Rovibrational, excitation of molecules by atoms

The results of close coupling (CC) and infinite order sudden (IOS) approximation calculations of cross sections for rovibrational excitation of both para and ortho H(_2) by He are presented. Large discrepancies are found between the present CC results and those of Lin and Secrest (1979) and Lin (1979). The v = O → 1 vibrationally inelastic cross sections are found to differ from those of Lin by factors attaining four orders of magnitude close to the v = 1 excitation threshold. Also, structure in the variation of both vibrationally elastic and inelastic cross sections with energy, reported by Lin and Secrest, and Lin, is absent in the present results. The present CC results are found to be in good quantitative agreement with the coupled states calculations of Alexander and McGuire (1976). Agreement with the IOS calculations is only qualitative but improves with increasing collision energy, consistent with the progressive failure of the energy sudden component of the IOS approximation as the collision energy falls. The values of the vibrational relaxation rate coefficient calculated from the CC results fall below the experimental data of Audibert et al. (1976) at low temperature. This is most probably due to the relatively poor description of the H(_2) system employed, in particular the interaction potential of Gordon and Secrest (1970). The CC results are employed to investigate the accuracy of two energy sudden factorisation schemes. The factorisation which includes off-energy-shell effects is shown to be more accurate than that which does not. However, neither scheme produces cross sections which obey detailed balance. The present IOS results are in good agreement with the adiabatic distorted wave IOS calculations of Bieniek (1980) at low energy. However, as the collision energy increases significant discrepancies appear. For H(_2) + He it appears that at energies sufficiently high for the IOS approximation to be valid the use of adiabatic distorted wave techniques is not valid. Exploratory IOS calculations of rovibrational excitation of H(_2) by h(^+) are reported and discussed. There appears to be evidence that the comparison between theoretical and experimental values of rovibrational cross sections presented by Schinke et al. (1980) and Schinke (1980) is distorted by their restricted numerical methods and faults in their basis wavefunctions

Mathematical Methods in Quantum Chemistry

The field of quantum chemistry is concerned with the modelling and simulation of the behaviour of molecular systems on the basis of the fundamental equations of quantum mechanics. Since these equations exhibit an extreme case of the curse of dimensionality (the Schrödinger equation for N electrons being a partial differential equation on R3N ), the quantum-chemical simulation of even moderate-size molecules already requires highly sophisticated model-reduction, approximation, and simulation techniques. The workshop brought together selected quantum chemists and physicists, and the growing community of mathematicians working in the area, to report and discuss recent advances on topics such as coupled-cluster theory, direct approximation schemes in full configuration-interaction (FCI) theory, interacting Green’s functions, foundations and computational aspects of densityfunctional theory (DFT), low-rank tensor methods, quantum chemistry in the presence of a strong magnetic field, and multiscale coupling of quantum simulations

Efficient, long-range correlation from occupied wavefunctions only

We use continuum mechanics [Tao \emph{et al}, PRL{\bf 103},086401] to approximate the dynamic density response of interacting many-electron systems. Thence we develop a numerically efficient exchange-correlation energy functional based on the Random Phase Approximation (dRPA). The resulting binding energy curve $E(D)$ for thin parallel metal slabs at separation $D$ better agrees with full dRPA calculations than does the Local Density Approximation. We also reproduce the correct non-retarded van der Waals (vdW) power law E(D)\aeq -C_{5/2}D^{-5/2} as $D\to\infty$, unlike most vdW functionals.Comment: 4 pages, 1 figur

Feedback control of atomic Fermi gases

Ultracold atomic Fermi gases are the leading platform for analogue quantum simulation, and provide a promising avenue to study the origin of high-temperature superconductivity in cuprates. However, current experimental approaches to cooling Fermi gases use evaporative cooling, which is limited by poor thermalisation properties of fermions and is non-number-conserving. This prevents the creation of useful analogue simulators of many collective phenomena. This thesis is the first theoretical investigation into the use of continuous-measurement feedback control as an alternative means of cooling an atomic Fermi gas. Since tractable simulation of Fermi gas dynamics requires simplifications to the full quantum field theory, we derive and simulate a fermionic equivalent to the Gross-Pitaevskii equation, generalising a model of feedback-controlled BECs by Haine et al. to multimode ultracold atomic Fermi gases. We demonstrate that in the absence of measurement effects, a suitable control can drive an interacting Fermi gas arbitrarily close to its ground state. However, although control schemes based upon damping spatial density fluctuations work well for single-spatial-mode BECs, we show that they perform poorly for Fermi gases with a large number of atoms due to counter-oscillation of multiple spatial modes, which must exist due to Pauli exclusion. We generalise a feedback-measurement model of BECs by Szigeti et al. to a multimode atomic Fermi gas, and perform stochastic simulations of measured, feedback-controlled fermions in the single-atom and many-atom mean-field limits. The effects of measurement backaction are an important consideration, since in a realistic experiment knowledge of the system state used for feedback must be obtained from measurement, leading to competition between measurement-induced heating and feedback cooling. We show that weaker and less precise measurements cool the system to a lower equilibrium excitation energy, but are unable to place practical lower bounds on measurement strength due to the lack of a system-filter separation. When measurement-induced heating is accounted for, we find that the equilibrium energy per particle scales superlinearly, suggesting that existing control schemes which work well for bosons would not be effective for fermions. In light of this, we propose several avenues of future investigation to overcome this limitation, leaving open the possibility of feedback control of atomic Fermi gases as a pathway to analogue quantum simulation

Collective phenomena in quasi-two-dimensional fermionic polar molecules: band renormalization and excitons

