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Simplified Hartree-Fock Computations on Second-Row Atoms
Simplified Hartree-Fock Computations on Second-Row Atoms S. M. Blinder Wolfram Research, Inc. Champaign, IL 61820, USA May 18, 2021 Modern computational quantum chemistry has developed to a large extent beginning with applications of the Hartree-Fock method to atoms and molecules[1]. Density-functional methods have now largely supplanted conventional Hartree-Fock computations in current applications of computational chemistry. Still, from a pedagogical point of view, an un- derstanding of the original methods remains a necessary preliminary. However, since more elaborate Hartree-Fock computations are now no longer needed, it will suffice to consider a computationally simplified application of the method[2]. Accordingly, we will represent the many-electron wavefunction by a single closed-shell Slater determinant and use basis functions which are simple Slater-type orbitals. This is in contrast to the more elaborate Hartree-Fock computations, which might use multi-determinant wavefunctions and double- zeta basis functions. All of the symbolic and numerical operations were carried out using Mathematica. We consider Hartree-Fock computations on the ground states of the second-row atoms He through Ne, Z = 2 to 10, using the simplest set of orthonormalized 1s, 2s and 2p orbital functions: s α3=2 3β5 α + β = p e−αr; = 1 − r e−βr; 1s π 2s π(α2 − αβ + β2) 3 5=2 γ −γr 2pfx;y;zg = p re fsin θ cos φ, sin θ sin φ, cos θg: (1) arXiv:2105.07018v1 [quant-ph] 14 May 2021 π An orbital function multiplied by a spin function α or β is known as a spinorbital, a product of the form ( α φ(x) = (r) : (2) β 1 A simple representation of a many-electron atom is given by a Slater determinant con- structed from N occupied spin-orbitals: φa(1) φb(1) : : : φn(1) 1 φa(2) φb(2) : : : φn(2) Ψ(1;:::;N) = p ; (3) . -
An Atomic Physics Perspective on the New Kilogram Defined by Planck's Constant
An atomic physics perspective on the new kilogram defined by Planck’s constant (Wolfgang Ketterle and Alan O. Jamison, MIT) (Manuscript submitted to Physics Today) On May 20, the kilogram will no longer be defined by the artefact in Paris, but through the definition1 of Planck’s constant h=6.626 070 15*10-34 kg m2/s. This is the result of advances in metrology: The best two measurements of h, the Watt balance and the silicon spheres, have now reached an accuracy similar to the mass drift of the ur-kilogram in Paris over 130 years. At this point, the General Conference on Weights and Measures decided to use the precisely measured numerical value of h as the definition of h, which then defines the unit of the kilogram. But how can we now explain in simple terms what exactly one kilogram is? How do fixed numerical values of h, the speed of light c and the Cs hyperfine frequency νCs define the kilogram? In this article we give a simple conceptual picture of the new kilogram and relate it to the practical realizations of the kilogram. A similar change occurred in 1983 for the definition of the meter when the speed of light was defined to be 299 792 458 m/s. Since the second was the time required for 9 192 631 770 oscillations of hyperfine radiation from a cesium atom, defining the speed of light defined the meter as the distance travelled by light in 1/9192631770 of a second, or equivalently, as 9192631770/299792458 times the wavelength of the cesium hyperfine radiation. -
A Self-Interaction-Free Local Hybrid Functional: Accurate Binding
A self-interaction-free local hybrid functional: accurate binding energies vis-`a-vis accurate ionization potentials from Kohn-Sham eigenvalues Tobias Schmidt,1, ∗ Eli Kraisler,2, ∗ Adi Makmal,2, † Leeor Kronik,2 and Stephan K¨ummel1 1Theoretical Physics IV, University of Bayreuth, 95440 Bayreuth, Germany 2Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100,Israel (Dated: September 12, 2018) We present and test a new approximation for the exchange-correlation (xc) energy of Kohn- Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free of one-electron self-interaction, respects constraints derived from uniform coordinate scaling, and has the correct asymptotic behavior of the xc energy density. It contains one parameter that is not determined ab initio. We investigate whether it is possible to construct a functional that yields accurate binding energies and affords other advantages, specifically Kohn-Sham eigenvalues that reliably reflect ionization potentials. Tests for a set of atoms and small molecules show that within our local-hybrid form accurate binding energies can be achieved by proper optimization of the free parameter in our functional, along with an improvement in dissociation energy curves and in Kohn-Sham eigenvalues. However, the correspondence of the latter to experimental ionization potentials is not yet satisfactory, and if we choose to optimize their prediction, a rather different value of the functional’s parameter is obtained. We put this finding in a larger context by discussing similar observations for other functionals and possible directions for further functional development that our findings suggest. -
