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Guided motion of short carbon nanotube driven by non-uniform electric field
The molecular dynamics simulations are performed to show that in aqueous environments, a short single-walled carbon nanotube (SWCNT) guided by a long...
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Water structures inside and outside single-walled carbon nanotubes under perpendicular electric field
The structures of water inside and outside (6,6), (8,8), and (10,10) singlewalled carbon nanotubes (SWCNTs) under an electric field perpendicular to...
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Detailed investigation on single water molecule entering carbon nanotubes
The behavior of a water molecule entering carbon nanotubes (CNTs) is studied. The Lennard-Jones potential function together with the continuum...
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Orientations of special water dipoles that accelerate water molecules exiting from carbon nanotube
One-dimensional ordered water molecules entering and exiting from a carbon nanotube with an appropriate radius are studied with molecular dynamics...
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Wavelet Approximation in Weighted Sobolev Spaces of Mixed Order with Applications to the Electronic Schrödinger Equation
We study the approximation of functions in weighted Sobolev spaces of mixed order by anisotropic tensor products of biorthogonal, compactly supported...
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Analysis of the projected coupled cluster method in electronic structure calculation
The electronic Schrödinger equation plays a fundamental role in molcular physics. It describes the stationary nonrelativistic behaviour of an quantum...
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Properties of periodic Hartree–Fock minimizers
We study the periodic Hartree–Fock model used for the description of electrons in a crystal. The existence of a minimizer was previously shown by...
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On the One Dimensional Behaviour of Atoms in Intense Homogeneous Magnetic Fields
We show that the Hamiltonian of an atomic ion with N bosonic electrons which is submitted to an homogeneous magnetic field and when appropriately...
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Adaptive accuracy control for Car-Parrinello simulations
The Car-Parrinello (CP) approach to ab initio molecular dynamics serves as an approximation to time-dependent Born-Oppenheimer (BO) calculations. It...
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A mathematical investigation of the Car-Parrinello method
The Car-Parrinello method for ab-initio molecular dynamics avoids the explicit minimization of energy functionals given by functional density theory...