نتایج جستجو برای: quantum chemistry
تعداد نتایج: 394832 فیلتر نتایج به سال:
in this research at the first enalapril drug and its fullerene derivative were optimized. nbo calculations and nmr for the complexes were carried out at the b3lyp/6-31g* quantum chemistry level. different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of homo/lumo, chemical potential (µ ), chemical hardness (η), the coefficients of hybrid bonds (π,...
چکیده ندارد.
We study the computational complexity of the N-representability problem in quantum chemistry. We show that this problem is quantum Merlin-Arthur complete, which is the quantum generalization of nondeterministic polynomial time complete. Our proof uses a simple mapping from spin systems to fermionic systems, as well as a convex optimization technique that reduces the problem of finding ground st...
Contrary to the usual picture that decoherence destroys quantum properties and causes the quantum-to-classical transition, we argue that decoherence can also play a constructive role in driving quantum dynamics and amplifying its results to macroscopic scales. We support this perspective by presenting an example system from spin chemistry, which is also of importance for biological systems, e.g...
The efficient calculation of Hamiltonian spectra, a problem often intractable on classical machines, can find application in many fields, from physics to chemistry. We introduce the concept of an "eigenstate witness" and, through it, provide a new quantum approach that combines variational methods and phase estimation to approximate eigenvalues for both ground and excited states. This protocol ...
In this work, we provide an overview of how well-established concepts in the fields of quantum chemistry and material sciences have to be adapted when the quantum nature of light becomes important in correlated matter-photon problems. We analyze model systems in optical cavities, where the matter-photon interaction is considered from the weak- to the strong-coupling limit and for individual pho...
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