Leptogenesis with heavy neutrino flavours: from density matrix to Boltzmann equations
Blanchet, Steve; Di Bari, Pasquale; Marzola, Luca
2011-01-01
Leptogenesis with heavy neutrino flavours is discussed within a density matrix formalism. We write the density matrix equation that describes the generation of the matter-antimatter asymmetry, for an arbitrary choice of the right-handed (RH) neutrino masses. For hierarchical RH neutrino masses lying in the fully flavoured regimes, the density matrix equation reduces to multiple-stage Boltzmann equations. In this case we recover and extend results previously derived within a quantum state collapse description. We confirm the generic existence of phantom terms, which are not washed out at production and contribute to the flavoured asymmetries proportionally to the initial RH neutrino abundances. Even in the N_1-dominated scenario they can give rise to lepton flavour asymmetries much larger than the baryon asymmetry with potential applications. We also confirm that there is a (orthogonal) component in the asymmetry produced by the heavier RH neutrinos which completely escapes the washout from the lighter RH neut...
The Spin Density Matrix I: General Theory and Exact Master Equations
Kunikeev, Sharif D
2007-01-01
We consider a scenario where interacting electrons confined in quantum dots (QDs) are either too close to be resolved, or we do not wish to apply measurements that resolve them. Then the physical observable is an electron spin only (one cannot unambiguously ascribe a spin to a QD) and the system state is fully described by the spin-density matrix. Accounting for the spatial degrees of freedom, we examine to what extent a Hamiltonian description of the spin-only degrees of freedom is valid. We show that as long as there is no coupling between singlet and triplet states this is indeed the case, but when there is such a coupling there are open systems effects, i.e., the dynamics is non-unitary even without interaction with a true bath. Our primary focus is an investigation of non-unitary effects, based on exact master equations we derive for the spin-density matrix in the Lindblad and time-convolutionless (TCL) forms, and the implications for quantum computation. In particular, we demonstrate that the Heisenberg...
Bezák, V
2003-02-01
The Waxman-Peck theory of population genetics is discussed in regard of soil bacteria. Each bacterium is understood as a carrier of a phenotypic parameter p. The central objective is the calculation of the probability density with respect to p, Phi(p,t;p(0)), of the carriers living at time t>0, provided that initially at t(0)=0, all bacteria carried the phenotypic parameter p(0)=0. The theory involves two small parameters: the mutation probability mu and a parameter gamma involved in a function w(p) defining the fitness of the bacteria to survive the generation time tau and give birth to an offspring. The mutation from a state p to a state q is defined by a Gaussian with a dispersion sigma(2)(m). The author focuses our attention on a function phi(p,t) which determines uniquely the function Phi(p,t;p(0)) and satisfies a linear equation (Waxman's equation). The Green function of this equation is mathematically identical with the one-particle Bloch density matrix, where mu characterizes the order of magnitude of the potential energy. (In the x representation, the potential energy is proportional to the inverted Gaussian with the dispersion sigma(2)(m)). The author solves Waxman's equation in the standard style of a perturbation theory and discusses how the solution depends on the choice of the fitness function w(p). In a sense, the function c(p)=1-w(p)/w(0) is analogous to the dispersion function E(p) of fictitious quasiparticles. In contrast to Waxman's approximation, where c(p) was taken as a quadratic function, c(p) approximately gammap(2), the author exemplifies the problem with another function, c(p)=gamma[1-exp(-ap(2))], where gamma is small but a may be large. The author shows that the use of this function in the theory of the population genetics is the same as the use of a nonparabolic dispersion law E=E(p) in the density-matrix theory. With a general function c(p), the distribution function Phi(p,t;0) is composed of a delta-function component, N
Density matrix perturbation theory.
Niklasson, Anders M N; Challacombe, Matt
2004-05-14
An orbital-free quantum perturbation theory is proposed. It gives the response of the density matrix upon variation of the Hamiltonian by quadratically convergent recursions based on perturbed projections. The technique allows treatment of embedded quantum subsystems with a computational cost scaling linearly with the size of the perturbed region, O(N(pert.)), and as O(1) with the total system size. The method allows efficient high order perturbation expansions, as demonstrated with an example involving a 10th order expansion. Density matrix analogs of Wigner's 2n+1 rule are also presented.
Bezak, V
2002-01-01
The Waxman-Peck theory of the population genetics is discussed in regard of soil bacteria. Each bacterium is understood as a carrier of a phenotypic parameter p. The central aim is the calculation of the probability density with respect to p of the carriers living at time t>0. The theory involves two small parameters: the mutation probability $\\mu$ and a parameter $\\gamma$ involved in a function w(p) defining the fitness of the bacteria to survive the generation time $\\tau$ and give birth to offspring. The mutation from a state p to a state q is defined by a Gaussian. The author focuses attention on an equation generalizing Waxman's equation. The author solves this equation in the standard style of a perturbation theory and discusses how the solution depends on the choice of the fitness function w(p). In a sense, the function $c(p)=1-w(p)/w(0)$ is analogous to the dispersion function E(p) of fictitious quasiparticles. With a general function c(p), the distribution function ${\\mathit\\Phi}(p,t;0)$ is composed o...
Xie, Hang; Jiang, Feng; Tian, Heng; Zheng, Xiao; Kwok, Yanho; Chen, Shuguang; Yam, ChiYung; Yan, YiJing; Chen, Guanhua
2012-07-28
Basing on our hierarchical equations of motion for time-dependent quantum transport [X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010)], we develop an efficient and accurate numerical algorithm to solve the Liouville-von-Neumann equation. We solve the real-time evolution of the reduced single-electron density matrix at the tight-binding level. Calculations are carried out to simulate the transient current through a linear chain of atoms, with each represented by a single orbital. The self-energy matrix is expanded in terms of multiple Lorentzian functions, and the Fermi distribution function is evaluated via the Padè spectrum decomposition. This Lorentzian-Padè decomposition scheme is employed to simulate the transient current. With sufficient Lorentzian functions used to fit the self-energy matrices, we show that the lead spectral function and the dynamics response can be treated accurately. Compared to the conventional master equation approaches, our method is much more efficient as the computational time scales cubically with the system size and linearly with the simulation time. As a result, the simulations of the transient currents through systems containing up to one hundred of atoms have been carried out. As density functional theory is also an effective one-particle theory, the Lorentzian-Padè decomposition scheme developed here can be generalized for first-principles simulation of realistic systems.
Schuck, Peter; Tohyama, Mitsuru
2016-04-01
The Bogoliubov-Born-Green-Kirkwood-Yvon or time-dependent density matrix (TDDM) hierarchy of equations for higher density matrices is truncated at the three-body level in approximating the three-body correlation function by a quadratic form of two-body ones, closing the equations in this way. The procedure is discussed in detail and it is shown in nontrivial model cases that the approximate inclusion of three-body correlation functions is very important to obtain precise results. A small amplitude approximation of this time-dependent nonlinear equation for the two-body correlation function is performed (STDDM*-b) and it is shown that the one-body sector of this generalized nonlinear second random phase approximation (RPA) equation is equivalent to the self-consistent RPA (SCRPA) approach which had been derived previously by different techniques. It is discussed in which way SCRPA also contains the three-body correlations. TDDM and SCRPA are tested versus exactly solvable model cases.
The Constrained Solutions of Two Matrix Equations
An Ping LIAO; Zhong Zhi BAI
2002-01-01
We study the symmetric positive semidefinite solution of the matrix equation AX1AT +BX2BT = C, where A is a given real m × n matrix, B is a given real m × p matrix, and C is a givenreal m × m matrix, with m, n, p positive integers; and the bisymmetric positive semidefinite solutionof the matrix equation DTXD = C, where D is a given real n × m matrix, C is a given real m × mmatrix, with m, n positive integers. By making use of the generalized singular value decomposition, wederive general analytic formulae, and present necessary and sufficient conditions for guaranteeing theexistence of these solutions.
Density matrix quantum Monte Carlo
Blunt, N S; Spencer, J S; Foulkes, W M C
2013-01-01
This paper describes a quantum Monte Carlo method capable of sampling the full density matrix of a many-particle system, thus granting access to arbitrary reduced density matrices and allowing expectation values of complicated non-local operators to be evaluated easily. The direct sampling of the density matrix also raises the possibility of calculating previously inaccessible entanglement measures. The algorithm closely resembles the recently introduced full configuration interaction quantum Monte Carlo method, but works all the way from infinite to zero temperature. We explain the theory underlying the method, describe the algorithm, and introduce an importance-sampling procedure to improve the stochastic efficiency. To demonstrate the potential of our approach, the energy and staggered magnetization of the isotropic antiferromagnetic Heisenberg model on small lattices and the concurrence of one-dimensional spin rings are compared to exact or well-established results. Finally, the nature of the sign problem...
Effective potential in density matrix functional theory.
Nagy, A; Amovilli, C
2004-10-01
In the previous paper it was shown that in the ground state the diagonal of the spin independent second-order density matrix n can be determined by solving a single auxiliary equation of a two-particle problem. Thus the problem of an arbitrary system with even electrons can be reduced to a two-particle problem. The effective potential of the two-particle equation contains a term v(p) of completely kinetic origin. Virial theorem and hierarchy of equations are derived for v(p) and simple approximations are proposed. A relationship between the effective potential u(p) of the shape function equation and the potential v(p) is established.
Vibrational Density Matrix Renormalization Group.
Baiardi, Alberto; Stein, Christopher J; Barone, Vincenzo; Reiher, Markus
2017-08-08
Variational approaches for the calculation of vibrational wave functions and energies are a natural route to obtain highly accurate results with controllable errors. Here, we demonstrate how the density matrix renormalization group (DMRG) can be exploited to optimize vibrational wave functions (vDMRG) expressed as matrix product states. We study the convergence of these calculations with respect to the size of the local basis of each mode, the number of renormalized block states, and the number of DMRG sweeps required. We demonstrate the high accuracy achieved by vDMRG for small molecules that were intensively studied in the literature. We then proceed to show that the complete fingerprint region of the sarcosyn-glycin dipeptide can be calculated with vDMRG.
Density matrix theory and applications
Blum, Karl
2012-01-01
Written in a clear pedagogic style, this book deals with the application of density matrix theory to atomic and molecular physics. The aim is to precisely characterize sates by a vector and to construct general formulas and proofs of general theorems. The basic concepts and quantum mechanical fundamentals (reduced density matrices, entanglement, quantum correlations) are discussed in a comprehensive way. The discussion leads up to applications like coherence and orientation effects in atoms and molecules, decoherence and relaxation processes. This third edition has been updated and extended throughout and contains a completely new chapter exploring nonseparability and entanglement in two-particle spin-1/2 systems. The text discusses recent studies in atomic and molecular reactions. A new chapter explores nonseparability and entanglement in two-particle spin-1/2 systems.
Stationary density matrix of a pumped polariton system.
Vera, Carlos Andrés; Cabo, Alejandro; González, Augusto
2009-03-27
The density matrix rho of a model polariton system is obtained numerically from a master equation which takes account of pumping and losses. In the stationary limit, the coherences between eigenstates of the Hamiltonian are 3 orders of magnitude smaller than the occupations, meaning that the stationary density matrix is approximately diagonal in the energy representation. A weakly distorted grand canonical Gibbs distribution fits well the occupations.
A note on combined generalized Sylvester matrix equations
Guangren DUAN
2004-01-01
The solution of two combined generalized Sylvester matrix equations is studied.It is first shown that the two combined generalized Sylvester matrix equations can be converted into a normal Sylvester matrix equation through extension,and then with the help of a result for solution to normal Sylvester matrix equations,the complete solution to the two combined generalized Sylvester matrix equations is derived.A demonstrative example shows the effect of the proposed approach.
Zhong, Zai-Zhe
2004-01-01
The partial separability of multipartite qubit density matrixes is strictly defined. We give a reduction way from N-partite qubit density matrixes to bipartite qubit density matrixes, and prove a necessary condition that a N-partite qubit density matrix to be partially separable is its reduced density matrix to satisfy PPT condition.
