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Full-Text Articles in Physical Sciences and Mathematics

Optical Stability Of 1,1′-Binaphthyl Derivatives, Nikolay V. Tkachenko, Steve Scheiner Mar 2019

Optical Stability Of 1,1′-Binaphthyl Derivatives, Nikolay V. Tkachenko, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

The racemization process of various 1,1′-binaphthyl derivatives is studied by quantum calculations. The preferred racemization pathway passes through a transition state belonging to the Ci symmetry group. The energy barrier for this process is independent of solvation, the electron-withdrawing/releasing power of substituents, or their ability to engage in H-bonds within the molecule. The primary factor is instead the substituent size. The barrier is thus reduced when the −OH groups of 1,1′-bi-2-naphthol are replaced by H. There is a drop in the barrier also when the substituents are moved from the 2,2′ positions to ...


Infinite-Randomness Fixed Point Of The Quantum Superconductor-Metal Transitions In Amorphous Thin Films, Nicholas A. Lewellyn, Ilana M. Percher, J. J. Nelson, Javier Garcia-Barriocanal, Irina Volotsenko, Aviad Frydman, Thomas Vojta, Allen M. Goldman Feb 2019

Infinite-Randomness Fixed Point Of The Quantum Superconductor-Metal Transitions In Amorphous Thin Films, Nicholas A. Lewellyn, Ilana M. Percher, J. J. Nelson, Javier Garcia-Barriocanal, Irina Volotsenko, Aviad Frydman, Thomas Vojta, Allen M. Goldman

Physics Faculty Research & Creative Works

The magnetic-field-tuned quantum superconductor-insulator transitions of disordered amorphous indium oxide films are a paradigm in the study of quantum phase transitions and exhibit power-law scaling behavior. For superconducting indium oxide films with low disorder, such as the ones reported on here, the high-field state appears to be a quantum-corrected metal. Resistance data across the superconductor-metal transition in these films are shown here to obey an activated scaling form appropriate to a quantum phase transition controlled by an infinite-randomness fixed point in the universality class of the random transverse-field Ising model. Collapse of the field-dependent resistance vs temperature data is obtained ...


Quantum Mechanical Studies Of N-H···N Hydrogen Bonding In Acetamide Derivatives And Amino Acids, Sandra J. Lundell Dec 2018

Quantum Mechanical Studies Of N-H···N Hydrogen Bonding In Acetamide Derivatives And Amino Acids, Sandra J. Lundell

All Graduate Theses and Dissertations

Proteins are made of vast chains of amino acids that twist and fold into intricate designs. These structures are held in place by networks of noncovalent interactions. One of these, the hydrogen bond, forms bridges between adjacent pieces of the protein chain and is one of the most important contributors to the shape and stability of proteins. Hydrogen bonds come in all shapes and sizes and a full understanding of these not only aids in our understanding of proteins in general but can bridge the gap to finding cures to many protein-related diseases, such as sickle-cell anemia. The primary aim ...


Long-Range Interactions Of Hydrogen Atoms In Excited States. Iii. Ns−1s Interactions For N ≥ 3, Chandra M. Adhikari, V. Debierre, Ulrich D. Jentschura Sep 2017

Long-Range Interactions Of Hydrogen Atoms In Excited States. Iii. Ns−1s Interactions For N ≥ 3, Chandra M. Adhikari, V. Debierre, Ulrich D. Jentschura

Physics Faculty Research & Creative Works

The long-range interaction of excited neutral atoms has a number of interesting and surprising properties such as the prevalence of long-range oscillatory tails and the emergence of numerically large van der Waals C6 coefficients. Furthermore, the energetically quasidegenerate nP states require special attention and lead to mathematical subtleties. Here we analyze the interaction of excited hydrogen atoms in nS states (3 ≤ n ≤ 12) with ground-state hydrogen atoms and find that the C6 coefficients roughly grow with the fourth power of the principal quantum number and can reach values in excess of 240000 (in atomic units) for states with n ...


