Equivalent orbitals for multiconfigurational spin‐tensor electron propagator method (MCSTEP): The vertical ionization potentials of B,NO, CF,and OF

The multiconfigurational spin tensor electron propagator method (MCSTEP) was developed as an implementation of electron propagator/single particle Green's function methods for ionization potentials (IPs) and electron affinities (EAs). MCSTEP was specifically designed for open shell and highly correlated (nondynamically correlated) initial states. For computational efficiency the initial state used in MCSTEP is typically a small complete active space (CAS) multiconfigurational self‐consistent field (MCSCF) state. If in a molecule there are some degenerate orbitals which are not fully or half occupied, usual MCSCF calculations will make these orbitals inequivalent, i.e., the occupied ones will be different from the nonoccupied ones, so that the degeneracy is broken. In this article, we use a state averaged MCSCF method to get equivalent orbitals for the initial state and import the integrals into the subsequent MCSTEP calculations. This gives, in general, more reliable MCSTEP vertical IPs. © 2008 Wiley Periodicals, Inc., 2008     

求含时线性势的传播子的新方法

利用把演化算符因子化的Ｗｅｉ－Ｎｏｒｍａｎ方法，首先将对应于含时线性势的演化算符因子化，然后利用此因子化形式求出其传播子．此方法较其它方法更加简洁明了     

Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study

In this article, we present the so far most extended investigation of the calculation of the coupling constant polarizability of a molecule. The components of the coupling constant polarizability are derivatives of the nuclear magnetic resonance (NMR) indirect nuclear spin–spin coupling constant with respect to an external electric field and play an important role for both chiral discrimination and solvation effects on NMR coupling constants. In this study, we illustrate the effects of one‐electron basis sets and electron correlation both at the level of density functional theory as well as second‐order polarization propagator approximation for the small molecule hydrogen peroxide, which allowed us to perform calculations with the largest available basis sets optimized for the calculation of NMR coupling constants. We find a systematic but rather slow convergence with the one‐electron basis set and that augmentation functions are required. We observe also large and nonsystematic correlation effects with significant differences between the density functional and wave function theory methods. © 2012 Wiley Periodicals, Inc.     

Investigation of ethynylpyridines using the electron propagator theory

The optimized geometry, dipole moment, and HOMO–LUMO gap for three monoethynylpyridines and six diethynylpyridines have been computed using DFT/B3LYP/6‐311++g(3df,3p) level of theory, and the first 11 vertical ionization energies and electron affinity of these compounds have been calculated using various electron propagator decouplings. The outer valence Green's function approximant of the electron propagator theory offers closest agreement with experimental photoelectron spectrum, and the results for structural suitability, dipole moment, HOMO–LUMO gap, ionization energies, and electron affinity indicate that 2‐ethynylpyridine among monoethynylpyridines and 2,6‐diethynylpyridine among diethynylpyridines may be useful precursors for the preparation of conducting polymers. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 112:426–439, 2012     

LOWDIN: The any particle molecular orbital code

LOWDIN is a computational program that implements the Any Particle Molecular Orbital (APMO) method. The current version of the code encompasses Hartree–Fock, second‐order Møller–Plesset, configuration interaction, density functional, and generalized propagator theories. LOWDIN input file offers a unique flexibility, allowing users to exploit all the programs' capabilities to study systems containing any type and number of quantum species. This review provides a basic introduction to LOWDIN's key computational details and capabilities. © 2013 Wiley Periodicals, Inc.     