Zhong, Zai-Zhe
2004-01-01
The partial separability of multipartite qubit density matrixes is strictly defined. We give a reduction way from N-partite qubit density matrixes to bipartite qubit density matrixes, and prove a necessary condition that a N-partite qubit density matrix to be partially separable is its reduced density matrix to satisfy PPT condition.
Renormalization Group Equations for the CKM matrix
Kielanowski, P; Montes de Oca Y, J H
2008-01-01
We derive the one loop renormalization group equations for the Cabibbo-Kobayashi-Maskawa matrix for the Standard Model, its two Higgs extension and the minimal supersymmetric extension in a novel way. The derived equations depend only on a subset of the model parameters of the renormalization group equations for the quark Yukawa couplings so the CKM matrix evolution cannot fully test the renormalization group evolution of the quark Yukawa couplings. From the derived equations we obtain the invariant of the renormalization group evolution for three models which is the angle $\\alpha$ of the unitarity triangle. For the special case of the Standard Model and its extensions with $v_{1}\\approx v_{2}$ we demonstrate that also the shape of the unitarity triangle and the Buras-Wolfenstein parameters $\\bar{\\rho}=(1-{1/2}\\lambda^{2})\\rho$ and $\\bar{\\eta}=(1-{1/2}\\lambda^{2})\\eta$ are conserved. The invariance of the angles of the unitarity triangle means that it is not possible to find a model in which the CKM matrix mi...
Algebraic matrix equations in two unknowns
Bourgeois, Gerald
2011-01-01
Let r1,r2,s1,s2 be integers such that gcd(r1,r2)=1 and gcd(s1,s2)=1. We solve the matrix equation A^{r1}B^{s1}A^{r2}B^{s2}=+-Identity where A,B are 2,2 complex matrices that have no common eigenvectors. Let p,q be coprime integers such that |p|+|q|>2. We study the matrix equation B^{-1}A^pB=A^q where A,B are n,n complex invertible matrices. We show that such matrices satisfy B^{-1}AB and A commute. We provide a necessary and sufficient condition for similarity of A^p and A^q. We explicitly solve this problem when A has n distinct eigenvalues and in other particular cases.
Chains of Darboux transformations for the matrix Schroedinger equation
Samsonov, B F; Samsonov, Boris F; Pecheritsin, AA
2004-01-01
Chains of Darboux transformations for the matrix Schroedinger equation are considered. Matrix generalization of the well-known for the scalar equation Crum-Krein formulas for the resulting action of such chains is given.
Density matrix of black hole radiation
Alberte, Lasma; Khmelnitsky, Andrei; Medved, A J M
2015-01-01
Hawking's model of black hole evaporation is not unitary and leads to a mixed density matrix for the emitted radiation, while the Page model describes a unitary evaporation process in which the density matrix evolves from an almost thermal state to a pure state. We compare a recently proposed model of semiclassical black hole evaporation to the two established models. In particular, we study the density matrix of the outgoing radiation and determine how the magnitude of the off-diagonal corrections differs for the three frameworks. For Hawking's model, we find power-law corrections to the two-point functions that induce exponentially suppressed corrections to the off-diagonal elements of the full density matrix. This verifies that the Hawking result is correct to all orders in perturbation theory and also allows one to express the full density matrix in terms of the single-particle density matrix. We then consider the semiclassical theory for which the corrections, being non-perturbative from an effective fie...
Density-Matrix Propagation Driven by Semiclassical Correlation
Elliott, Peter
2016-01-01
Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties with finding good approximations for the interaction term in its equation of motion have so far impeded their application. These difficulties include the violation of fundamental physical principles such as energy conservation, positivity conditions on the density, or unchanging natural orbital occupation numbers. We review some of the recent efforts to confront these problems, and explore a semiclassical approximation for electron correlation coupled to time-dependent Hartree-Fock propagation. We find that this approach captures changing occupation numbers, and excitations to doubly-excited states, improving over TDHF and adiabatic approximations in density-matrix propagation. However, it does not guarantee $N$-representability of the density-matrix, consequently resulting sometimes in violation of positivity conditions, even thou...
Guo Qin
2007-01-01
A density matrix is usually obtained by solving the Bloch equation, however only a few Hamiltonians' density matrices can be analytically derived. The density matrix for two interacting particles with kinetic coupling is hard to derive by the usual method due to this coupling; this paper solves this problem by using the bipartite entangled state representation.
Five years of density matrix embedding theory
Wouters, Sebastian; Chan, Garnet K -L
2016-01-01
Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for quantum entanglement between both. In this chapter, we discuss both the ground-state and response theory formulations of DMET, and review several applications. In addition, a proof is given that the local density of states can be obtained by working with a Fock space of bath orbitals.
Polynomial Solutions to the Matrix Equation X−AXTB=C
Caiqin Song
2014-01-01
Full Text Available Solutions are constructed for the Kalman-Yakubovich-transpose equation X−AXTB=C. The solutions are stated as a polynomial of parameters of the matrix equation. One of the polynomial solutions is expressed by the symmetric operator matrix, controllability matrix, and observability matrix. Moreover, the explicit solution is proposed when the Kalman-Yakubovich-transpose matrix equation has a unique solution. The provided approach does not require the coefficient matrices to be in canonical form. In addition, the numerical example is given to illustrate the effectiveness of the derived method. Some applications in control theory are discussed at the end of this paper.
Baecklund transformations for a matrix second Painleve equation
Gordoa, P.R. [Departamento de Matematica Aplicada, ESCET, Universidad Rey Juan Carlos, C/ Tulipan s/n, 28933 Mostoles, Madrid (Spain); Pickering, A., E-mail: andrew.pickering@urjc.e [Departamento de Matematica Aplicada, ESCET, Universidad Rey Juan Carlos, C/ Tulipan s/n, 28933 Mostoles, Madrid (Spain); Zhu, Z.N. [Department of Mathematics, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240 (China)
2010-07-26
Higher-order Painleve equations are a topic of much current interest. Here we are interested in deriving auto-Baecklund transformations for one particular kind of higher-order Painleve equation, namely, a matrix Painleve equation. The extension of a recently derived approach to deal with the matrix second Painleve equation considered here represents a further demonstration of that approach's efficacy.
Minimal Length, Friedmann Equations and Maximum Density
Awad, Adel
2014-01-01
Inspired by Jacobson's thermodynamic approach[gr-qc/9504004], Cai et al [hep-th/0501055,hep-th/0609128] have shown the emergence of Friedmann equations from the first law of thermodynamics. We extend Akbar--Cai derivation [hep-th/0609128] of Friedmann equations to accommodate a general entropy-area law. Studying the resulted Friedmann equations using a specific entropy-area law, which is motivated by the generalized uncertainty principle (GUP), reveals the existence of a maximum energy density closed to Planck density. Allowing for a general continuous pressure $p(\\rho,a)$ leads to bounded curvature invariants and a general nonsingular evolution. In this case, the maximum energy density is reached in a finite time and there is no cosmological evolution beyond this point which leaves the big bang singularity inaccessible from a spacetime prospective. The existence of maximum energy density and a general nonsingular evolution is independent of the equation of state and the spacial curvature $k$. As an example w...
Cassatella-Contra, Giovanni A
2011-01-01
In this paper matrix orthogonal polynomials in the real line are described in terms of a Riemann--Hilbert problem. This approach provides an easy derivation of discrete equations for the corresponding matrix recursion coefficients. The discrete equation is explicitly derived in the matrix Freud case, associated with matrix quartic potentials. It is shown that, when the initial condition and the measure are simultaneously triangularizable, this matrix discrete equation possesses the singularity confinement property, independently if the solution under consideration is given by recursion coefficients to quartic Freud matrix orthogonal polynomials or not.
Sand, Andrew M.; Mazziotti, David A., E-mail: damazz@uchicago.edu [Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)
2015-10-07
Determination of the two-electron reduced density matrix (2-RDM) from the solution of the anti-Hermitian contracted Schrödinger equation (ACSE) yields accurate energies and properties for both ground and excited states. Here, we develop a more efficient method to solving the ACSE that uses second-order information to select a more optimal step towards the solution. Calculations on the ground and excited states of water, hydrogen fluoride, and conjugated π systems show that the improved ACSE algorithm is 10-20 times faster than the previous ACSE algorithm. The ACSE can treat both single- and multi-reference electron correlation with the initial 2-RDM from a complete-active-space self-consistent-field (CASSCF) calculation. Using the improved algorithm, we explore the relationship between truncation of the active space in the CASSCF calculation and the accuracy of the energy and 2-RDM from the ACSE calculation. The accuracy of the ACSE, we find, is less sensitive to the size of the active space than the accuracy of other wavefunction methods, which is useful when large active space calculations are computationally infeasible.
Sand, Andrew M; Mazziotti, David A
2015-10-01
Determination of the two-electron reduced density matrix (2-RDM) from the solution of the anti-Hermitian contracted Schrödinger equation (ACSE) yields accurate energies and properties for both ground and excited states. Here, we develop a more efficient method to solving the ACSE that uses second-order information to select a more optimal step towards the solution. Calculations on the ground and excited states of water, hydrogen fluoride, and conjugated π systems show that the improved ACSE algorithm is 10-20 times faster than the previous ACSE algorithm. The ACSE can treat both single- and multi-reference electron correlation with the initial 2-RDM from a complete-active-space self-consistent-field (CASSCF) calculation. Using the improved algorithm, we explore the relationship between truncation of the active space in the CASSCF calculation and the accuracy of the energy and 2-RDM from the ACSE calculation. The accuracy of the ACSE, we find, is less sensitive to the size of the active space than the accuracy of other wavefunction methods, which is useful when large active space calculations are computationally infeasible.
Zhong, Z Z
2004-01-01
In this paper, we first discuss how to more strictly define the concept of the partial separability of the multipartite qubit density matrixes, further we give a way of reduction from an arbitrary multipartite qubit density matrix through to a bipartite qubit density matrix in one step. We prove that a necessary condition of a N-partite qubit density matrix to be partially separable with respect to a separation is that the corresponding reduced density matrix satisfies the PPT condition. Some examples are given.
Bidifferential Calculus, Matrix SIT and Sine-Gordon Equations
A. Dimakis
2011-01-01
Full Text Available We express a matrix version of the self-induced transparency (SIT equations in the bidifferential calculus framework. An infinite family of exact solutions is then obtained by application of a general result that generates exact solutions from solutions of a linear system of arbitrary matrix size. A side result is a solution formula for the sine-Gordon equation.
Many-Body Density Matrix Theory
Tymczak, C. J.; Borysenko, Kostyantyn
2014-03-01
We propose a novel method for obtaining an accurate correlated ground state wave function for chemical systems beyond the Hartree-Fock level of theory. This method leverages existing linear scaling methods to accurately and easily obtain the correlated wave functions. We report on the theoretical development of this methodology, which we refer to as Many Body Density Matrix Theory. This theory has many significant advantages over existing methods. One, its computational cost is equivalent to Hartree-Fock or Density Functional theory. Two it is a variational upper bound to the exact many-body ground state energy. Three, like Hartree-Fock, it has no self-interaction. Four, it is size extensive. And five, formally is scales with the complexity of the correlations that in many cases scales linearly. We show the development of this theory and give several relevant examples.
Density matrix theory for reductive electron transfer in DNA
Kleinekathoefer, Ulrich [Institut fuer Physik, Technische Universitaet Chemnitz, 09107 Chemnitz (Germany)]. E-mail: kleinekathoefer@physik.tu-chemnitz.de; Li Guangqi [Institut fuer Physik, Technische Universitaet Chemnitz, 09107 Chemnitz (Germany); Schreiber, Michael [Institut fuer Physik, Technische Universitaet Chemnitz, 09107 Chemnitz (Germany)
2006-07-15
Reductive electron transfer in DNA is investigated using the reduced density matrix formalism. For reductive electron transfer in DNA an electron donor is attached to the DNA. The photo-excitation of this donor by ultrashort laser pulses is described explicitly in the current investigation, as well as the transfer of the electron from the donor to the acceptor. In addition, the effect of an additional bridge molecule is studied. All these studies are performed using three different quantum master equations: a Markovian one and two non-Markovian ones derived from either a time-local or a time-nonlocal formalism. The deviations caused by these three different approaches are discussed.