Long-Range Tails In Van Der Waals Interactions Of Excited-State And Ground-State Atoms, Ulrich D. Jentschura, V. Debierre Apr 2017

Long-Range Tails In Van Der Waals Interactions Of Excited-State And Ground-State Atoms, Ulrich D. Jentschura, V. Debierre

Physics Faculty Research & Creative Works

A quantum electrodynamic calculation of the interaction of an excited-state atom with a ground-state atom is performed. For an excited reference state and a lower-lying virtual state, the contribution to the interaction energy naturally splits into a pole term and a Wick-rotated term. The pole term is shown to dominate in the long-range limit, altering the functional form of the interaction from the retarded 1/R7 Casimir-Polder form to a long-range tail - provided by the Wick-rotated term - proportional to cos[2(Em - En)R/(ħc)]/R2, where Em < En is the energy of a virtual ...


A Method For Achieving Analytic Formulas For Three Body Integrals Consisting Of Powers And Exponentials In All Three Interparticle Hyllerass Coordinates, Chris M. Keating Dec 2015

A Method For Achieving Analytic Formulas For Three Body Integrals Consisting Of Powers And Exponentials In All Three Interparticle Hyllerass Coordinates, Chris M. Keating

Dissertations and Theses

After an introduction to the variational principle of three body systems via the Helium atom, we present general analytical formulas for the radial parts of integrals that occur when three body systems are described using wave functions that consist of powers and exponentials in all three interparticle Hylleraas coordinates [Hylleraas1929]. This work is an extension of integrals given by Harris, Frolov and Smith, Jr. [Harris2004]. Specifically included are radial integrals encountered in calculations involving the dipole moment matrix element in Hylleraas coordinates that contain a function f(kr1) (such as a spherical Bessel function) in addition to a plane ...


Vibrational Energy Levels Of The Simplest Criegee Intermediate (Ch₂Oo) From Full-Dimensional Lanczos, Mctdh, And Multimode Calculations, Hua-Gen Yu, Steve Alexandre Ndengué, Jun Li, Richard Dawes, Hua Guo Aug 2015

Vibrational Energy Levels Of The Simplest Criegee Intermediate (Ch₂Oo) From Full-Dimensional Lanczos, Mctdh, And Multimode Calculations, Hua-Gen Yu, Steve Alexandre Ndengué, Jun Li, Richard Dawes, Hua Guo

Chemistry Faculty Research & Creative Works

Accurate vibrational energy levels of the simplest Criegee intermediate (CH2OO) were determined on a recently developed ab initio based nine-dimensional potential energy surface using three quantum mechanical methods. the first is the iterative Lanczos method using a conventional basis expansion with an exact Hamiltonian. the second and more efficient method is the multi-configurational time-dependent Hartree (MCTDH) method in which the potential energy surface is refit to conform to the sums-of-products requirement of MCTDH. Finally, the energy levels were computed with a vibrational self-consistent field/virtual configuration interaction method in MULTIMODE. the low-lying levels obtained from the three methods ...


Kinetic Isotope Effect Of The ¹⁶O+³⁶O₂ And ¹⁸O+³²O₂ Isotope Exchange Reactions: Dominant Role Of Reactive Resonances Revealed By An Accurate Time-Dependent Quantum Wavepacket Study, Zhigang Sun, Dequan Yu, Wenbo Xie, Jiayi Hou, Richard Dawes, Hua Guo May 2015

Kinetic Isotope Effect Of The ¹⁶O+³⁶O₂ And ¹⁸O+³²O₂ Isotope Exchange Reactions: Dominant Role Of Reactive Resonances Revealed By An Accurate Time-Dependent Quantum Wavepacket Study, Zhigang Sun, Dequan Yu, Wenbo Xie, Jiayi Hou, Richard Dawes, Hua Guo

Chemistry Faculty Research & Creative Works

The O + O2 isotope exchange reactions play an important role in determining the oxygen isotopic composition of a number of trace gases in the atmosphere, and their temperature dependence and kinetic isotope effects (KIEs) provide important constraints on our understanding of the origin and mechanism of these and other unusual oxygen KIEs important in the atmosphere. This work reports a quantum dynamics study of the title reactions on the newly constructed Dawes-Lolur-Li-Jiang-Guo (DLLJG) potential energy surface (PES). The thermal reaction rate coefficients of both the 18O + 32O2 and 16O + 36O2 reactions obtained using the DLLJG PES exhibit ...