Units and Magnitudes (Lecture Notes)
physics 8.701 topic 2 Frank Wilczek Units and Magnitudes (lecture notes) This lecture has two parts. The first part is mainly a practical guide to the measurement units that dominate the particle physics literature, and culture. The second part is a quasi-philosophical discussion of deep issues around unit systems, including a comparison of atomic, particle ("strong") and Planck units. For a more extended, profound treatment of the second part issues, see arxiv.org/pdf/0708.4361v1.pdf . Because special relativity and quantum mechanics permeate modern particle physics, it is useful to employ units so that c = ħ = 1. In other words, we report velocities as multiples the speed of light c, and actions (or equivalently angular momenta) as multiples of the rationalized Planck's constant ħ, which is the original Planck constant h divided by 2π. 27 August 2013 physics 8.701 topic 2 Frank Wilczek In classical physics one usually keeps separate units for mass, length and time. I invite you to think about why! (I'll give you my take on it later.) To bring out the "dimensional" features of particle physics units without excess baggage, it is helpful to keep track of powers of mass M, length L, and time T without regard to magnitudes, in the form When these are both set equal to 1, the M, L, T system collapses to just one independent dimension. So we can - and usually do - consider everything as having the units of some power of mass. Thus for energy we have while for momentum 27 August 2013 physics 8.701 topic 2 Frank Wilczek and for length so that energy and momentum have the units of mass, while length has the units of inverse mass. -
Estimation of Forest Aboveground Biomass and Uncertainties By
Urbazaev et al. Carbon Balance Manage (2018) 13:5 https://doi.org/10.1186/s13021-018-0093-5 RESEARCH Open Access Estimation of forest aboveground biomass and uncertainties by integration of feld measurements, airborne LiDAR, and SAR and optical satellite data in Mexico Mikhail Urbazaev1,2* , Christian Thiel1, Felix Cremer1, Ralph Dubayah3, Mirco Migliavacca4, Markus Reichstein4 and Christiane Schmullius1 Abstract Background: Information on the spatial distribution of aboveground biomass (AGB) over large areas is needed for understanding and managing processes involved in the carbon cycle and supporting international policies for climate change mitigation and adaption. Furthermore, these products provide important baseline data for the development of sustainable management strategies to local stakeholders. The use of remote sensing data can provide spatially explicit information of AGB from local to global scales. In this study, we mapped national Mexican forest AGB using satellite remote sensing data and a machine learning approach. We modelled AGB using two scenarios: (1) extensive national forest inventory (NFI), and (2) airborne Light Detection and Ranging (LiDAR) as reference data. Finally, we propagated uncertainties from feld measurements to LiDAR-derived AGB and to the national wall-to-wall forest AGB map. Results: The estimated AGB maps (NFI- and LiDAR-calibrated) showed similar goodness-of-ft statistics (R 2, Root Mean Square Error (RMSE)) at three diferent scales compared to the independent validation data set. We observed diferent spatial patterns of AGB in tropical dense forests, where no or limited number of NFI data were available, with higher AGB values in the LiDAR-calibrated map. We estimated much higher uncertainties in the AGB maps based on two-stage up-scaling method (i.e., from feld measurements to LiDAR and from LiDAR-based estimates to satel- lite imagery) compared to the traditional feld to satellite up-scaling. -
Account 0103 - 5053 $6.00+0.00Ac Carbocations on Zeolites
J. Braz. Chem. Soc., Vol. 22, No. 7, 1197-1205, 2011. Printed in Brazil - ©2011 Sociedade Brasileira de Química Account 0103 - 5053 $6.00+0.00Ac Carbocations on Zeolites. Quo Vadis? Claudio J. A. Mota* and Nilton Rosenbach Jr.# Instituto de Química and INCT de Energia e Ambiente, Universidade Federal do Rio de Janeiro, Cidade Universitária, CT Bloco A, 21941-909 Rio de Janeiro-RJ, Brazil A natureza dos carbocátions adsorvidos na superfície da zeólita é discutida neste artigo, destacando estudos experimentais e teóricos. A adsorção de halogenetos de alquila sobre zeólitas trocadas com metais tem sido usada para estudar o equilíbrio entre alcóxidos, que são espécies covalentes, e carbocátions, que têm natureza iônica. Cálculos teóricos indicam que os carbocátions são mínimos (intermediários) na superfície de energia potencial e estabilizados por ligações hidrogênio com os átomos de oxigênio da estrutura zeolítica. Os resultados indicam que zeólitas se comportam como solventes sólidos, estabilizando a formação de espécies iônicas. The nature of carbocations on the zeolite surface is discussed in this account, highlighting experimental and theoretical studies. The adsorption of alkylhalides over metal-exchanged zeolites has been used to study the equilibrium between covalent alkoxides and ionic carbocations. Theoretical calculations indicated that the carbocations are minima (intermediates) on the potential energy surface and stabilized by hydrogen bonds with the framework oxygen atoms. The results indicate that zeolites behave like solid solvents, stabilizing the formation of ionic species. Keywords: zeolites, carbocations, alkoxides, catalysis, acidity 1. Introduction Thus, NH4Y can be prepared by exchange of the NaY with ammonium salt solutions. An acidic material can Zeolites are crystalline aluminosilicates with pores of be obtained by calcination of the ammonium-exchanged molecular dimensions. -
