Search results for "QUANTUM MECHANICS"
showing 10 items of 2468 documents
Monte Carlo studies of anisotropic surface tension and interfacial roughening in the three-dimensional Ising model.
1989
Extensive Monte Carlo simulations of the simple cubic Ising model with nearest-neighbor ferromagnetic interactions with a tilted interface are presented for a wide range of lattice size L, temperature T, and tilt angles \ensuremath{\theta}. The anisotropic interfacial tension is studied in detail. From the small-angle data, we obtain the step free energy density ${f}_{S}$(T,L). Finite-size scaling of the step free energy density is discussed and used to probe the predicted temperature dependence of the correlation length near and above the roughening transition. The square-root temperature dependence predicted by solid-on-solid model calculations is exhibited. Finite-size scaling implies th…
Quantum Simulations of One-Dimensional Nanostructures under Arbitrary Deformations
2016
A powerful technique is introduced for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching. The technique is based on a novel control of periodic symmetry, which eliminates artifacts due to deformation constraints and quantum finite-size effects, and allows transparent electronic structure analysis. Via density-functional tight-binding implementation, the technique demonstrates its utility by predicting novel electromechanical properties in carbon nanotubes and abrupt behavior in the structural yielding of Au7 and MoS nanowires. The technique drives simulations markedly closer to the reali…
Two-loop tensor integrals in quantum field theory
2004
A comprehensive study is performed of general massive, tensor, two-loop Feynman diagrams with two and three external legs. Reduction to generalized scalar functions is discussed. Integral representations, supporting the same class of smoothness algorithms already employed for the numerical evaluation of ordinary scalar functions, are introduced for each family of diagrams.
Ultrafast amplification and non-linear magneto-elastic coupling of coherent magnon modes in an antiferromagnet
2021
We investigate the role of domain walls in the ultrafast magnon dynamics of an antiferromagnetic NiO single crystal in a pump-probe experiment with variable pump photon energy. Analysing the amplitude of the energy-dependent photo-induced ultrafast spin dynamics, we detect a yet unreported coupling between the material's characteristic THz- and a GHz-magnon modes. We explain this unexpected coupling between two orthogonal eigenstates of the corresponding Hamiltonian by modelling the magneto-elastic interaction between spins in different domains. We find that such interaction, in the non-linear regime, couples the two different magnon modes via the domain walls and it can be optically exploi…
The first-principles treatment of the electron-correlation and spin-orbital effects in uranium mononitride nuclear fuels.
2012
The DFT+U calculations were employed in a detailed study of the strong electron correlation effects in a promising nuclear fuel-uranium mononitride (UN). A simple method for solving the multiple minima problem in DFT+U simulations and insure obtaining the correct ground state is suggested and applied. The crucial role of spin-orbit interactions in reproduction of the U atom total magnetic moment is demonstrated. Basic material properties (the lattice constants, the spin- and total magnetic moments on U atoms, the magnetic ordering, and the density of states) were calculated varying the Hubbard U-parameter. By varying the tetragonal unit cell distortion, the meta-stable states have been care…
Supervised learning of time-independent Hamiltonians for gate design
2018
We present a general framework to tackle the problem of finding time-independent dynamics generating target unitary evolutions. We show that this problem is equivalently stated as a set of conditions over the spectrum of the time-independent gate generator, thus transforming the task to an inverse eigenvalue problem. We illustrate our methodology by identifying suitable time-independent generators implementing Toffoli and Fredkin gates without the need for ancillae or effective evolutions. We show how the same conditions can be used to solve the problem numerically, via supervised learning techniques. In turn, this allows us to solve problems that are not amenable, in general, to direct ana…
Why a Quantum Tool in Classical Contexts?
2012
The Mathematicians’ Happy Hunting Ground: Einstein’s General Theory of Relativity
2004
There is hardly any doubt that for physics special relativity theory is of much greater consequence than the general theory. The reverse situation prevails with respect to mathematics: there special relativity theory had comparatively little, general relativity theory very considerable, influence, above all upon the development of a general scheme for differential geometry. —Hermann Weyl, “Relativity as a Stimulus to Mathematical Research,” pp. 536–537.
New QM/MM implementation of the DFTB3 method in the gromacs package.
2015
The approximate density-functional tight-binding theory method DFTB3 has been implemented in the quantum mechanics/molecular mechanics (QM/MM) framework of the Gromacs molecular simulation package. We show that the efficient smooth particle–mesh Ewald implementation of Gromacs extends to the calculation of QM/MM electrostatic interactions. Further, we make use of the various free-energy functionalities provided by Gromacs and the PLUMED plugin. We exploit the versatility and performance of the current framework in three typical applications of QM/MM methods to solve biophysical problems: (i) ultrafast proton transfer in malonaldehyde, (ii) conformation of the alanine dipeptide, and (iii) el…
Competition of Direct and Indirect Sources of Thermal Entanglement in a spin star network
2017
A spin star system consisting of three peripheral two-state systems and a central one is considered, with the peripheral spins assumed to interact with each other, as well as with the central one. It is shown that such two couplings, each one being a thermal entanglement source, can significantly compete in the formation of quantum correlations in the thermal state, to the point that they can destroy any thermal entanglement of the peripheral spins.