Signatures Of Chaos In The Dynamics Of Quantum Discord, Vaibhav Madhok, Vibhu Gupta, Denis-Alexandre Trottier, Shohini Ghose Mar 2015

Signatures Of Chaos In The Dynamics Of Quantum Discord, Vaibhav Madhok, Vibhu Gupta, Denis-Alexandre Trottier, Shohini Ghose

Physics and Computer Science Faculty Publications

We identify signatures of chaos in the dynamics of discord in a multiqubit system collectively modelled as a quantum kicked top. The evolution of discord between any two qubits is quasiperiodic in regular regions, while in chaotic regions the quasiperiodicity is lost. As the initial wave function is varied from the regular regions to the chaotic sea, a contour plot of the time-averaged discord remarkably reproduces the structures of the classical stroboscopic map. We also find surprisingly opposite behavior of two-qubit discord versus entanglement of the two qubits as measured by the concurrence. Our results provide evidence of signatures of ...


Class Of Unambiguous State Discrimination Problems Achievable By Separable Measurements But Impossible By Local Operations And Classical Communication, Scott M. Cohen Jan 2015

Class Of Unambiguous State Discrimination Problems Achievable By Separable Measurements But Impossible By Local Operations And Classical Communication, Scott M. Cohen

Physics Faculty Publications and Presentations

We consider an infinite class of unambiguous quantum state discrimination problems on multipartite systems, described by Hilbert space H, of any number of parties. Restricting consideration to measurements that act only on H, we find the optimal global measurement for each element of this class, achieving the maximum possible success probability of 1/2 in all cases. This measurement turns out to be both separable and unique, and by our recently discovered necessary condition for local quantum operations and classical communication (LOCC) it is easily shown to be impossible by any finite-round LOCC protocol. We also show that, quite generally ...


Four Tails Problems For Dynamical Collapse Theories, Kelvin J. Mcqueen Jan 2015

Four Tails Problems For Dynamical Collapse Theories, Kelvin J. Mcqueen

Philosophy Faculty Articles and Research

The primary quantum mechanical equation of motion entails that measurements typically do not have determinate outcomes, but result in superpositions of all possible outcomes. Dynamical collapse theories (e.g. GRW) supplement this equation with a stochastic Gaussian collapse function, intended to collapse the superposition of outcomes into one outcome. But the Gaussian collapses are imperfect in a way that leaves the superpositions intact. This is the tails problem. There are several ways of making this problem more precise. But many authors dismiss the problem without considering the more severe formulations. Here I distinguish four distinct tails problems. The first (bare ...


Information Gain In Tomography–A Quantum Signature Of Chaos, Vaibhav Madhok, Carlos A. Riofrío, Shohini Ghose, Ivan H. Deutsch Jan 2014

Information Gain In Tomography–A Quantum Signature Of Chaos, Vaibhav Madhok, Carlos A. Riofrío, Shohini Ghose, Ivan H. Deutsch

Physics and Computer Science Faculty Publications

We find quantum signatures of chaos in various metrics of information gain in quantum tomography. We employ a quantum state estimator based on weak collective measurements of an ensemble of identically prepared systems. The tomographic measurement record consists of a sequence of expectation values of a Hermitian operator that evolves under repeated application of the Floquet map of the quantum kicked top. We find an increase in information gain and, hence, higher fidelities in the reconstruction algorithm when the chaoticity parameter map increases. The results are well predicted by random matrix theory.