The Mystery of Gravitation and the Elementary Graviton Loop Tony Bermanseder
The Mystery of Gravitation and the Elementary Graviton Loop Tony Bermanseder [email protected] This message shall address the mystery of gravitation and will prove to be a pertinent cornerstone for terrestrial scientists, who are searching for the unification physics in regards to their cosmologies. This message so requires familiarity with technical nomenclature, but I shall attempt to simplify sufficiently for all interested parties to follow the outlines. 1. Classically metric Newtonian-Einsteinian Gravitation and the Barycentre! 2. Quantum Gravitation and the Alpha-Force - Why two mass-charges attract each other! 3. Gauge-Vortex Gravitons in Modular String-Duality! 4. The Positronium Exemplar! 1. Classically metric Newtonian-Einsteinian Gravitation and the Barycentre! Most of you are know of gravity as the long-range force {F G}, given by Isaac Newton as the interaction between two masses {m 1,2 }, separated by a distance R and in the formula: 2 {F G =G.m 1.m 2/R } and where G is Newton's Gravitational Constant, presently measured as -11 -10 about 6.674x10 G-units and maximized in Planck- or string units as G o=1.111..x10 G-units. The masses m 1,2 are then used as 'point-masses', meaning that the mass of an object can be thought of as being centrally 'concentrated' as a 'centre of mass' and/or as a 'centre of gravity'. 24 For example, the mass of the earth is about m 1=6x10 kg and the mass of the sun is about 30 m2=2x10 kg and so as 'point-masses' the earth and the sun orbit or revolve about each other with a centre of mass or BARYCENTRE within the sun, but displaced towards the line connecting the two bodies. -
Improving the Accuracy of the Numerical Values of the Estimates Some Fundamental Physical Constants
Improving the accuracy of the numerical values of the estimates some fundamental physical constants. Valery Timkov, Serg Timkov, Vladimir Zhukov, Konstantin Afanasiev To cite this version: Valery Timkov, Serg Timkov, Vladimir Zhukov, Konstantin Afanasiev. Improving the accuracy of the numerical values of the estimates some fundamental physical constants.. Digital Technologies, Odessa National Academy of Telecommunications, 2019, 25, pp.23 - 39. hal-02117148 HAL Id: hal-02117148 https://hal.archives-ouvertes.fr/hal-02117148 Submitted on 2 May 2019 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. Improving the accuracy of the numerical values of the estimates some fundamental physical constants. Valery F. Timkov1*, Serg V. Timkov2, Vladimir A. Zhukov2, Konstantin E. Afanasiev2 1Institute of Telecommunications and Global Geoinformation Space of the National Academy of Sciences of Ukraine, Senior Researcher, Ukraine. 2Research and Production Enterprise «TZHK», Researcher, Ukraine. *Email: [email protected] The list of designations in the text: l -
Spacetime, Ontology, and Structural Realism Edward Slowik
International Studies in the Philosophy of Science Vol. 19, No. 2, July 2005, pp. 147–166 Spacetime, Ontology, and Structural Realism Edward Slowik TaylorCISP124928.sgm10.1080/02698590500249456International0269-8595Original2005Inter-University192000000JulyEdwardSlowikDepartmenteslowik@winona.edu and Article (print)/1469-9281Francis 2005of Studies PhilosophyWinona Foundation Ltd in the Philosophy (online) State of UniversityWinonaMN Science 55987-5838USA This essay explores the possibility of constructing a structural realist interpretation of spacetime theories that can resolve the ontological debate between substantivalists and relationists. Drawing on various structuralist approaches in the philosophy of mathemat- ics, as well as on the theoretical complexities of general relativity, our investigation will reveal that a structuralist approach can be beneficial to the spacetime theorist as a means of deflating some of the ontological disputes regarding similarly structured spacetimes. 1. Introduction Although its origins can be traced back to the early twentieth century, structural real- ism (SR) has only recently emerged as a serious contender in the debates on the status of scientific entities. SR holds that what is preserved in successive theory change is the abstract mathematical or structural content of a theory, rather than the existence of its theoretical entities. Some of the benefits that can be gained from SR include a plausible account of the progressive empirical success of scientific theorizing (thus avoiding the ‘no miracles’ -
Mapping Weak Gravitational Lensing Signals from Low-Redshift Galaxy Clusters to Compare Dark Matter and X-Ray Gas Substructures