We theoretically analyze a quasi-two-dimensional system of fermionic polar molecules in a harmonic transverse confining potential. The renormalized energy bands are calculated by solving the Hartree-Fock equation numerically for various trap and dipolar interaction strengths. The inter-subband excitations of the system are studied in the conserving time-dependent Hartree-Fock (TDHF) approximation from the perspective of lattice modulation spectroscopy experiments. We find that the excitation spectrum consists of both inter-subband particle-hole excitation continuums and anti-bound excitons, arising from the anisotropic nature of dipolar interactions. The excitonic modes capture the majority of the spectral weight. We also evaluate the inter-subband transition rates in order to investigate the nature of the excitonic modes and find that they are anti-bound states formed from particle-hole excitations arising from several subbands. Our results indicate that the excitonic effects are present for interaction strengths and temperatures accessible in current experiments with polar molecules.Comment: 21 pages, 12 figure

New Quantum Monte Carlo Method for Determining the Equation of State of One-Dimensional Fermions in Harmonic Traps

The system of interacting, trapped fermions in one dimension has been of interest in both the theoretical and experimental communities. This system is realizable experimentally using ultracold atoms in traps, where the interactions can be tuned to simulate a number of important situations in nuclear theory, condensed matter, quantum information, and QCD. Theoretically, however, this system remains a challenge to treat, and no known benchmarks exist for the ground state energy, Tan's contact, or density profiles for the few- to many-body regime. This project implements a lattice Monte Carlo (LMC) method to solve for these quantities. The method blends hybrid Monte Carlo (HMC) - a pillar of lattice quantum chromodynamics (lattice QCD) - with a non-uniform lattice defined using Gauss-Hermite quadrature points and weights. This coordinate basis is the natural one for the harmonic oscillator trapping potential, and can be generalized to traps of other shapes. Using this method, we determine the ground-state energy and Tan's contact of attractively interacting few-fermion systems in a one-dimensional harmonic trap, for a range of couplings and particle numbers. Complementing those results, we show the corresponding density profiles. We present results for $N = 4,...,20$ particles - and the method is capable of extending beyond that. The method is the first lattice calculation of its kind, and is exact up to statistical and systematic uncertainties, which we account for. Our results are therefore a benchmark for other methods and a prediction for ultracold-atom experiments.OSU Arts and Sciences Undergraduate Research ScholarshipNational Science Foundation Nuclear Theory Program Grant No. PHY1306520National Science Foundation REU Program Grant No. ACI1156614No embargoAcademic Major: Physic

Ultracold Molecules: The Effect of Electromagnetic Fields

There is great interest within the physics and chemistry communities in the properties of ultracold molecules. Electromagnetic fields can be used to create, trap, and modify the collisional dynamics of ultracold molecules, and thus the properties of ultracold molecules in electromagnetic fields is of growing importance. This thesis examines some of the effects of externally applied electromagnetic fields on ultracold molecules. Initially, magnetic Feshbach resonances in combined electric and magnetic fields are examined in the collisions of He($^1S$)+SO($^3\Sigma^-$). Through detailed quantum scattering calculations, it is then shown that the sympathetic cooling of NH($^3\Sigma^-$) molecules with Mg atoms has a good prospect of success, a first for a neutral molecular system. Detailed quantum scattering calculations are performed for a wide range of collision energies and magnetic field strengths and it is found that the ratio of elastic to inelastic collisions is large for temperatures below 10 mK, and increases as the collision energy and magnetic field strength decrease. The near threshold collision properties of Mg+NH have been examined using a multichannel quantum defect theory approach. A new type of conical intersection, that is a function of applied electromagnetic fields only, is also demonstrated. For states of opposite parity, brought into degeneracy with a magnetic field, the degeneracy can be resolved by the addition of an electric field, forming a conical intersection. A suitable arrangement of fields could thus be used to create a conical intersection in laboratory coordinates within an ultracold trapped gas. For a Bose-Einstein condensate, in the mean-field approximation, the resultant geometric phase effect induces stable states of persistent superfluid flow that are characterized by half-integer quantized angular momentum

User Manual for MOLSCAT, BOUND and FIELD, Version 2020.0: programs for quantum scattering properties and bound states of interacting pairs of atoms and molecules

MOLSCAT is a general-purpose package for performing non-reactive quantum scattering calculations for atomic and molecular collisions using coupled-channel methods. Simple atom-molecule and molecule-molecule collision types are coded internally and additional ones may be handled with plug-in routines. Plug-in routines may include external magnetic, electric or photon fields (and combinations of them). Simple interaction potentials are coded internally and more complicated ones may be handled with plug-in routines. BOUND is a general-purpose package for performing calculations of bound-state energies in weakly bound atomic and molecular systems using coupled-channel methods. It solves the same sets of coupled equations as \MOLSCAT, and can use the same plug-in routines if desired, but with different boundary conditions. FIELD is a development of BOUND that locates external fields at which a bound state exists with a specified energy. One important use is to locate the positions of magnetically tunable Feshbach resonance positions in ultracold collisions. Versions of these programs before version 2019.0 were released separately. However, there is a significant degree of overlap between their internal structures and usage specifications. This manual therefore describes all three, with careful identification of parts that are specific to one or two of the programs.Comment: 206 pages. Program source code available from https://github.com/molscat/molscat This is the full program documentation for the programs described in the journal papers Comp. Phys. Commun. 241, 1-8 (2019) (arXiv:1811.09111) and Comp. Phys. Commun. 241, 9-16 (2019) (arXiv:1811.09584). There is significant text overlap between some parts of the documentation and the (much shorter) journal paper