Local Quantum Protocols For Separable Measurements With Many Parties, Scott M. Cohen May 2013

Local Quantum Protocols For Separable Measurements With Many Parties, Scott M. Cohen

Physics Faculty Publications and Presentations

In a recent paper [ S. M. Cohen Phys. Rev. A 84 052322 (2011)], we showed how to construct a protocol for implementing a bipartite, separable quantum measurement using only local operations on subsystems and classical communication between parties (LOCC) within any fixed number of rounds of communication, whenever such a protocol exists. Here, we generalize that construction to one that applies for any number of parties. One important observation is that the construction automatically determines the ordering of the parties' measurements, overcoming a significant apparent difficulty in designing protocols for more than two parties. We also present various other results ...


A Gauge Theoretic Treatment Of Rovibrational Motion In Diatoms, Gregory Colarch Dec 2012

A Gauge Theoretic Treatment Of Rovibrational Motion In Diatoms, Gregory Colarch

UNLV Theses, Dissertations, Professional Papers, and Capstones

The Born-Oppenheimer approximation has long been the standard approach to solving the Schrödinger equation for diatomic molecules. In it, nuclear and electronic motions are separated into "slow" and "fast" degrees of freedom and couplings between the two are ignored. The neglect of non-adiabatic couplings leads to an incomplete description of diatomic motion, and in a more refined approach, non-adiabatic couplings are uncoupled by transforming the angular momentum of the molecule and electrons into the body-fixed frame.

In this thesis we examine a "modern" form of the Born-Oppenheimer approximation by exploiting a gauge theoretic approach in a description of molecular motion ...


Non-Fermi Liquid Transport And "Universal" Ratios In Quantum Griffiths Phases, David Nozadze, Thomas Vojta Sep 2012

Non-Fermi Liquid Transport And "Universal" Ratios In Quantum Griffiths Phases, David Nozadze, Thomas Vojta

Physics Faculty Research & Creative Works

We use the semi-classical Boltzmann equation to investigate transport properties such as electrical resistivity, thermal resistivity, thermopower, and the Peltier coefficient of disordered metals close to an antiferromagnetic quantum phase transition. In the quantum Griffiths phase, the electrons are scattered by spin-fluctuations in the rare regions. This leads to singular temperature dependencies not just at the quantum critical point, but in the entire Griffiths phase. We show that the resulting non-universal power-laws in transport properties are controlled by the same Griffiths exponent λ which governs the thermodynamics. λ takes the value zero at the quantum critical point and increases throughout ...


Spectroscopy And Dynamics Of The Predissociated, Quasi-Linear S₂ State Of Chlorocarbene, Chong Tao, Craig A. Richmond, Calvin Mukarakate, Scott H. Kable, George B. Bacskay, Eric C. Brown, Richard Dawes, Phalgun Lolur, Scott A. Reid Sep 2012

Spectroscopy And Dynamics Of The Predissociated, Quasi-Linear S₂ State Of Chlorocarbene, Chong Tao, Craig A. Richmond, Calvin Mukarakate, Scott H. Kable, George B. Bacskay, Eric C. Brown, Richard Dawes, Phalgun Lolur, Scott A. Reid

Chemistry Faculty Research & Creative Works

In this work, we report on the spectroscopy and dynamics of the quasi-linear S2 state of chlorocarbene, CHCl, and its deuterated isotopologue using optical-optical double resonance (OODR) spectroscopy through selected rovibronic levels of the S1 state. This study, which represents the first observation of the S2 state in CHCl, builds upon our recent examination of the corresponding state in CHF, where pronounced mode specificity was observed in the dynamics, with predissociation rates larger for levels containing bending excitation. In the present work, a total of 14 S2 state vibrational levels with angular momentum 1 were observed ...


Fully Differential Cross Section For Four Body Charge Transfer Process, Ujjal Chowdhury, Allison L. Harris, Jerry Peacher, Don H. Madison Jul 2012

Fully Differential Cross Section For Four Body Charge Transfer Process, Ujjal Chowdhury, Allison L. Harris, Jerry Peacher, Don H. Madison

Physics Faculty Research & Creative Works

Recently experimental fully differential cross sections (FDCS) have been reported for double capture in proton helium collisions which disagree with existing theoretical calculations by two orders of magnitude. We introduce here a theoretical model for charge transfer processes which is fully quantum mechanical and takes all post collision interactions (PCI) between the particles into account exactly. The results of this model are in much better agreement with experimental data.


