Ground State Geometries of Polyacetylene Chains from Many-Particle Quantum Mechanics
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چکیده
منابع مشابه
Ground State Geometries of Polyacetylene Chains from Many-Particle Quantum Mechanics
Due to the crucial role played by electron correlation, the accurate determination of ground state geometries of π-conjugated molecules is still a challenge for many quantum chemistry methods. Because of the high parallelism of the algorithms and their explicit treatment of electron correlation effects, Quantum Monte Carlo calculations can offer an accurate and reliable description of the elect...
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By introducing a phase field and solving the eigen-functional equation of particles, we obtain the exact expressions of the ground state energy as a functional of the particle density for interacting electron/boson systems, and a two-dimensional electron gas under an external magnetic field, respectively. With the eigen-functionals of the particles, we can construct the ground state wave-functi...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2015
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.5b00427