Kapoor, Varun; Brics, Martins; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)
2013-07-01
Autoionizing states are inaccessible to time-dependent density functional theory (TDDFT) using known, adiabatic Kohn-Sham (KS) potentials. We determine the exact KS potential for a numerically exactly solvable model Helium atom interacting with a laser field that is populating an autoionizing state. The exact single-particle density of the population in the autoionizing state corresponds to that of the energetically lowest quasi-stationary state in the exact KS potential. We describe how this exact potential controls the decay by a barrier whose height and width allows for the density to tunnel out and decay with the same rate as in the ab initio time-dependent Schroedinger calculation. However, devising a useful exchange-correlation potential that is capable of governing such a scenario in general and in more complex systems is hopeless. As an improvement over TDDFT, time-dependent reduced density matrix functional theory has been proposed. We are able to obtain for the above described autoionization process the exact time-dependent natural orbitals (i.e., the eigenfunctions of the exact, time-dependent one-body reduced density matrix) and study the potentials that appear in the equations of motion for the natural orbitals and the structure of the two-body density matrix expanded in them.
Linear matrix differential equations of higher-order and applications
Mustapha Rachidi
2008-07-01
Full Text Available In this article, we study linear differential equations of higher-order whose coefficients are square matrices. The combinatorial method for computing the matrix powers and exponential is adopted. New formulas representing auxiliary results are obtained. This allows us to prove properties of a large class of linear matrix differential equations of higher-order, in particular results of Apostol and Kolodner are recovered. Also illustrative examples and applications are presented.
Density-matrix method applied to mode coupling in lenslike fibers
Maeda, K.; Hamasaki, J.
1980-04-01
Mode conversion due to random refractive-index fluctuations of a lossless multimode waveguide is considered. An equation of motion for an average density matrix, which describes wave phenomena in statistically identical waveguides is derived. This equation includes the coupled power equation given by Marcuse, and also describes evolution of correlations between propagating modes. Using this equation, mode-conversion characteristics among degenerate modes in a lenslike fiber are obtained for several correlation lengths and variances of the refractive-index fluctuations.
An iterative algorithm for solving a class of matrix equations
Minghui WANG; Yan FENG
2009-01-01
In this paper,an iterative algorithm is presented to solve the Sylvester and Lyapunov matrix equations.By this iterative algorithm,for any initial matrix X1,a solution X* can be obtained within finite iteration steps in the absence of roundoff errors.Some examples illustrate that this algorithm is very efficient and better than that of [1] and [2].
Three Interpretations of the Matrix Equation Ax = b
Larson, Christine; Zandieh, Michelle
2013-01-01
Many of the central ideas in an introductory undergraduate linear algebra course are closely tied to a set of interpretations of the matrix equation Ax = b (A is a matrix, x and b are vectors): linear combination interpretations, systems interpretations, and transformation interpretations. We consider graphic and symbolic representations for each,…
Density Matrix for Mesoscopic Distributed Parameter Circuits
JI Ying-Hua; WANG Qi; LUO Hai-Mei; LEI Min-Sheng
2005-01-01
Under the Born-von-Karmann periodic boundary condition, we propose a quantization scheme for nondissipative distributed parameter circuits (i.e. a uniform periodic transmission line). We find the unitary operator for diagonalizing the Hamiltonian of the uniform periodic transmission line. The unitary operator is expressed in a coordinate representation that brings convenience to deriving the density matrix p(q, q',β). The quantum fluctuations of charge and current at a definite temperature have been studied. It is shown that quantum fluctuations of distributed parameter circuits, which also have distributed properties, are related to both the circuit parameters and the positions and the mode of signals and temperature T. The higher the temperature is, the stronger quantum noise the circuit exhibits.
New theory of superconductivity. Method of equilibrium density matrix
Bondarev, Boris
2014-01-01
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of conduction electrons in metals. An integral equation for the electron distribution function over wave vectors has been obtained. The solutions of this equation have been found for those cases where the single-particle Hamiltonian and the electron interaction Hamiltonian can be approximated by a quite simple expression. It is shown that the distribution function at temperatures below the critical value possesses previously unknown features which allow to explain the superconductivity of metals and presence of a gap in the energy spectrum of superconducting electrons.
Exact solution of some linear matrix equations using algebraic methods
Djaferis, T. E.; Mitter, S. K.
1977-01-01
A study is done of solution methods for Linear Matrix Equations including Lyapunov's equation, using methods of modern algebra. The emphasis is on the use of finite algebraic procedures which are easily implemented on a digital computer and which lead to an explicit solution to the problem. The action f sub BA is introduced a Basic Lemma is proven. The equation PA + BP = -C as well as the Lyapunov equation are analyzed. Algorithms are given for the solution of the Lyapunov and comment is given on its arithmetic complexity. The equation P - A'PA = Q is studied and numerical examples are given.
Polarizable Embedding Density Matrix Renormalization Group.
Hedegård, Erik D; Reiher, Markus
2016-09-13
The polarizable embedding (PE) approach is a flexible embedding model where a preselected region out of a larger system is described quantum mechanically, while the interaction with the surrounding environment is modeled through an effective operator. This effective operator represents the environment by atom-centered multipoles and polarizabilities derived from quantum mechanical calculations on (fragments of) the environment. Thereby, the polarization of the environment is explicitly accounted for. Here, we present the coupling of the PE approach with the density matrix renormalization group (DMRG). This PE-DMRG method is particularly suitable for embedded subsystems that feature a dense manifold of frontier orbitals which requires large active spaces. Recovering such static electron-correlation effects in multiconfigurational electronic structure problems, while accounting for both electrostatics and polarization of a surrounding environment, allows us to describe strongly correlated electronic structures in complex molecular environments. We investigate various embedding potentials for the well-studied first excited state of water with active spaces that correspond to a full configuration-interaction treatment. Moreover, we study the environment effect on the first excited state of a retinylidene Schiff base within a channelrhodopsin protein. For this system, we also investigate the effect of dynamical correlation included through short-range density functional theory.
Equations for filling factor estimation in opal matrix
Abrarov, S M; Kim, T W
2005-01-01
We consider two equations for the filling factor estimation of infiltrated zinc oxide (ZnO) in silica (SiO2) opal and gallium nitride in ZnO opal. The first equation is based on the effective medium approximation, while the second one - on Maxwell-Garnett approximation. The comparison between two filling factors shows that both equations can be equally used for the estimation of the quantity of infiltrated nanocrystals inside opal matrix.
MATRIX EQUATION AXB = E WITH PX = sXP CONSTRAINT
无
2007-01-01
The matrix equation AXB = E with the constraint PX = sXP is considered, where P is a given Hermitian matrix satisfying P2 = I and s = ±1. By an eigenvalue decomposition of P, the constrained problem can be equivalently transformed to a well-known unconstrained problem of matrix equation whose coefficient matrices contain the corresponding eigenvector, and hence the constrained problem can be solved in terms of the eigenvectors of P. A simple and eigenvector-free formula of the general solutions to the constrained problem by generalized inverses of the coefficient matrices A and B is presented.Moreover, a similar problem of the matrix equation with generalized constraint is discussed.
Pernal, Katarzyna
2012-05-14
Time-dependent density functional theory (TD-DFT) in the adiabatic formulation exhibits known failures when applied to predicting excitation energies. One of them is the lack of the doubly excited configurations. On the other hand, the time-dependent theory based on a one-electron reduced density matrix functional (time-dependent density matrix functional theory, TD-DMFT) has proven accurate in determining single and double excitations of H(2) molecule if the exact functional is employed in the adiabatic approximation. We propose a new approach for computing excited state energies that relies on functionals of electron density and one-electron reduced density matrix, where the latter is applied in the long-range region of electron-electron interactions. A similar approach has been recently successfully employed in predicting ground state potential energy curves of diatomic molecules even in the dissociation limit, where static correlation effects are dominating. In the paper, a time-dependent functional theory based on the range-separation of electronic interaction operator is rigorously formulated. To turn the approach into a practical scheme the adiabatic approximation is proposed for the short- and long-range components of the coupling matrix present in the linear response equations. In the end, the problem of finding excitation energies is turned into an eigenproblem for a symmetric matrix. Assignment of obtained excitations is discussed and it is shown how to identify double excitations from the analysis of approximate transition density matrix elements. The proposed method used with the short-range local density approximation (srLDA) and the long-range Buijse-Baerends density matrix functional (lrBB) is applied to H(2) molecule (at equilibrium geometry and in the dissociation limit) and to Be atom. The method accounts for double excitations in the investigated systems but, unfortunately, the accuracy of some of them is poor. The quality of the other
Multipole Matrix of Green Function of Laplace Equation
Makuch, K.; Górka, P.
Multipole matrix elements of Green function of Laplace equation are calculated. The multipole matrix elements of Green function in electrostatics describe potential on a sphere which is produced by a charge distributed on the surface of a different (possibly overlapping) sphere of the same radius. The matrix elements are defined by double convolution of two spherical harmonics with the Green function of Laplace equation. The method we use relies on the fact that in the Fourier space the double convolution has simple form. Therefore we calculate the multipole matrix from its Fourier transform. An important part of our considerations is simplification of the three dimensional Fourier transformation of general multipole matrix by its rotational symmetry to the one-dimensional Hankel transformation.
Chan, Garnet Kin-Lic; Keselman, Anna; Nakatani, Naoki; Li, Zhendong; White, Steven R.
2016-07-01
Current descriptions of the ab initio density matrix renormalization group (DMRG) algorithm use two superficially different languages: an older language of the renormalization group and renormalized operators, and a more recent language of matrix product states and matrix product operators. The same algorithm can appear dramatically different when written in the two different vocabularies. In this work, we carefully describe the translation between the two languages in several contexts. First, we describe how to efficiently implement the ab initio DMRG sweep using a matrix product operator based code, and the equivalence to the original renormalized operator implementation. Next we describe how to implement the general matrix product operator/matrix product state algebra within a pure renormalized operator-based DMRG code. Finally, we discuss two improvements of the ab initio DMRG sweep algorithm motivated by matrix product operator language: Hamiltonian compression, and a sum over operators representation that allows for perfect computational parallelism. The connections and correspondences described here serve to link the future developments with the past and are important in the efficient implementation of continuing advances in ab initio DMRG and related algorithms.
Chan, Garnet Kin-Lic; Keselman, Anna; Nakatani, Naoki; Li, Zhendong; White, Steven R
2016-07-01
Current descriptions of the ab initio density matrix renormalization group (DMRG) algorithm use two superficially different languages: an older language of the renormalization group and renormalized operators, and a more recent language of matrix product states and matrix product operators. The same algorithm can appear dramatically different when written in the two different vocabularies. In this work, we carefully describe the translation between the two languages in several contexts. First, we describe how to efficiently implement the ab initio DMRG sweep using a matrix product operator based code, and the equivalence to the original renormalized operator implementation. Next we describe how to implement the general matrix product operator/matrix product state algebra within a pure renormalized operator-based DMRG code. Finally, we discuss two improvements of the ab initio DMRG sweep algorithm motivated by matrix product operator language: Hamiltonian compression, and a sum over operators representation that allows for perfect computational parallelism. The connections and correspondences described here serve to link the future developments with the past and are important in the efficient implementation of continuing advances in ab initio DMRG and related algorithms.
