, as a sum over hierarchical ...
Barros, Kipton +2 more
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Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT [PDF]
, 2018 A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations.
Fuks, Johanna Ildemar +3 more
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Charge transfer excitations with range separated functionals using improved virtual orbitals
, 2018 We present an implementation of range separated functionals utilizing the Slater-function on grids in real space in the projector augmented waves method.
Walter, Michael, Würdemann, Rolf
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Gauging quantum states: from global to local symmetries in many-body systems [PDF]
, 2015 We present an operational procedure to transform global symmetries into local symmetries at the level of individual quantum states, as opposed to typical gauging prescriptions for Hamiltonians or Lagrangians.
Cirac, J. Ignacio +4 more
core +3 more sources