Triel Bonds, pi-Hole-pi-Electrons Interactions in Complexes of Boron and Aluminium Trihalides and Trihydrides with Acetylene and Ethylene

MP2/aug-cc-pVTZ calculations were performed on complexes of aluminium and boron trihydrides and trihalides with acetylene and ethylene. These complexes are linked through triel bonds where the triel center (B or Al) is characterized by the Lewis acid properties through its -hole region while -electrons of C2H2 or C2H4 molecule play the role of the Lewis base. Some of these interactions possess characteristics of covalent bonds, i.e., the Al--electrons links as well as the interaction in the BH3-C2H2 complex. The triel--electrons interactions are classified sometimes as the 3c-2e bonds. In the case of boron trihydrides, these interactions are often the preliminary stages of the hydroboration reaction. The Quantum Theory of Atoms in Molecules as well as the Natural Bond Orbitals approach are applied here to characterize the -hole--electrons interactions.

Modeling and analysis of thermoelectric energy conversion efficiency in nanostructures.

116 p.

Density-potential mapping in the standard and quantum electrodynamical time-dependent density functional theory

131 p.

Is General Relativity a simplified theory?

IARD 8th Biennial Conference on Classical and Quantum Relativistic Dynamics of Particles and Fields - Galileo Galilei Inst Theoret Phys (GGI), Florence, ITALY - MAY 29-JUN 01, 2012. Edited by:Horowitz, LP

From transistor to trapped-ion computers for quantum chemistry

Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology.

Embedding quantum simulators

79 p.

The Forbidden Quantum Adder

Quantum information provides fundamentally different computational resources than classical information. We prove that there is no unitary protocol able to add unknown quantum states belonging to different Hilbert spaces. This is an inherent restriction of quantum physics that is related to the impossibility of copying an arbitrary quantum state, i.e., the no-cloning theorem. Moreover, we demonstrate that a quantum adder, in absence of an ancillary system, is also forbidden for a known orthonormal basis. This allows us to propose an approximate quantum adder that could be implemented in the lab. Finally, we discuss the distinct character of the forbidden quantum adder for quantum states and the allowed quantum adder for density matrices.

Quantum Emulation of Gravitational Waves

Gravitational waves, as predicted by Einstein's general relativity theory, appear as ripples in the fabric of spacetime traveling at the speed of light. We prove that the propagation of small amplitude gravitational waves in a curved spacetime is equivalent to the propagation of a subspace of electromagnetic states. We use this result to propose the use of entangled photons to emulate the evolution of gravitational waves in curved spacetimes by means of experimental electromagnetic setups featuring metamaterials.

Distribution theory and fundamental solutions of differential operators

The objective of this dissertation is to study the theory of distributions and some of its applications. Certain concepts which we would include in the theory of distributions nowadays have been widely used in several fields of mathematics and physics. It was Dirac who first introduced the delta function as we know it, in an attempt to keep a convenient notation in his works in quantum mechanics. Their work contributed to open a new path in mathematics, as new objects, similar to functions but not of their same nature, were being used systematically. Distributions are believed to have been first formally introduced by the Soviet mathematician Sergei Sobolev and by Laurent Schwartz. The aim of this project is to show how distribution theory can be used to obtain what we call fundamental solutions of partial differential equations.

Random matrix theory eta aplikazioa kaos kuantikoan

[eus] Gradu amaierako lan honetan ausazko matrizeen teoriari, RMT-ri, buruzko sarrera orokor bat egiten da ondoren aplikazio fisiko bat emateko. Teoriaren aplikazioa egiteko Kaos kuantikoa deritzon fisikaren arloa erabiliko da. Lehenik eta behin, RMT-ren kontzeptu batzuk azalduko dira helburutzat lehen auzokideen distantziaren distribuzioaren espresio lortzea izanik. Izan ere, distribuzio honek erakutsiko baititu Kaosak kuantikoki uzten dituen aztarnak. Bigarren kapituluan, aplikazio fisikoa azalduko da. Lehenengo Kaosean RMT nola aplikatzen den ikusiko da, ondoren adibide batzuen bidez argituz, eremu magnetiko batean dagoen hidrogeno atomoa eta billar kuantikoak izenarekin ezagutzen diren sistemak, batik bat.