Exact many-body dynamics with stochastic one-body density matrix evolution
Lacroix, D
2004-05-01
In this article, we discuss some properties of the exact treatment of the many-body problem with stochastic Schroedinger equation (SSE). Starting from the SSE theory, an equivalent reformulation is proposed in terms of quantum jumps in the density matrix space. The technical details of the derivation a stochastic version of the Liouville von Neumann equation are given. It is shown that the exact Many-Body problem could be replaced by an ensemble of one-body density evolution, where each density matrix evolves according to its own mean-field augmented by a one-body noise. (author)
THE NEAREST BISYMMETRIC SOLUTIONS OF LINEAR MATRIX EQUATIONS
Zhen-yun Peng; Xi-yan Hu; Lei Zhang
2004-01-01
The necessary and sufficient conditions for the existence of and the expressions for bismmetric soutions of the matrix equation(Ⅰ)A1X1B1+A2X2B2+…AkXkBk=D,(Ⅱ)A1XB1+A2XB2+…+AkXBk=D and (Ⅲ)(A1XB1,A2XB2,…,AkXBK)=(D1,D2,…,Dk) are derived by using kronecker product and Moore-Penrose generalized inverse of matrices. In addition, in corresponding solution set of the matrix equations, the explicit expression of the nearest matrix to a given matrix in the Frobenius norm is given.Numerical methods and numerical experiments of finding the nearest solutions are also provided.
ON SOLUTIONS OF MATRIX EQUATION AXAT + BYBT = C
Yuan-bei Deng; Xi-yan Hu
2005-01-01
By making use of the quotient singular value decomposition (QSVD) of a matrix pair,this paper establishes the necessary and sufficient conditions for the existence of and the expressions for the general solutions of the linear matrix equation AXAT + BYBT = C with the unknown X and Y, which may be both symmetric, skew-symmetric, nonnegative definite , positive definite or some cross combinations respectively. Also, the solutions of some optimal problems are derived.
The Algebraic Riccati Matrix Equation for Eigendecomposition of Canonical Forms
M. Nouri
2013-01-01
Full Text Available The algebraic Riccati matrix equation is used for eigendecomposition of special structured matrices. This is achieved by similarity transformation and then using the algebraic Riccati matrix equation to the triangulation of matrices. The process is the decomposition of matrices into small and specially structured submatrices with low dimensions for easy finding of eigenpairs. Here, we show that previous canonical forms I, II, III, and so on are special cases of the presented method. Numerical and structural examples are included to show the efficiency of the present method.
Constrained Solutions of a System of Matrix Equations
Qing-Wen Wang
2012-01-01
Full Text Available We derive the necessary and sufficient conditions of and the expressions for the orthogonal solutions, the symmetric orthogonal solutions, and the skew-symmetric orthogonal solutions of the system of matrix equations AX=B and XC=D, respectively. When the matrix equations are not consistent, the least squares symmetric orthogonal solutions and the least squares skew-symmetric orthogonal solutions are respectively given. As an auxiliary, an algorithm is provided to compute the least squares symmetric orthogonal solutions, and meanwhile an example is presented to show that it is reasonable.
Some Upper Matrix Bounds for the Solution of the Continuous Algebraic Riccati Matrix Equation
Zübeyde Ulukök
2013-01-01
Full Text Available We propose diverse upper bounds for the solution matrix of the continuous algebraic Riccati matrix equation (CARE by building the equivalent form of the CARE and using some matrix inequalities and linear algebraic techniques. Finally, numerical example is given to demonstrate the effectiveness of the obtained results in this work as compared with some existing results in the literature. These new bounds are less restrictive and provide more efficient results in some cases.
Wavelet operational matrix method for solving the Riccati differential equation
Li, Yuanlu; Sun, Ning; Zheng, Bochao; Wang, Qi; Zhang, Yingchao
2014-03-01
A Haar wavelet operational matrix method (HWOMM) was derived to solve the Riccati differential equations. As a result, the computation of the nonlinear term was simplified by using the Block pulse function to expand the Haar wavelet one. The proposed method can be used to solve not only the classical Riccati differential equations but also the fractional ones. The capability and the simplicity of the proposed method was demonstrated by some examples and comparison with other methods.
Solution of the Lyapunov matrix equation for a system with a time-dependent stiffness matrix
Pommer, Christian; Kliem, Wolfhard
2004-01-01
The stability of the linearized model of a rotor system with non-symmetric strain and axial loads is investigated. Since we are using a fixed reference system, the differential equations have the advantage to be free of Coriolis and centrifugal forces. A disadvantage is nevertheless the occurrenc...... of time-dependent periodic terms in the stiffness matrix. However, by solving the Lyapunov matrix equation we can formulate several stability conditions for the rotor system. Hereby the positive definiteness of a certain averaged stiffness matrix plays a crucial role....
Reduced density-matrix functionals from many-particle theory
Schade, Robert; Kamil, Ebad; Blöchl, Peter
2017-07-01
In materials with strong electron correlation the proper treatment of local atomic physics described by orbital occupations is crucial. Reduced density-matrix functional theory is a natural extension of density functional theory for systems that are dominated by orbital physics. We review the current state of reduced density-matrix functional theory (RDMFT). For atomic structure relaxations or ab-initio molecular dynamics the combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) possesses a number of disadvantages, like the cumbersome evaluation of forces. We therefore describe a method, DFT+RDMFT, that combines many-particle effects based on reduced density-matrix functional theory with a density functional-like framework. A recent development is the construction of density-matrix functionals directly from many-particle theory such as methods from quantum chemistry or many-particle Green's functions. We present the underlying exact theorems and describe current progress towards quantitative functionals.
ANALYTIC SOLUTIONS OF MATRIX RICCATI EQUATIONS WITH ANALYTIC COEFFICIENTS
Curtain, Ruth; Rodman, Leiba
2010-01-01
For matrix Riccati equations of platoon-type systems and of systems arising from PDEs, assuming the coefficients are analytic or rational functions in a suitable domain, analyticity of the stabilizing solution is proved under various hypotheses. General results on analytic behavior of stabilizing so
Minimal solution of linear formed fuzzy matrix equations
Maryam Mosleh
2012-10-01
Full Text Available In this paper according to the structured element method, the $mimes n$ inconsistent fuzzy matrix equation $Ailde{X}=ilde{B},$ which are linear formed by fuzzy structured element, is investigated. The necessary and sufficient condition for the existence of a fuzzy solution is also discussed. some examples are presented to illustrate the proposed method.
The matrix diophantine equations $AX+BY=C$
N. S. Dzhaliuk
2011-12-01
Full Text Available A method of constructing of solutions of matrix Diophantineequations $AX+BY=C$ over commutative domains of finitely generatedprincipal ideals is suggested. The formulas of general solutionsof such equations in some cases is proposed. The criterion ofuniqueness in the proper sense of their solutions is established.
Solving Dirac equation using the tridiagonal matrix representation approach
Alhaidari, A.D. [Saudi Center for Theoretical Physics, P.O. Box 32741, Jeddah 21438 (Saudi Arabia); Bahlouli, H., E-mail: bahlouli@kfupm.edu.sa [Saudi Center for Theoretical Physics, P.O. Box 32741, Jeddah 21438 (Saudi Arabia); Physics Department, King Fahd University of Petroleum & Minerals, Dhahran 31261 (Saudi Arabia); Assi, I.A. [Physics Department, King Fahd University of Petroleum & Minerals, Dhahran 31261 (Saudi Arabia)
2016-04-22
The aim of this work is to find exact solutions of the one dimensional Dirac equation using the tridiagonal matrix representation. We write the spinor wavefunction as a bounded infinite sum in a complete basis set, which is chosen such that the matrix representation of the Dirac wave operator becomes tridiagonal and symmetric. This makes the wave equation equivalent to a symmetric three-term recursion relation for the expansion coefficients of the wavefunction. We solve the recursion relation and obtain the relativistic energy spectrum and corresponding state functions. We are honored to dedicate this work to Prof. Hashim A. Yamani on the occasion of his 70th birthday. - Highlights: • We choose L2 basis such that the Dirac wave operator is tridiagonal matrix. • We use the tridiagonal-matrix-representation approach. • The wave equation becomes a symmetric three-term recursion relation. • We solve the associated three-term recursion relation exactly. • The energy spectrum formula is obtained.
Density matrix of radiation of a black hole with a fluctuating horizon
Iofa, Mikhail Z.
2016-09-01
The density matrix of Hawking radiation is calculated in the model of a black hole with a fluctuating horizon. Quantum fluctuations smear the classical horizon of a black hole and modify the density matrix of radiation producing the off-diagonal elements. The off-diagonal elements may store information on correlations between the radiation and the black hole. The smeared density matrix was constructed by convolution of the density matrix calculated with the instantaneous horizon with the Gaussian distribution over the instantaneous horizons. The distribution has the extremum at the classical radius of the black hole and the width of order of the Planck length. Calculations were performed in the model of a black hole formed by the thin collapsing shell which follows a trajectory that is a solution of the matching equations connecting the interior and exterior geometries.
The density minimum at the Earth's magnetic equator
1992-01-01
Journal of Geophysical Research,Volume 97, pp. 1135-1150 Observations of the density structure in the plasmapause region reveal the existence of a local minimum in the total electron density at the magnetic equator.
Truncation scheme of time-dependent density-matrix approach
Tohyama, Mitsuru [Kyorin University School of Medicine, Mitaka, Tokyo (Japan); Schuck, Peter [Universite Paris-Sud, Institut de Physique Nucleaire, IN2P3-CNRS, Orsay Cedex (France); Laboratoire de Physique et de Modelisation des Milieux Condenses et Universite Joseph Fourier, Grenoble Cedex 9 (France)
2014-04-15
A truncation scheme of the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy for reduced density matrices, where a three-body density matrix is approximated by the antisymmetrized products of two-body density matrices, is proposed. This truncation scheme is tested for three model Hamiltonians. It is shown that the obtained results are in good agreement with the exact solutions. (orig.)
Some basic properties of the response matrix equations
Weiss, Z.
1977-08-01
The response matrix equations (RME) are analyzed from two points of view: (a) their computational feasibility and (b) their consistency with other methods used in reactor analysis. It is shown that RME can be derived directly from the weak form of the diffusion equation without the concept of partial currents, and hence, are also applicable to the description of phenomena, where partial currents have no physical meaning (for example, the conduction of heat). By splitting the high-order RME into a coupled system of single-order equations, the analysis of the convergence properties of the iterative solutions to RME could be greatly simplified. The derived explicit expressions for the convergence ratio were verified by numerical experimentation. As an illustration, the well-known International Atomic Energy Agency benchmark problem has been calculated by two two-dimensional response matrix programs at ASEA-ATOM, CIKADA, and LABAN. The relation of RME to finite difference (FD) equations has also been investigated. It was shown that for small mesh sizes, RME are computationally not feasible. For rectangular nodes, an algorithm called the ''vectorial model'' (VM) was developed, which reduces the amount of unknowns in RME by a factor of 2. This is a generalization to two- and three-dimensional nodes of the author's earlier results. An approximate reduction of VM to scalar equations (one unknown per node) has been discussed, and its relation to recent developments in nodal methods has been emphasized.
Spectral density of the correlation matrix of factor models: a random matrix theory approach.
Lillo, F; Mantegna, R N
2005-07-01
We studied the eigenvalue spectral density of the correlation matrix of factor models of multivariate time series. By making use of the random matrix theory, we analytically quantified the effect of statistical uncertainty on the spectral density due to the finiteness of the sample. We considered a broad range of models, ranging from one-factor models to hierarchical multifactor models.
Matrix algorithms for solving (in)homogeneous bound state equations.