Modification of optimal complete active space choices for the multiconfigurational spin‐tensor electron propagator method for ionization potentials

The multiconfigurational spin tensor electron propagator (MCSTEP) method was developed as an implementation of electron propagator/single particle Green's function methods. MCSTEP was specifically designed for open‐shell and highly correlated (nondynamically correlated) initial states. Ionization or electron attachment is always from a state of pure spin symmetry to a state of pure spin symmetry even if the initial state is open shell. MCSTEP can be used as well for molecules with initial states that can be accurately described by a single determinant‐based theory. The initial state that is used in MCSTEP is typically a small complete active space (CAS) multiconfigurational self‐consistent field (MCSCF) state. We previously examined different small CAS choices for MCSTEP initial states and have developed a generally workable scheme. This article further examines some different ways to choose the CAS for MCSTEP. With several logical CAS choices, we have calculated the low‐lying vertical MCSTEP ionization potentials (IPs) of C₂, N₂, linear H₂O, O₂, CH₂, and NH₂, comparing them with large multireference configuration interaction (MRCI) calculations. We conclude that generally a small modification and extension of our previous schemes for choosing the MCSTEP CAS gives IPs that most effectively mimics the results of large scale MRCI IPs in general. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007     

Real-Time Thermal Schwinger-Dyson Equation for Quark Self-energy in Landau Gauge

By means of a formal expression of Cornwall-Jackiw-Tomboulis effective potential for quark propagator at finite temperatures and finite quark chemical potentials, we derive the real-time thermal Schwinger-Dyson equation for quark propagator in Landau gauge. Denote the inverse quark propagator by A(p2)p - B(p2), we argue that, when temperature T is lower than the given infrared momentum cutoff pc, A(p2) = 1 is a feasible approximation and can be assumed in discussions of chiral symmetry phase transition problem in QCD.     

自能函数和夸克的动力学质量(英文)

研究夸克的质量是QCD研究中的一个非常重要问题。因为, 夸克质量是标准模型的基本输入参数, 准确地确定这些参数无论对于唯象的应用还是对于理论的应用都是极其重要的。基于参数化的完全穿衣服的夸克传播子, 研究了自能函数和夸克的动力学质量。理论预言了夸克质量和自能函数, 其结果与文献中的经验值相符合, 也与Dyson Schwinger方程解一致。反过来这也说明了参数化的夸克传播子是成功和可靠的。Study of mass of quark is one of the most important issues in the investigation of QCD. Because masses of quarks are fundamental QCD input parameters of standard Model, and an accurate determination of these parameters is extremely important for both phenomenological and theoretical applications. Based on the parameterized fully dressed quark propagator proposed by us, the theoretical predictions of the masses of quarks are predicted in this short note. The effective quark mass is defined by the scalar self energy function Bf(p2) and vector self energy function Af(p2). The results of our calculations are in agreement with the empirical values used widely in literature and also show that the parameterized form of quark propagator is an applicable and reliable approximation.     

夸克的真空凝聚值和张量感应率及参数化的夸克传播子

利用以前提出的参数化的夸克传播子， 计算了夸克的真空凝聚值和QCD真空的张量感应率。 结果表明， 张量感应率对不同味道的夸克的依赖是很明显的， 而几乎不依赖于夸克的真空凝聚值的变化。 但夸克凝聚值却明显地与积分的截断值有关， 即依赖于微扰区与非微扰区的分界线， 在常用的积分截断值1—2 GeV2之间计算得到的夸克凝聚值与文献中常用的值及其他理论的预言值是一致的。 理论预言的张量感应率也与其他理论结果相一致。     

What does low energy physics tell us about the zero momentum gluon propagator

The connection between QCD, a nonlocal Nambu–Jona-Lasinio type model and the Landau gauge gluon propagator is explored. This two point function is parameterized by a functional form which is compatible with Dyson–Schwinger and lattice QCD results. Demanding the nonlocal model to reproduce the experimental values for the pion mass, the pion decay constant, Γ_π→γγ${\Gamma }_{\pi \to \gamma \gamma }$ and the light quark condensate we conclude that low energy physics does not distinguish between the so-called decoupling and scaling solutions of the Dyson–Schwinger equations. This result means that, provided that the model parameters are chosen appropriately, one is free to choose any of the above scenarios. Furthermore, the nonlocal Nambu–Jona-Lasinio quark model considered here is chiral invariant and satisfies the GMOR relation at the 1% level of precision.