Manipulating Atomic Fragmentation Processes By Controlling The Projectile Coherence, Kisra N. Egodapitiya, Sachin D. Sharma, Ahmad Hasan, Aaron C. Laforge, Don H. Madison, Robert Moshammer, Michael Schulz Apr 2011

Manipulating Atomic Fragmentation Processes By Controlling The Projectile Coherence, Kisra N. Egodapitiya, Sachin D. Sharma, Ahmad Hasan, Aaron C. Laforge, Don H. Madison, Robert Moshammer, Michael Schulz

Physics Faculty Research & Creative Works

We have measured the scattering angle dependence of cross sections for ionization in p+H2 collisions for a fixed projectile energy loss. Depending on the projectile coherence, interference due to indistinguishable diffraction of the projectile from the two atomic centers was either present or absent in the data. This shows that, due to the fundamentals of quantum mechanics, the preparation of the beam must be included in theoretical calculations. The results have far-reaching implications on formal atomic scattering theory because this critical aspect has been overlooked for several decades.


Interference Of Bose-Einstein Condensates: Quantum Nonlocal Effects, Wj Mullin, F Laloe Feb 2011

Interference Of Bose-Einstein Condensates: Quantum Nonlocal Effects, Wj Mullin, F Laloe

William J. Mullin

Quantum systems in Fock states do not have a phase. When two or more Bose-Einstein condensates are sent into interferometers, they nevertheless acquire a relative phase under the effect of quantum measurements. The usual explanation relies on spontaneous symmetry breaking, where phases are ascribed to all condensates and treated as unknown classical quantities. However, this image is not always sufficient: when all particles are measured, quantum mechanics predicts probabilities that are sometimes in contradiction with it, as illustrated by quantum violations of local realism. In this Rapid communication, we show that interferometers can be used to demonstrate a large variety ...


Equivalent Dynamical Complexity In A Many-Body Quantum And Collective Human System, Neil F. Johnson, Josef Ashkenazi, Zhenyuan Zhao, Luis Quiroga Jan 2011

Equivalent Dynamical Complexity In A Many-Body Quantum And Collective Human System, Neil F. Johnson, Josef Ashkenazi, Zhenyuan Zhao, Luis Quiroga

Physics Articles and Papers

Proponents of Complexity Science believe that the huge variety of emergent phenomena observed throughout nature, are generated by relatively few microscopic mechanisms. Skeptics however point to the lack of concrete examples in which a single mechanistic model manages to capture relevant macroscopic and microscopic properties for two or more distinct systems operating across radically different length and time scales. Here we show how a single complexity model built around cluster coalescence and fragmentation, can cross the fundamental divide between many-body quantum physics and social science. It simultaneously (i) explains a mysterious recent finding of Fratini et al. concerning quantum many-body ...


Poincare Recurrence And Spectral Cascades In Three-Dimensional Quantum Turbulence, George Vahala, Jeffrey Yepez, Linda L. Vahala, Min Soe, Bo Zhang, Sean Ziegeler Jan 2011

Poincare Recurrence And Spectral Cascades In Three-Dimensional Quantum Turbulence, George Vahala, Jeffrey Yepez, Linda L. Vahala, Min Soe, Bo Zhang, Sean Ziegeler

Electrical & Computer Engineering Faculty Publications

The time evolution of the ground state wave function of a zero-temperature Bose-Einstein condensate (BEC) gas is well described by the Hamiltonian Gross-Pitaevskii (GP) equation. Using a set of appropriately interleaved unitary collision-stream operators, a qubit lattice gas algorithm is devised, which on taking moments, recovers the Gross-Pitaevskii (GP) equation under diffusion ordering (time scales as length2). Unexpectedly, there is a class of initial states whose Poincaré recurrence time is extremely short and which, as the grid resolution is increased, scales with diffusion ordering (and not as length3). The spectral results of J. Yepez et al. [Phys. Rev ...


