We learn recurrent neural network optimizers trained on simple synthetic functions by gradient descent. We show that these learned optimizers exhibit a remarkable degree of transfer in that they can be used to efficiently optimize a broad range of derivative-free black-box functions, including Gaussian process bandits, simple control objectives, global optimization benchmarks and hyper-paramete...

We learn recurrent neural network optimizers trained on simple synthetic functions by gradient descent. We show that these learned optimizers exhibit a remarkable degree of transfer in that they can be used to efficiently optimize a broad range of derivative-free black-box functions, including Gaussian process bandits, simple control objectives, global optimization benchmarks and hyper-paramete...

as drug delivery systems nanoparticulan widely investigated because of many advantages such as smaller size,controlled drug release potential targeting ability, enhancement of therapeutic efficacy and reduction oftoxicity. so, carbon nanotubes have recently received considerable attention as alternative drug delivery carrierin this study we investigate interaction of tamoxifen with open-end of ...

The approach used by Ahlrichs [Phys. Chem. Chem. Phys., 2006, 8, 3072] to derive the Obara-Saika recurrence relation (RR) for two-electron integrals over Gaussian basis functions, is used to derive an 18-term RR for six-dimensional integrals in phase space and 8-term RRs for three-dimensional integrals in position or momentum space. The 18-term RR reduces to a 5-term RR in the special cases of ...

Kohn–Sham (KS) and Hartree–Fock (HF) determinants were used as the true many-body wave functions for calculations of molecular energies, vibrational frequencies, and excited electronic states. The results justified common practice, encountered in the sum over states theories, in which these two determinants are used as the first-order approximation of the wave function. However, a distinct beha...

In [K. Gokhberg, V. Vysotskiy, L. S. Cederbaum, L. Storchi, F. Tarantelli, and V. Averbukh, J. Chem. Phys. 130, 064104 (2009)] we introduced a new L(2) ab initio method for the calculation of total molecular photoionization cross-sections. The method is based on the ab initio description of discretized photoionized molecular states within the many-electron Green's function approach, known as al...

The approach used by Ahlrichs [Phys. Chem. Chem. Phys., 2006, 8, 3072] to derive the Obara-Saika recurrence relation (RR) for two-electron integrals over Gaussian basis functions, is used to derive an 18-term RR for six-dimensional integrals in phase space and 8-term RRs for three-dimensional integrals in position or momentum space. The 18-term RR reduces to a 5-term RR in the special cases of ...

We discuss the efficient computation of the auxiliary integrals that arise when resolutions of two-electron operators (specifically, the Coulomb operator [T. Limpanuparb, A. T. B. Gilbert, and P. M. W. Gill, J. Chem. Theory Comput. 7, 830 (2011)] and the long-range Ewald operator [T. Limpanuparb and P. M. W. Gill, J. Chem. Theory Comput. 7, 2353 (2011)]) are employed in quantum chemical calcula...