Blank, M; Krassnigg, A
2011-07-01
In the functional approach to quantum chromodynamics, the properties of hadronic bound states are accessible via covariant integral equations, e.g. the Bethe-Salpeter equation for mesons. In particular, one has to deal with linear, homogeneous integral equations which, in sophisticated model setups, use numerical representations of the solutions of other integral equations as part of their input. Analogously, inhomogeneous equations can be constructed to obtain off-shell information in addition to bound-state masses and other properties obtained from the covariant analogue to a wave function of the bound state. These can be solved very efficiently using well-known matrix algorithms for eigenvalues (in the homogeneous case) and the solution of linear systems (in the inhomogeneous case). We demonstrate this by solving the homogeneous and inhomogeneous Bethe-Salpeter equations and find, e.g. that for the calculation of the mass spectrum it is as efficient or even advantageous to use the inhomogeneous equation as compared to the homogeneous. This is valuable insight, in particular for the study of baryons in a three-quark setup and more involved systems.
Adiabatic approximation of time-dependent density matrix functional response theory.
Pernal, Katarzyna; Giesbertz, Klaas; Gritsenko, Oleg; Baerends, Evert Jan
2007-12-07
Time-dependent density matrix functional theory can be formulated in terms of coupled-perturbed response equations, in which a coupling matrix K(omega) features, analogous to the well-known time-dependent density functional theory (TDDFT) case. An adiabatic approximation is needed to solve these equations, but the adiabatic approximation is much more critical since there is not a good "zero order" as in TDDFT, in which the virtual-occupied Kohn-Sham orbital energy differences serve this purpose. We discuss a simple approximation proposed earlier which uses only results from static calculations, called the static approximation (SA), and show that it is deficient, since it leads to zero response of the natural orbital occupation numbers. This leads to wrong behavior in the omega-->0 limit. An improved adiabatic approximation (AA) is formulated. The two-electron system affords a derivation of exact coupled-perturbed equations for the density matrix response, permitting analytical comparison of the adiabatic approximation with the exact equations. For the two-electron system also, the exact density matrix functional (2-matrix in terms of 1-matrix) is known, enabling testing of the static and adiabatic approximations unobscured by approximations in the functional. The two-electron HeH(+) molecule shows that at the equilibrium distance, SA consistently underestimates the frequency-dependent polarizability alpha(omega), the adiabatic TDDFT overestimates alpha(omega), while AA improves upon SA and, indeed, AA produces the correct alpha(0). For stretched HeH(+), adiabatic density matrix functional theory corrects the too low first excitation energy and overpolarization of adiabatic TDDFT methods and exhibits excellent agreement with high-quality CCSD ("exact") results over a large omega range.
MODIFIED BERNOULLI ITERATION METHODS FOR QUADRATIC MATRIX EQUATION
Zhong-Zhi Bai; Yong-Hua Gao
2007-01-01
We construct a modified Bernoulli iteration method for solving the quadratic matrix equation AX2+BX+C=0,where A,B and C are square matrices.This method is motivated from the Gauss-Seidel iteration for solving linear systems and the ShermanMorrison-Woodbury formula for updating matrices.Under suitable conditions, we prove the local linear convergence of the Dew method.An algorithm is presented to find the solution of the quadratic matrix equation and some numerical results are given to show the feasibility and the effectiveness of the algorithm.In addition,we also describe and analyze the block version of the modified Bernoulli iteration method.
Ranks of the Common Solution to Six Quaternion Matrix Equations
Qing-wen Wang; Yan Zhou; Qin Zhang
2011-01-01
A new expression is established for the common solution to six classical linear quaternion matrix equations A1X = C1, XB1 = C3, A2X = C2, XB2 = C4, A3XB3 = C5, A4XB4 = C6 which was investigated recently by Wang, Chang and Ning (Q. Wang, H. Chang, Q. Ning, The common solution to six quaternion matrix equations with applications, Appl. Math. Comput. 195: 721-732 (2008)). Formulas are derived for the maximal and minimal ranks of the common solution to this system. Moreover, corresponding results on some special cases are presented. As an application, a necessary and sufficient condition is presented for the invariance of the rank of the general solution to this system. Some known results can be regarded as the special cases of the results in this paper.
Reduced density matrix functional theory at finite temperature
Baldsiefen, Tim
2012-10-15
Density functional theory (DFT) is highly successful in many fields of research. There are, however, areas in which its performance is rather limited. An important example is the description of thermodynamical variables of a quantum system in thermodynamical equilibrium. Although the finite-temperature version of DFT (FT-DFT) rests on a firm theoretical basis and is only one year younger than its brother, groundstate DFT, it has been successfully applied to only a few problems. Because FT-DFT, like DFT, is in principle exact, these shortcomings can be attributed to the difficulties of deriving valuable functionals for FT-DFT. In this thesis, we are going to present an alternative theoretical description of quantum systems in thermal equilibrium. It is based on the 1-reduced density matrix (1RDM) of the system, rather than on its density and will rather cumbersomly be called finite-temperature reduced density matrix functional theory (FT-RDMFT). Its zero-temperature counterpart (RDMFT) proved to be successful in several fields, formerly difficult to address via DFT. These fields include, for example, the calculation of dissociation energies or the calculation of the fundamental gap, also for Mott insulators. This success is mainly due to the fact that the 1RDM carries more directly accessible ''manybody'' information than the density alone, leading for example to an exact description of the kinetic energy functional. This sparks the hope that a description of thermodynamical systems employing the 1RDM via FT-RDMFT can yield an improvement over FT-DFT. Giving a short review of RDMFT and pointing out difficulties when describing spin-polarized systems initiates our work. We then lay the theoretical framework for FT-RDMFT by proving the required Hohenberg-Kohn-like theorems, investigating and determining the domain of FT-RDMFT functionals and by deriving several properties of the exact functional. Subsequently, we present a perturbative method to
On the statistical interpretation of quantum mechanics: evolution of the density matrix
Benzecri, J.-P.
1986-01-01
Using two classical examples (the Young slit experiment and coherent and incoherent crystal diffraction of neutrons) we show in a general framework, that for a system viewed as consisting of two components, depolarisation of the density matrix by one of these can result from the application of the Schroedinger equation to the global system.
Density Tracking by Quadrature for Stochastic Differential Equations
Bhat, Harish S.; Madushani, R. W. M. A.
2016-01-01
We develop and analyze a method, density tracking by quadrature (DTQ), to compute the probability density function of the solution of a stochastic differential equation. The derivation of the method begins with the discretization in time of the stochastic differential equation, resulting in a discrete-time Markov chain with continuous state space. At each time step, the DTQ method applies quadrature to solve the Chapman-Kolmogorov equation for this Markov chain. In this paper, we focus on a p...
Direct Measurement of the Density Matrix of a Quantum System
Thekkadath, G. S.; Giner, L.; Chalich, Y.; Horton, M. J.; Banker, J.; Lundeen, J. S.
2016-09-01
One drawback of conventional quantum state tomography is that it does not readily provide access to single density matrix elements since it requires a global reconstruction. Here, we experimentally demonstrate a scheme that can be used to directly measure individual density matrix elements of general quantum states. The scheme relies on measuring a sequence of three observables, each complementary to the last. The first two measurements are made weak to minimize the disturbance they cause to the state, while the final measurement is strong. We perform this joint measurement on polarized photons in pure and mixed states to directly measure their density matrix. The weak measurements are achieved using two walk-off crystals, each inducing a polarization-dependent spatial shift that couples the spatial and polarization degrees of freedom of the photons. This direct measurement method provides an operational meaning to the density matrix and promises to be especially useful for large dimensional states.
Ultra-Low-Density (ULD) Polymer Matrix Composites (PMCs) Project
National Aeronautics and Space Administration — This NASA Phase I SBIR proposal seeks to demonstrate a new class of ultra-low-density (ULD) polymer matrix composites of high specific modulus and specific strength...
Random-Matrix Approach to RPA equations. I
Barillier-Pertuisel, X; Weidenmüller, H A
2008-01-01
We study the RPA equations in their most general form by taking the matrix elements appearing in the RPA equations as random. This yields either a unitarily or an orthogonally invariant random-matrix model which is not of the Cartan type. The average spectrum of the model is studied with the help of a generalized Pastur equation. Two independent parameters govern the behaviour of the system: The strength $\\alpha^2$ of the coupling between positive- and negative-energy states and the distance between the origin and the centers of the two semicircles that describe the average spectrum for $\\alpha^2 = 0$, the latter measured in units of the equal radii of the two semicircles. With increasing $\\alpha^2$, positive- and negative-energy states become mixed and ever more of the spectral strength of the positive-energy states is transferred to those at negative energy, and vice versa. The two semicircles are deformed and pulled toward each other. As they begin to overlap, the RPA equations yield non--real eigenvalues:...
Goldberg, Robert K.; Stouffer, Donald C.
1998-01-01
Recently applications have exposed polymer matrix composite materials to very high strain rate loading conditions, requiring an ability to understand and predict the material behavior under these extreme conditions. In this first paper of a two part report, background information is presented, along with the constitutive equations which will be used to model the rate dependent nonlinear deformation response of the polymer matrix. Strain rate dependent inelastic constitutive models which were originally developed to model the viscoplastic deformation of metals have been adapted to model the nonlinear viscoelastic deformation of polymers. The modified equations were correlated by analyzing the tensile/ compressive response of both 977-2 toughened epoxy matrix and PEEK thermoplastic matrix over a variety of strain rates. For the cases examined, the modified constitutive equations appear to do an adequate job of modeling the polymer deformation response. A second follow-up paper will describe the implementation of the polymer deformation model into a composite micromechanical model, to allow for the modeling of the nonlinear, rate dependent deformation response of polymer matrix composites.
Buecking, N. [Technische Universitaet Berlin, Institut fuer Theoretische Physik, Nichtlineare Optik und Quantenelektronik, Berlin (Germany); Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany); Scheffler, M. [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany); Kratzer, P. [Universitaet Duisburg-Essen, Fachbereich Physik - Theoretische Physik, Duisburg (Germany); Knorr, A. [Technische Universitaet Berlin, Institut fuer Theoretische Physik, Nichtlineare Optik und Quantenelektronik, Berlin (Germany)
2007-08-15
A theory for the description of optical excitation and the subsequent phonon-induced relaxation dynamics of nonequilibrium electrons at semiconductor surfaces is presented. In the first part, the fundamental dynamical equations for electronic occupations and polarisations are derived using density matrix formalism (DMT) for a surface-bulk system including the interaction of electrons with the optical field and electron-phonon interactions. The matrix elements entering these equations are either determined empirically or by density functional theory (DFT) calculations. In the subsequent parts of the paper, the dynamics at two specific semiconductor surfaces are discussed in detail. The electron relaxation dynamics underlying a time-resolved two photon photoemission experiment at an InP surface is investigated in the limit of a parabolic four band model. Moreover, the electron relaxation dynamics at a Si(100) surface is analysed. Here, the coupling parameters and the band structure are obtained from an DFT calculations. (orig.)
Numerical solution of point kinetic equations by matrix decomposition and T series expansions
Silva, Jeronimo J.A.; Alvim, Antonio C.M., E-mail: shaolin.jr@gmail.com, E-mail: alvim@nuclear.ufrj.br [Coordenacao dos Programas de Pos-Graduacao de Engenharia (COPPE/UFRJ), Rio de Janeiro, RJ (Brazil); Vilhena, Marco T.M.B., E-mail: vilhena@pq.cnpq.br [Universidade Federal do Rio Grande do Sul (PROMEC/UFRGS), Porto Alegre, RS (Brazil). Programa de Pos-Graduacao em Engenharia Mecanica
2013-07-01
Recently, an analytical solution of the Point Kinetics equations free from stiffness problems has been presented. The equations, cast in matrix form are split into diagonal plus off-diagonal matrices and a series expansion of neutron density and precursor concentrations is done, producing a recurrent system which is then solved analytically. In this paper, a numerical finite differences equivalent of this decomposition plus expansion method is derived and applied to the same problems tested in the analytical case. As a result, the number of terms in the expansions needed for holding steady state is obtained, as well as results for the transient cases, with good agreement between solutions. (author)
On a Solution of the Quaternion Matrix Equation X - A (X～) B = C and Its Application
Tong Song JIANG; Mu Sheng WEI
2005-01-01
This paper first studies the solution of a complex matrix equation X - AXB = C,obtains an explicit solution of the equation by means of characteristic polynomial, and then studies the quaternion matrix equation X - A (X～) B = C, characterizes the existence of a solution to the matrix equation, and derives closed-form solutions of the matrix equation in explicit forms by means of real representations of quaternion matrices. This paper also gives an application to the complex matrix equation X - AX-B = C.