Unitary-Quantum-Lattice Algorithm For Two-Dimensional Quantum Turbulence, Bo Zhang, George Vahala, Linda L. Vahala, Min Soe Jan 2011

Unitary-Quantum-Lattice Algorithm For Two-Dimensional Quantum Turbulence, Bo Zhang, George Vahala, Linda L. Vahala, Min Soe

Electrical & Computer Engineering Faculty Publications

Quantum vortex structures and energy cascades are examined for two-dimensional quantum turbulence (2D QT) at zero temperature. A special unitary evolution algorithm, the quantum lattice algorithm, is employed to simulate the Bose-Einstein condensate governed by the Gross-Pitaevskii (GP) equation. A parameter regime is uncovered in which, as in 3D QT, there is a short Poincare recurrence time. It is demonstrated that such short recurrence times are destroyed by stronger nonlinear interaction. The similar loss of Poincare recurrence is also seen in the 3D GP equation. Various initial conditions are considered in an attempt to discern if 2D QT exhibits inverse ...


Ultrafast Optical Study Of Small Gold Monolayer Protected Clusters: A Closer Look At Emission, S. Hei Yau, O. Varnavski, John D. Gilbertson, Bert D. Chandler, G. Ramakrishna, T. Goodson May 2010

Ultrafast Optical Study Of Small Gold Monolayer Protected Clusters: A Closer Look At Emission, S. Hei Yau, O. Varnavski, John D. Gilbertson, Bert D. Chandler, G. Ramakrishna, T. Goodson

Chemistry Faculty Research

Monolayer-protected metal nanoclusters (MPCs) were investigated to probe their fundamental excitation and emission properties. In particular, gold MPCs were probed by steady-state and time-resolved spectroscopic measurements; the results were used to examine the mechanism of emission in relation to the excited states in these systems. In steady-state measurements, the photoluminescence of gold clusters in the range of 25 to 140 atoms was considerably stronger relative to larger particle analogues. The increase in emission efficiency (for Au25, Au55, and Au140 on the order of 10-5) over bulk gold may arise from a different mechanism of photoluminescence, as suggested by measurements on ...


Theoretical And Computational Study Of Time Dependent Scattering On A 2d Surface, Michael Sohn Apr 2010

Theoretical And Computational Study Of Time Dependent Scattering On A 2d Surface, Michael Sohn

UNLV Theses, Dissertations, Professional Papers, and Capstones

The quantum mechanical treatment of the elastic scattring of atoms from a crystal surface provides valuable information, such as surface properties and gas-surface interaction potentials. However, since it is based on the stationary state solution, it does not provide the details of the scattering process in the neighborhood of the surface, especially when atoms are physically adsorbed. In this thesis, the time evolution of the scattering process is treated in 2D with a model potential, V(x, z) = -|g|δ(z) + λδ(z)cos(2πx/a), using the Gaussian wave packet approach. The focus is on the case where the ...


A Hands-On Introduction To Single Photons And Quantum Mechanics For Undergraduates, Brett J. Pearson, David P. Jackson Apr 2010

A Hands-On Introduction To Single Photons And Quantum Mechanics For Undergraduates, Brett J. Pearson, David P. Jackson

Faculty and Staff Publications By Year

We describe a series of experiments used in a sophomore-level quantum physics course that are designed to provide students with a hands-on introduction to quantum mechanics. By measuring correlations, we demonstrate that a helium-neon laser produces results consistent with a classical model of light. We then demonstrate that a light source derived from a spontaneous parametric down-conversion process produces results that can only be described using a quantum theory of light, thus providing a (nearly) single-photon source. These single photons are then sent into a Mach–Zehnder interferometer, and interference fringes are observed whenever the path of the photons cannot ...