MAPPING WEAK GRAVITATIONAL LENSING SIGNALS FROM LOW-REDSHIFT GALAXY CLUSTERS TO COMPARE DARK MATTER AND X-RAY GAS SUBSTRUCTURES. CLAIRE HAWKINS BROWN UNIVERSITY MAY 2020 1 Contents Acknowledgements: ...................................................................................................................................... 3 Abstract: ........................................................................................................................................................ 4 Introduction: .................................................................................................................................................. 5 Background: .................................................................................................................................................. 7 GR and Gravitational Lensing .................................................................................................................. 7 General Relativity ................................................................................................................................. 7 Gravitational Lensing ............................................................................................................................ 9 Galaxy Clusters ....................................................................................................................................... 11 Introduction to Galaxy Clusters ......................................................................................................... -
ACF NATIONALS 2018 ROUND 1 PRELIMS 1 Packet by OXFORD + DUKE
ACF NATIONALS 2018 ROUND 1 PRELIMS 1 packet by OXFORD + DUKE authors Oxford: Daoud Jackson, George Charlson, Jacob Robertson, Freddy Potts, Chris Stern Duke: Ryan Humphrey, Gabe Guedes, Lucian Li, Annabelle Yang ACF Nationals 2018 | Packet: Oxford + Duke | Page 1 Editors: Jordan Brownstein, Andrew Hart, Stephen Liu, Aaron Rosenberg, Andrew Wang, Ryan Westbrook Tossups 1. ARCIMBOLDO (ar-chim-BOL-do) and the auto-rickshaw platform process data from this technique. The sphere-of- influence algorithm for this technique helps differentiate solvents and the target molecule, and like the free lunch algorithm, is found in the SHELXE (“shell X-E”) package. Data from this technique can be more easily processed by repeating data collection after either using a laser to induce radiation damage in the sample, or soaking the sample in a heavy metal compound. This is the most prominent technique for which Rigaku produces instruments, including the MiniFlex. MAD, SAD, and isomorphous replacement are methods used in this technique to solve the phase problem. The systematic absences from this technique are used to help find the space group of the analyte, which must be determined in order to solve the final structure. For 10 points, name this technique that uses Bragg’s law to determine the structure of a crystal. ANSWER: x-ray diffraction [accept x-ray crystallography or XRD] 2. Five years after this man’s death, his diaries were collected by the manager of the Pomeranian Mortgage Bank, including correspondences produced while he lived with his former lieutenant Wilhelm Junker. This man’s peaceful meeting with Omukama Kabalega (oh-moo-KAH-mah kah-bah-LEH-gah) is commemorated by a cone-shaped structure at the Mparo Royal Tombs. -
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International Journal of Theoretical and Mathematical Physics 2021, 11(1): 29-59 DOI: 10.5923/j.ijtmp.20211101.03 Measurement Quantization Describes the Physical Constants Jody A. Geiger 1Department of Research, Informativity Institute, Chicago, IL, USA Abstract It has been a long-standing goal in physics to present a physical model that may be used to describe and correlate the physical constants. We demonstrate, this is achieved by describing phenomena in terms of Planck Units and introducing a new concept, counts of Planck Units. Thus, we express the existing laws of classical mechanics in terms of units and counts of units to demonstrate that the physical constants may be expressed using only these terms. But this is not just a nomenclature substitution. With this approach we demonstrate that the constants and the laws of nature may be described with just the count terms or just the dimensional unit terms. Moreover, we demonstrate that there are three frames of reference important to observation. And with these principles we resolve the relation of the physical constants. And we resolve the SI values for the physical constants. Notably, we resolve the relation between gravitation and electromagnetism. Keywords Measurement Quantization, Physical Constants, Unification, Fine Structure Constant, Electric Constant, Magnetic Constant, Planck’s Constant, Gravitational Constant, Elementary Charge ground state orbital a0 and mass of an electron me – both 1. Introduction measures from the 2018 CODATA – we resolve fundamental length l . And we continue with the resolution of We present expressions, their calculation and the f the gravitational constant G, Planck’s reduced constant ħ corresponding CODATA [1,2] values in Table 1.