Reduced density matrix hybrid approach: application to electronic energy transfer.
Berkelbach, Timothy C; Markland, Thomas E; Reichman, David R
2012-02-28
Electronic energy transfer in the condensed phase, such as that occurring in photosynthetic complexes, frequently occurs in regimes where the energy scales of the system and environment are similar. This situation provides a challenge to theoretical investigation since most approaches are accurate only when a certain energetic parameter is small compared to others in the problem. Here we show that in these difficult regimes, the Ehrenfest approach provides a good starting point for a dynamical description of the energy transfer process due to its ability to accurately treat coupling to slow environmental modes. To further improve on the accuracy of the Ehrenfest approach, we use our reduced density matrix hybrid framework to treat the faster environmental modes quantum mechanically, at the level of a perturbative master equation. This combined approach is shown to provide an efficient and quantitative description of electronic energy transfer in a model dimer and the Fenna-Matthews-Olson complex and is used to investigate the effect of environmental preparation on the resulting dynamics.
Matrix Kadomtsev-Petviashvili equation: matrix identities and explicit non-singular solutions
Sakhnovich, A L [Branch of Hydroacoustics, Marine Institute of Hydrophysics, National Academy of Sciences of Ukraine (Ukraine)
2003-05-09
A new version of the Baecklund-Darboux transformation for the matrix Kadomtsev-Petviashvili (KP) equation is used to construct and study explicit multi-parameter solutions and wavefunctions (in terms of the matrix exponents). A class of the self-adjoint non-singular solutions of KP I is introduced using the controllability notion from the system theory. A subclass of the rationally decaying self-adjoint non-singular solutions is studied, in particular. Several results prove new in the scalar case also.
Derivation of R-matrix from local Hamiltonian density
Bibikov, P N
2000-01-01
A computer algebra algoritm for solving the quantum Yang-Baxter equation is presented. It is based on the Taylor expansion of R-matrix which is developed up to the order \\lambda^6. As an example the classification of 4x4 R-matrices is given.
The ab-initio density matrix renormalization group in practice.
Olivares-Amaya, Roberto; Hu, Weifeng; Nakatani, Naoki; Sharma, Sandeep; Yang, Jun; Chan, Garnet Kin-Lic
2015-01-21
The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.
Spectral density matrix of a single photon measured.
Wasilewski, Wojciech; Kolenderski, Piotr; Frankowski, Robert
2007-09-21
We propose and demonstrate a method for measuring the spectral density matrix of a single photon pulse. The method is based on registering Hong-Ou-Mandel interference between a photon to be measured and a pair of attenuated and suitably delayed laser pulses described by a known spectral amplitude. The density matrix is retrieved from a two-dimensional interferogram of coincidence counts. The method has been implemented for a type-I down-conversion source, pumped by ultrashort laser pulses. The experimental results agree well with a theoretical model which takes into account the temporal as well as spatial effects in the source.
Spectral density matrix of a single photon measured
Wasilewski, W; Frankowski, R; Wasilewski, Wojciech; Kolenderski, Piotr; Frankowski, Robert
2007-01-01
We propose and demonstrate a method for measuring the spectral density matrix of a single photon pulse. The method is based on registering Hong-Ou-Mandel interference between photon to be measured and a pair of attenuated and suitably delayed laser pulses described by a known spectral amplitude. The density matrix is retrieved from a two-dimensional interferogram of coincidence counts. The method has been implemented for a type-I downconversion source, pumped by ultrashort laser pulses. The experimental results agree well with a theoretical model which takes into account the temporal as well as spatial effects in the source.
Large scale radial stability density of Hill's equation
Broer, Henk; Levi, Mark; Simo, Carles
2013-01-01
This paper deals with large scale aspects of Hill's equation (sic) + (a + bp(t)) x = 0, where p is periodic with a fixed period. In particular, the interest is the asymptotic radial density of the stability domain in the (a, b)-plane. It turns out that this density changes discontinuously in a certa
Chan, Garnet Kin-Lic; Nakatani, Naoki; Li, Zhendong; White, Steven R
2016-01-01
Current descriptions of the ab initio DMRG algorithm use two superficially different languages: an older language of the renormalization group and renormalized operators, and a more recent language of matrix product states and matrix product operators. The same algorithm can appear dramatically different when written in the two different vocabularies. In this work, we carefully describe the translation between the two languages in several contexts. First, we describe how to efficiently implement the ab-initio DMRG sweep using a matrix product operator based code, and the equivalence to the original renormalized operator implementation. Next we describe how to implement the general matrix product operator/matrix product state algebra within a pure renormalized operator-based DMRG code. Finally, we discuss two improvements of the ab initio DMRG sweep algorithm motivated by matrix product operator language: Hamiltonian compression, and a sum over operators representation that allows for perfect computational par...
Transition matrices and orbitals from reduced density matrix theory
Etienne, Thibaud [Université de Lorraine – Nancy, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes 54506, Vandoeuvre-lès-Nancy (France); CNRS, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes 54506, Vandoeuvre-lès-Nancy (France); Unité de Chimie Physique Théorique et Structurale, Université de Namur, Rue de Bruxelles 61, 5000 Namur (Belgium)
2015-06-28
In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.
Transition matrices and orbitals from reduced density matrix theory
Etienne, Thibaud
2015-06-01
In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.
Transition matrices and orbitals from reduced density matrix theory.
Etienne, Thibaud
2015-06-28
In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.
Possibility of Quantum Teleportation and the Reduced Density Matrix
朱红波; 曾谨言
2001-01-01
It is shown that only the maximally entangled two-particle (spin 1/2) states whose one-particle reduced density matrix is p (i) = (1/2)I2 can realize the teleportation of an arbitrary one-particle spin state. Based on this,to teleport an arbitrary k-particle spin state, one must prepare an N-particle entangled state whose k-particle (k ＜ N) reduced density matrix has the structure 2-kI2k (I2k being the 2k × 2k identity matrix). The N-particle Greenberger-Horne-Zeilinger states cannot realize the teleportation of an arbitrary k-particle (N＞k≥2) state,except for special states with only two components.
Eigenstates of the time-dependent density-matrix theory
Tohyama, M. [Kyorin University School of Medicine, 181-8611, Mitaka, Tokyo (Japan); Schuck, P. [Institut de Physique Nucleaire, IN2P3-CNRS, Universite Paris-Sud, F-91406, Orsay Cedex (France)
2004-02-01
An extended time-dependent Hartree-Fock theory, known as the time-dependent density-matrix theory (TDDM), is solved as a time-independent eigenvalue problem for low-lying 2{sup +} states in {sup 24}O to understand the foundation of the rather successful time-dependent approach. It is found that the calculated strength distribution of the 2{sup +} states has physically reasonable behavior and that the strength function is practically positive definite though the non-Hermitian Hamiltonian matrix obtained from TDDM does not guarantee it. A relation to an Extended RPA theory with hermiticity is also investigated. It is found that the density-matrix formalism is a good approximation to the Hermitian Extended RPA theory. (orig.)
Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.
Guidon, Manuel; Hutter, Jürg; VandeVondele, Joost
2010-08-10
The calculation of Hartree-Fock exchange (HFX) is computationally demanding for large systems described with high-quality basis sets. In this work, we show that excellent performance and good accuracy can nevertheless be obtained if an auxiliary density matrix is employed for the HFX calculation. Several schemes to derive an auxiliary density matrix from a high-quality density matrix are discussed. Key to the accuracy of the auxiliary density matrix methods (ADMM) is the use of a correction based on standard generalized gradient approximations for HFX. ADMM integrates seamlessly in existing HFX codes and, in particular, can be employed in linear scaling implementations. Demonstrating the performance of the method, the effect of HFX on the structure of liquid water is investigated in detail using Born-Oppenheimer molecular dynamics simulations (300 ps) of a system of 64 molecules. Representative for large systems are calculations on a solvated protein (Rubredoxin), for which ADMM outperforms the corresponding standard HFX implementation by approximately a factor 20.
Matrix factorization for solutions of the Yang-Baxter equation
Chicherin, D
2015-01-01
We study solutions of the Yang-Baxter equation on a tensor product of an arbitrary finite-dimensional and an arbitrary infinite-dimensional representations of the rank one symmetry algebra. We consider the cases of the Lie algebra sl_2, the modular double (trigonometric deformation) and the Sklyanin algebra (elliptic deformation). The solutions are matrices with operator entries. The matrix elements are differential operators in the case of sl_2, finite-difference operators with trigonometric coefficients in the case of the modular double or finite-difference operators with coefficients constructed out of Jacobi theta functions in the case of the Sklyanin algebra. We find a new factorized form of the rational, trigonometric, and elliptic solutions, which drastically simplifies them. We show that they are products of several simply organized matrices and obtain for them explicit formulae.
Random matrix theory and the sixth Painleve equation
Forrester, P J; Witte, N S [Department of Mathematics and Statistics, University of Melbourne, Victoria 3010 (Australia)
2006-09-29
A feature of certain ensembles of random matrices is that the corresponding measure is invariant under conjugation by unitary matrices. Study of such ensembles realized by matrices with Gaussian entries leads to statistical quantities related to the eigenspectrum, such as the distribution of the largest eigenvalue, which can be expressed as multidimensional integrals or equivalently as determinants. These distributions are well known to be {tau}-functions for Painleve systems, allowing for the former to be characterized as the solution of certain nonlinear equations. We consider the random matrix ensembles for which the nonlinear equation is the {sigma} form of P{sub VI}. Known results are reviewed, as is their implication by way of series expansions for the distributions. New results are given for the boundary conditions in the neighbourhood of the fixed singularities at t = 0, 1, {infinity} of {sigma}P{sub VI} displayed by a generalization of the generating function for the distributions. The structure of these expansions is related to Jimbo's general expansions for the {tau}-function of {sigma}P{sub VI} in the neighbourhood of its fixed singularities, and this theory is itself put in its context of the linear isomonodromy problem relating to P{sub VI}.
Generalized Freud's equation and level densities with polynomial potential
Boobna, Akshat; Ghosh, Saugata
2013-08-01
We study orthogonal polynomials with weight $\\exp[-NV(x)]$, where $V(x)=\\sum_{k=1}^{d}a_{2k}x^{2k}/2k$ is a polynomial of order 2d. We derive the generalised Freud's equations for $d=3$, 4 and 5 and using this obtain $R_{\\mu}=h_{\\mu}/h_{\\mu -1}$, where $h_{\\mu}$ is the normalization constant for the corresponding orthogonal polynomials. Moments of the density functions, expressed in terms of $R_{\\mu}$, are obtained using Freud's equation and using this, explicit results of level densities as $N\\rightarrow\\infty$ are derived.
Multiphase aluminum equations of state via density functional theory
Sjostrom, Travis; Crockett, Scott; Rudin, Sven
2016-10-01
We have performed density functional theory (DFT) based calculations for aluminum in extreme conditions of both pressure and temperature, up to five times compressed ambient density, and over 1 000 000 K in temperature. In order to cover such a domain, DFT methods including phonon calculations, quantum molecular dynamics, and orbital-free DFT are employed. The results are then used to construct a SESAME equation of state for the aluminum 1100 alloy, encompassing the fcc, hcp, and bcc solid phases as well as the liquid regime. We provide extensive comparison with experiment, and based on this we also provide a slightly modified equation of state for the aluminum 6061 alloy.
Numerical methods for high-dimensional probability density function equations
Cho, H.; Venturi, D.; Karniadakis, G. E.