Foundations And Interpretations Of Quantum Mechanics, Cory Johnson May 2008

Foundations And Interpretations Of Quantum Mechanics, Cory Johnson

Honors Theses

The first famous thought experiment of Einstein gives rise to his theories of relativity, the bedrock of modern astrophysics and cosmology. His second famous thought experiment begins the investigation into the foundations of quantum mechanics. It leads to a paradox, inspiring various 'no-go' theorems proven by Bell, Kochen, and Specker. Physicists and philosophers worldwide become increasingly dissatisfied with the probabilistic complementarity interpretation (Born-Bohr) and eventually offer their own accounts of the theory. By the end of the 20th century two alternative approaches stand out as the best candidates: Both the hidden variables interpretation (de Broglie-Bohm) and the many worlds interpretation ...


Interference Of Bose-Einstein Condensates: Quantum Nonlocal Effects, Wj Mullin, F Laloe Jan 2008

Interference Of Bose-Einstein Condensates: Quantum Nonlocal Effects, Wj Mullin, F Laloe

Physics Department Faculty Publication Series

Quantum systems in Fock states do not have a phase. When two or more Bose-Einstein condensates are sent into interferometers, they nevertheless acquire a relative phase under the effect of quantum measurements. The usual explanation relies on spontaneous symmetry breaking, where phases are ascribed to all condensates and treated as unknown classical quantities. However, this image is not always sufficient: when all particles are measured, quantum mechanics predicts probabilities that are sometimes in contradiction with it, as illustrated by quantum violations of local realism. In this Rapid communication, we show that interferometers can be used to demonstrate a large variety ...


A General Quantum Mechanical Method To Predict Positron Spectroscopy, Paul E. Adamson Sep 2007

A General Quantum Mechanical Method To Predict Positron Spectroscopy, Paul E. Adamson

Theses and Dissertations

The nuclear-electronic orbital (NEO) method was modified and extended to positron systems. NEO - second-order Moeller-Plesset perturbation (MP2) energies and annihilation rates were calculated for the positronium hydride (PsH) system, and the effects of basis set size on correlation energies captured with the NEO-MP2 and NEO-full configuration interaction (FCI) methods are compared and discussed. Equilibrium geometries and vibrational energy levels were computed for the LiX and e+LiX (X = H, F, Cl) systems at the MP2 and NEO-MP2 levels. It was found that anharmonicity plays a significant role, specifically in the differences between the vibrational energy levels of the LiX and ...


Gauging Newton’S Law, James Thomas Wheeler Apr 2007

Gauging Newton’S Law, James Thomas Wheeler

All Physics Faculty Publications

We derive both Lagrangian and Hamiltonian mechanics as gauge theories of Newtonian mechanics. Systematic development of the distinct symmetries of dynamics and measurement suggest that gauge theory may be motivated as a reconciliation of dynamics with measurement. Applying this principle to Newton's law with the simplest measurement theory leads to Lagrangian mechanics, while use of conformal measurement theory leads to Hamiltonian mechanics.PACS Nos.: 45.20.Jj, 11.25.Hf, 45.10.–b [ABSTRACT FROM AUTHOR]


Lattice Quantum Algorithm For The Schrodinger Wave Equation In 2+1 Dimensions With A Demonstration By Modeling Soliton Instabilities, Jeffrey Yepez, George Vahala, Linda L. Vahala Dec 2005

Lattice Quantum Algorithm For The Schrodinger Wave Equation In 2+1 Dimensions With A Demonstration By Modeling Soliton Instabilities, Jeffrey Yepez, George Vahala, Linda L. Vahala

Electrical & Computer Engineering Faculty Publications

A lattice-based quantum algorithm is presented to model the non-linear Schrödinger-like equations in 2 + 1 dimensions. In this lattice-based model, using only 2 qubits per node, a sequence of unitary collide (qubit-qubit interaction) and stream (qubit translation) operators locally evolve a discrete field of probability amplitudes that in the long-wavelength limit accurately approximates a non-relativistic scalar wave function. The collision operator locally entangles pairs of qubits followed by a streaming operator that spreads the entanglement throughout the two dimensional lattice. The quantum algorithmic scheme employs a non-linear potential that is proportional to the moduli square of the wave function. The ...