Results 11 to 20 of about 1,449 (45)
Band gap prediction for large organic crystal structures with machine learning
, 2019 Machine-learning models are capable of capturing the structure-property relationship from a dataset of computationally demanding ab initio calculations.
Balatsky, Alexander V. +3 more
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Simulating Strongly Correlated Quantum Systems with Tree Tensor Networks [PDF]
, 2010 We present a tree-tensor-network-based method to study strongly correlated systems with nonlocal interactions in higher dimensions. Although the momentum-space and quantum-chemistry versions of the density matrix renormalization group (DMRG) method have ...
Legeza, Örs +3 more
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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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Virial series for inhomogeneous fluids applied to the Lennard-Jones wall-fluid surface tension at planar and curved walls [PDF]
, 2016 We formulate a straightforward scheme of statistical mechanics for inhomogeneous systems that includes the virial series in powers of the activity for the grand free energy and density distributions.
Abramowitz M. +9 more
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, 2018 We propose a new quantum transition-state theory for calculating Fermi's golden-rule rates in complex multidimensional systems. This method is able to account for the nuclear quantum effects of delocalization, zero-point energy and tunnelling in an ...
Fang, Wei +2 more
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Sensory organ like response determines the magnetism of zigzag-edged honeycomb nanoribbons
, 2012 We present an analytical theory for the magnetic phase diagram for zigzag edge terminated honeycomb nanoribbons described by a Hubbard model with an interaction parameter U . We show that the edge magnetic moment varies as ln U and uncover its dependence
A. Altland +5 more
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Harmonium as a laboratory for mathematical chemistry
, 2011 Thanks to an algebraic duality property of reduced states, the Schmidt best approximation theorems have important corollaries in the rigorous theory of two-electron moleculae.
Ebrahimi-Fard, Kurusch +1 more
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, 2016 Simulating nonadiabatic effects with many-body wave function approaches is an open field with many challenges. Recent interest has been driven by new algorithmic developments and improved theoretical understanding of properties unique to electron-ion ...
Anderson J. B. +50 more
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Posner molecules: From atomic structure to nuclear spins
, 2017 We investigate "Posner molecules", calcium phosphate clusters with chemical formula Ca$_9$(PO$_4$)$_6$. Originally identified in hydroxyapatite, Posner molecules have also been observed as free-floating molecules $in$ $vitro$.
Fisher, Matthew P. A. +2 more
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Linked coupled cluster Monte Carlo. [PDF]
, 2016 We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which the wavefunction is represented results in a reduction in the critical ...
Franklin, RST +3 more
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