2016-01-01
In this paper we address the problem of computing the numerical solution to kinetic partial differential equations involving many phase variables. These types of equations arise naturally in many different areas of mathematical physics, e.g., in particle systems (Liouville and Boltzmann equations), stochastic dynamical systems (Fokker-Planck and Dostupov-Pugachev equations), random wave theory (Malakhov-Saichev equations) and coarse-grained stochastic systems (Mori-Zwanzig equations). We propose three different classes of new algorithms addressing high-dimensionality: The first one is based on separated series expansions resulting in a sequence of low-dimensional problems that can be solved recursively and in parallel by using alternating direction methods. The second class of algorithms relies on truncation of interaction in low-orders that resembles the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) framework of kinetic gas theory and it yields a hierarchy of coupled probability density function equations. The third class of algorithms is based on high-dimensional model representations, e.g., the ANOVA method and probabilistic collocation methods. A common feature of all these approaches is that they are reducible to the problem of computing the solution to high-dimensional equations via a sequence of low-dimensional problems. The effectiveness of the new algorithms is demonstrated in numerical examples involving nonlinear stochastic dynamical systems and partial differential equations, with up to 120 variables.
Numerical methods for high-dimensional probability density function equations
Cho, H. [Department of Mathematics, University of Maryland College Park, College Park, MD 20742 (United States); Venturi, D. [Department of Applied Mathematics and Statistics, University of California Santa Cruz, Santa Cruz, CA 95064 (United States); Karniadakis, G.E., E-mail: gk@dam.brown.edu [Division of Applied Mathematics, Brown University, Providence, RI 02912 (United States)
2016-01-15
In this paper we address the problem of computing the numerical solution to kinetic partial differential equations involving many phase variables. These types of equations arise naturally in many different areas of mathematical physics, e.g., in particle systems (Liouville and Boltzmann equations), stochastic dynamical systems (Fokker–Planck and Dostupov–Pugachev equations), random wave theory (Malakhov–Saichev equations) and coarse-grained stochastic systems (Mori–Zwanzig equations). We propose three different classes of new algorithms addressing high-dimensionality: The first one is based on separated series expansions resulting in a sequence of low-dimensional problems that can be solved recursively and in parallel by using alternating direction methods. The second class of algorithms relies on truncation of interaction in low-orders that resembles the Bogoliubov–Born–Green–Kirkwood–Yvon (BBGKY) framework of kinetic gas theory and it yields a hierarchy of coupled probability density function equations. The third class of algorithms is based on high-dimensional model representations, e.g., the ANOVA method and probabilistic collocation methods. A common feature of all these approaches is that they are reducible to the problem of computing the solution to high-dimensional equations via a sequence of low-dimensional problems. The effectiveness of the new algorithms is demonstrated in numerical examples involving nonlinear stochastic dynamical systems and partial differential equations, with up to 120 variables.
D.O. Smallwood
1996-01-01
Full Text Available It is shown that the usual method for estimating the coherence functions (ordinary, partial, and multiple for a general multiple-input! multiple-output problem can be expressed as a modified form of Cholesky decomposition of the cross-spectral density matrix of the input and output records. The results can be equivalently obtained using singular value decomposition (SVD of the cross-spectral density matrix. Using SVD suggests a new form of fractional coherence. The formulation as a SVD problem also suggests a way to order the inputs when a natural physical order of the inputs is absent.
-matrix approach to the equation of state of dilute nuclear matter
J N De; S K Samaddar; B K Agrawal
2014-04-01
Based on the general analysis of the grand canonical partition function in the -matrix framework, a method is presented to calculate the equation of state of dilute warm nuclear matter. The result is a model-independent virial series for the pressure and density that systematically includes contributions from all the ground and excited states of all the stable nuclear species and their scattering channels. The multiplicity distribution of these species to keep the matter in statistical equilibrium is found out and then the pressure, incompressibility and the symmetry energy of the system are evaluated. The calculated symmetry energy coefficients are found to be in fair agreement with the recent experimental data.
Orbital functionals in density-matrix- and current-density-functional theory
Helbig, N.
2006-05-15
Density-Functional Theory (DFT), although widely used and very successful in the calculation of several observables, fails to correctly describe strongly correlated materials. In the first part of this work we, therefore, introduce reduced-densitymatrix- functional theory (RDMFT) which is one possible way to treat electron correlation beyond DFT. Within this theory the one-body reduced density matrix (1- RDM) is used as the basic variable. Our main interest is the calculation of the fundamental gap which proves very problematic within DFT. In order to calculate the fundamental gap we generalize RDMFT to fractional particle numbers M by describing the system as an ensemble of an N and an N+1 particle system (with N{<=}M{<=}N+1). For each fixed particle number, M, the total energy is minimized with respect to the natural orbitals and their occupation numbers. This leads to the total energy as a function of M. The derivative of this function with respect to the particle number has a discontinuity at integer particle number which is identical to the gap. In addition, we investigate the necessary and sufficient conditions for the 1- RDM of a system with fractional particle number to be N-representable. Numerical results are presented for alkali atoms, small molecules, and periodic systems. Another problem within DFT is the description of non-relativistic many-electron systems in the presence of magnetic fields. It requires the paramagnetic current density and the spin magnetization to be used as basic variables besides the electron density. However, electron-gas-based functionals of current-spin-density-functional Theory (CSDFT) exhibit derivative discontinuities as a function of the magnetic field whenever a new Landau level is occupied, which makes them difficult to use in practice. Since the appearance of Landau levels is, intrinsically, an orbital effect it is appealing to use orbital-dependent functionals. We have developed a CSDFT version of the optimized
Maxwell Optics I. An exact matrix representation of the Maxwell equations in a medium
Khan, S A
2002-01-01
Matrix representations of the Maxwell equations are well-known. However, all these representations lack an exactness or/and are given in terms of a {\\em pair} of matrix equations. We present a matrix representation of the Maxwell equation in presence of sources in a medium with varying permittivity and permeability. It is shown that such a representation necessarily requires $8 \\times 8$ matrices and an explicit representation for them is presented.
Solving the generalized Sylvester matrix equation AV+BW=VF via Kronecker map
Aiguo WU; Siming ZHAO; Guangren DUAN
2008-01-01
This note considers the solution to the generalized Sylvester matrix equation AV+BW=VF with F being an arbitrary matrix,where V and W are the matrices to be determined.With the help of the Kronecker map,an explicit parametric solution to this matrix equation is established.The proposed solution possesses a very simple and neat form,and allows the matrix F to be undetermined.
Effective Maxwell Equations from Time-dependent Density Functional Theory
Weinan E; Jianfeng LU; Xu YANG
2011-01-01
The behavior of interacting electrons in a perfect crystal under macroscopic external electric and magnetic fields is studied. Effective Maxwell equations for the macroscopic electric and magnetic fields are derived starting from time-dependent density functional theory. Effective permittivity and permeability coefficients are obtained.
New Density-based Thermal Conductivity Equation for Snow
R.K. Aggarwal
2009-03-01
Full Text Available More than two hundred thermal conductivity measurements for different snow densities and snow types were carried out in-situ at a field research station located in greater Himalayan range of India. These measurements were carried out using a commercially available portable thermal conductivity meter. Thermal conductivity measurements were carried out on the fresh snow, equi-temperature snow, and surface hoar and temperaturegradient snow. Average thermal conductivity of snow varied from 0.08 W/mK (Fresh snow of 120 kg/m3 density to 0.32 W/m K (Equi-temperature snow of 420 kg/m3 density. Based on these measurements, a new density-based thermal conductivity equation is proposed. Using this proposed equation, modeled snowpack temperatures showed closer agreement with the observed data as compared to the predictions based on other well-known empirical and theoretical thermal conductivity equations for snow. This study highlights the advantages and limitations of empirical based thermal conductivity equations over the complex models based on snow microstructure.Defence Science Journal, 2009, 59(2, pp.126-130, DOI:http://dx.doi.org/10.14429/dsj.59.1499
The QCD equation of state at nonzero densities lattice result
Fodor, Z; Szabó, K K
2003-01-01
In this letter we give the equation of state of QCD at finite temperatures and densities. The recently proposed overlap improving multi-parameter reweighting technique is used to determine observables at nonvanishing chemical potentials. Our results are obtained by studying n_f=2+1 dynamical staggered quarks with semi-realistic masses on N_t=4 lattices.
The density matrix picture of laser coherent control current
SHOU Qian; ZHANG Haichao; LIU Luning; LIN Weizhu
2004-01-01
The physical substance of the coherent control current and the optical rectification have been analyzed based on density matrix perturbation theory. The analytical results demonstrate that they arise from the real and virtual manifestations of the same nonlinear process associated with diagonal and non-diagonal density matrix.And in terms of polarization, they respectively arise from the intraband and interband polarizations. Both the evolution of the coherent control current exited by ultrafast laser pulse and its dependence on frequency have been studied in time and frequency domains. In order to get an explicit knowledge of intraband polarization and the origination of the coherent control current, we have investigated the initial photo-carriers momentum distribution. The ultrafast decay of the polar momentum population in order of tens of femtosends is given to illustrate its instantaneous optical response.
A real-space stochastic density matrix approach for density functional electronic structure.
Beck, Thomas L
2015-12-21
The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches.
Localized density matrix minimization and linear scaling algorithms
Lai, Rongjie
2015-01-01
We propose a convex variational approach to compute localized density matrices for both zero temperature and finite temperature cases, by adding an entry-wise $\\ell_1$ regularization to the free energy of the quantum system. Based on the fact that the density matrix decays exponential away from the diagonal for insulating system or system at finite temperature, the proposed $\\ell_1$ regularized variational method provides a nice way to approximate the original quantum system. We provide theoretical analysis of the approximation behavior and also design convergence guaranteed numerical algorithms based on Bregman iteration. More importantly, the $\\ell_1$ regularized system naturally leads to localized density matrices with banded structure, which enables us to develop approximating algorithms to find the localized density matrices with computation cost linearly dependent on the problem size.
ON SOLUTIONS OF QUATERNION MATRIX EQUATIONS XF-AX =BY AND XF-A(X) =BY
Song Caiqin; Chen Guoliang; Wang Xiaodong
2012-01-01
In this paper,the quaternion matrix equations XF-AX =BY and XF-A(X) =BY are investigated.For convenience,they were called generalized Sylvesterquaternion matrix equation and generalized Sylvester-j-conjugate quaternion matrix equation,which include the Sylvester matrix equation and Lyapunov matrix equation as special cases.By applying of Kronecker map and complex representation of a quaternion matrix,the sufficient conditions to compute the solution can be given and the expressions of the explicit solutions to the above two quaternion matrix equations XF-AX =BY and XF-A(X) =BY are also obtained.By the established expressions,it is easy to compute the solution of the quaternion matrix equation in the above two forms.In addition,two practical algorithms for these two quaternion matrix equations are give.One is complex representation matrix method and the other is a direct algorithm by the given expression.Furthermore,two illustrative examples are proposed to show the efficiency of the given method.
Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units.
Cawkwell, M J; Sanville, E J; Mniszewski, S M; Niklasson, Anders M N
2012-11-13
The self-consistent solution of a Schrödinger-like equation for the density matrix is a critical and computationally demanding step in quantum-based models of interatomic bonding. This step was tackled historically via the diagonalization of the Hamiltonian. We have investigated the performance and accuracy of the second-order spectral projection (SP2) algorithm for the computation of the density matrix via a recursive expansion of the Fermi operator in a series of generalized matrix-matrix multiplications. We demonstrate that owing to its simplicity, the SP2 algorithm [Niklasson, A. M. N. Phys. Rev. B2002, 66, 155115] is exceptionally well suited to implementation on graphics processing units (GPUs). The performance in double and single precision arithmetic of a hybrid GPU/central processing unit (CPU) and full GPU implementation of the SP2 algorithm exceed those of a CPU-only implementation of the SP2 algorithm and traditional matrix diagonalization when the dimensions of the matrices exceed about 2000 × 2000. Padding schemes for arrays allocated in the GPU memory that optimize the performance of the CUBLAS implementations of the level 3 BLAS DGEMM and SGEMM subroutines for generalized matrix-matrix multiplications are described in detail. The analysis of the relative performance of the hybrid CPU/GPU and full GPU implementations indicate that the transfer of arrays between the GPU and CPU constitutes only a small fraction of the total computation time. The errors measured in the self-consistent density matrices computed using the SP2 algorithm are generally smaller than those measured in matrices computed via diagonalization. Furthermore, the errors in the density matrices computed using the SP2 algorithm do not exhibit any dependence of system size, whereas the errors increase linearly with the number of orbitals when diagonalization is employed.
A Hierarchy of New Nonlinear Evolution Equations Associated with a 3 × 3 Matrix Spectral Problem
GENG Xian-Guo; LI Fang
2009-01-01
A 3 × 3 matrix spectral problem with three potentials and the corresponding hierarchy of new nonlinear evolution equations are proposed. Generalized Hamiltonian structures for the hierarchy of nonlinear evolution equations are derived with the aid of trace identity.
Pernal, Katarzyna; Giesbertz, Klaas J H
2016-01-01
Recent advances in reduced density matrix functional theory (RDMFT) and linear response time-dependent reduced density matrix functional theory (TD-RDMFT) are reviewed. In particular, we present various approaches to develop approximate density matrix functionals which have been employed in RDMFT. We discuss the properties and performance of most available density matrix functionals. Progress in the development of functionals has been paralleled by formulation of novel RDMFT-based methods for predicting properties of molecular systems and solids. We give an overview of these methods. The time-dependent extension, TD-RDMFT, is a relatively new theory still awaiting practical and generally useful functionals which would work within the adiabatic approximation. In this chapter we concentrate on the formulation of TD-RDMFT response equations and various adiabatic approximations. None of the adiabatic approximations is fully satisfactory, so we also discuss a phase-dependent extension to TD-RDMFT employing the concept of phase-including-natural-spinorbitals (PINOs). We focus on applications of the linear response formulations to two-electron systems, for which the (almost) exact functional is known.
Saini, Anshul
2016-01-01
We study time-dependant Hawking-like radiation as seen by an infalling observer during gravitational collapse of a thin shell. We calculate the occupation number of particles whose frequencies are measured in the proper time of an infalling observer in Eddington-Finkelstein coordinates. We solve the equations for the whole process from the beginning of the collapse till the moment when the collapsing shell reaches zero radius. The radiation distribution is not thermal in the whole frequency regime, but it is approximately thermal for the wavelengths of the order of the Schwarzschild radius of the collapsing shell. After the Schwarzschild radius is crossed, the temperature increases without limits as the singularity is approached. We also calculate the density matrix associated with this radiation. It turns out that the off-diagonal correlation terms to the diagonal Hawking's leading order terms are very important. While the trace of the diagonal (Hawking's) density matrix squared decreases during the evolutio...
The density matrix renormalization group for ab initio quantum chemistry
Wouters, Sebastian
2014-01-01
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the matrix product state (MPS), is a low-rank decomposition of the full configuration interaction tensor. The virtual dimension of the MPS, the rank of the decomposition, controls the size of the corner of the many-body Hilbert space that can be reached with the ansatz. This parameter can be systematically increased until numerical convergence is reached. The MPS ansatz naturally captures exponentially decaying correlation functions. Therefore DMRG works extremely well for noncritical one-dimensional systems. The active orbital spaces in quantum chemistry are however often far from one-dimensional, and relatively large virtual dimensions are required to use DMRG for ab initio quantum chemistry (QC-DMRG). The QC-DMRG algorithm, its computational cost, and its properties are discussed. Two important aspects to reduce the computational co...
The density matrix method in photonic bandgap and antiferromagnetic materials
Barrie, Scott B.
In this thesis, a theory for dispersive polaritonic bandgap (DPBG) and photonic bandgap (PBG) materials is developed. An ensemble of multi-level nanoparticles, such as non-interacting two-, three- and four-level atoms doped in DPBG and PBG materials is considered. The optical properties of these materials such as spontaneous emission, line broadening, fluorescence and narrowing of the natural linewidth have been studied using the density matrix method. Numerical simulations for these properties have been performed for the DPBG materials SiC and InAs, and for a PBG material with a 20 percent gap-to-midgap ratio. When a three-level nanoparticle is doped into a DPBG material, it is predicted that one or two bound states exist when one or both resonance energies, respectively, lie in the bandgap. It is shown when a resonance energy lies below the bandgap, its spectral density peak weakens and broadens as the resonance energy increases to the lower band edge. For the first time it is predicted that when a nanoparticle's resonance energy lies above the bandgap, its spectral density peak weakens and broadens as the resonance energy increases. A relation is also found between spectral structure and gap-to-midgap ratios. The dressed states of a two-level atom doped into a DPBG material under the influence of an intense monochromatic laser field are examined. The splitting of the dressed state energies is calculated, and it is predicted that the splitting depends on the polariton density of states and the Rabi frequency of laser field. The fluoresence is also examined, and for the first time two distinct control processes are found for the transition from one peak to three peaks. It was previously known that the Rabi frequency controlled the Stark effect, but this thesis predicts that the local of the peak with respect to the optical bandgap can cause a transition from one to three peaks even with a weak Rabi frequency. The transient linewidth narrowing of PBG crystal
Matrix Continued Fraction Solution to the Relativistic Spin-0 Feshbach-Villars Equations
Brown, N. C.; Papp, Z.; Woodhouse, R.
2016-03-01
The Feshbach-Villars equations, like the Klein-Gordon equation, are relativistic quantum mechanical equations for spin-0 particles.We write the Feshbach-Villars equations into an integral equation form and solve them by applying the Coulomb-Sturmian potential separable expansion method. We consider boundstate problems in a Coulomb plus short range potential. The corresponding Feshbach-Villars CoulombGreen's operator is represented by a matrix continued fraction.
Density matrix renormalization group numerical study of the kagome antiferromagnet.
Jiang, H C; Weng, Z Y; Sheng, D N
2008-09-12
We numerically study the spin-1/2 antiferromagnetic Heisenberg model on the kagome lattice using the density-matrix renormalization group method. We find that the ground state is a magnetically disordered spin liquid, characterized by an exponential decay of spin-spin correlation function in real space and a magnetic structure factor showing system-size independent peaks at commensurate magnetic wave vectors. We obtain a spin triplet excitation gap DeltaE(S=1)=0.055+/-0.005 by extrapolation based on the large size results, and confirm the presence of gapless singlet excitations. The physical nature of such an exotic spin liquid is also discussed.
New theory of superfluidity. Method of equilibrium density matrix
Bondarev, Boris
2014-01-01
The variational theory of equilibrium boson system state to have been previously developed by the author under the density matrix formalism is applicable for researching equilibrium states and thermodynamic properties of the quantum Bose gas which consists of zero-spin particles. Particle pulse distribution function is obtained and duly employed for calculation of chemical potential, internal energy and gas capacity temperature dependences. It is found that specific phase transition, which is similar to transition of liquid helium to its superfluid state, occurs at the temperature exceeding that of the Bose condensation.
PARTIAL DIFFERENTIAL EQUATIONS FOR DENSITIES OF RANDOM PROCESSES,
PARTIAL DIFFERENTIAL EQUATIONS , STOCHASTIC PROCESSES), (*STOCHASTIC PROCESSES, PARTIAL DIFFERENTIAL EQUATIONS ), EQUATIONS, STATISTICAL FUNCTIONS, STATISTICAL PROCESSES, PROBABILITY, NUMERICAL METHODS AND PROCEDURES
FANHong－Yi
2002-01-01
We show that the Wigner function W=Tr(Δρ)( an ensemble average of the density operator ρ，Δis the Wigner operator) can be expressed as a matrix element of ρ in the entangled pure states.In doing so,converting from quantum master equations to time-evolution equation of the Wigner functions seems direct and concise,The entangled states are defined in the enlarged Fock space with a fictitious freedom.
FAN Hong-Yi
2002-01-01
We show that the Wigner function W = Tr(△ρ) (an ensemble average of the density operator ρ, △ is theWigner operator) can be expressed as a matrix element of ρ in the entangled pure states. In doing so, converting fromquantum master equations to time-evolution equation of the Wigner functions seems direct and concise. The entangledstates are defined in the enlarged Fock space with a fictitious freedom.
Population Density Equations for Stochastic Processes with Memory Kernels
Lai, Yi Ming
2016-01-01
We present a novel method for solving population density equations, where the populations can be subject to non-Markov noise for arbitrary distributions of jump sizes. There are important advantages over earlier methods: instead of introducing an extra dimension, we find that the history of the noise process can always be accounted for by the convolution of a kernel of limited depth with a history of the density, rendering the method more efficient. Excitatory and inhibitory input contributions can be treated on equal footing. Transient results can be modeled accurately, which is of vital importance as population density methods are increasingly used to model neural circuits. This method can be used in network simulations where analytic results are not available. The method cleanly separates deterministic and stochastic processes, leaving only the evolution of the stochastic process to be solved. This allows for a direct incorporation of novel developments in the theory of random walks. We demonstrate this by...
A reduced density-matrix theory of absorption line shape of molecular aggregate.
Yang, Mino
2005-09-22
A theory for the absorption line shape of molecular aggregates in condensed phase is formulated based on a reduced density-matrix approach. Intermolecular couplings in the aggregates are assumed to be weak (Förster type of energy transfer mechanism). The spin-Boson model is employed to include the effect of electron-phonon coupling. Using the projection operator technique, we derive kinetic equations for the reduced electronic density matrix associated with the absorption spectrum. General expressions of time-dependent rate constants in the kinetic equations are derived by using the cumulant expansion technique. The resulting time-dependent kinetic equations are solved numerically. We illustrate the applicability of the present theory by calculating the line shape of a dimer (a pair of donor and acceptor of energy transfer). For a J-aggregate type of molecular pair (with excitonic redshift), a tail appears on the blue side of the absorption spectrum due to the existence of inhomogeneity in electronic state mixing which is originated from the electron-phonon coupling.
Development and application of a density dependent matrix ...
Ranging along the Atlantic coast from US Florida to the Maritime Provinces of Canada, the Atlantic killifish (Fundulus heteroclitus) is an important and well-studied model organism for understanding the effects of pollutants and other stressors in estuarine and marine ecosystems. Matrix population models are useful tools for ecological risk assessment because they integrate effects across the life cycle, provide a linkage between endpoints observed in the individual and ecological risk to the population as a whole, and project outcomes for many generations in the future. We developed a density dependent matrix population model for Atlantic killifish by modifying a model developed for fathead minnow (Pimephales promelas) that has proved to be extremely useful, e.g. to incorporate data from laboratory studies and project effects of endocrine disrupting chemicals. We developed a size-structured model (as opposed to one that is based upon developmental stages or age class structure) so that we could readily incorporate output from a Dynamic Energy Budget (DEB) model, currently under development. Due to a lack of sufficient data to accurately define killifish responses to density dependence, we tested a number of scenarios realistic for other fish species in order to demonstrate the outcome of including this ecologically important factor. We applied the model using published data for killifish exposed to dioxin-like compounds, and compared our results to those using
The Density Matrix Renormalization Group applied to single-particle Quantum Mechanics
1999-01-01
A simplified version of White's Density Matrix Renormalization Group (DMRG) algorithm has been used to find the ground state of the free particle on a tight-binding lattice. We generalize this algorithm to treat the tight-binding particle in an arbitrary potential and to find excited states. We thereby solve a discretized version of the single-particle Schr\\"odinger equation, which we can then take to the continuum limit. This allows us to obtain very accurate results for the lowest energy le...
Generalized master equation for modular exciton density transfer
Jang, Seogjoo; Fleming, Graham; Whaley, K Birgitta
2013-01-01
A generalized master equation (GME) governing quantum evolution of modular exciton density (MED) is derived for large scale light harvesting systems composed of weakly interacting modules of multiple chromophores. The GME-MED offers a practical framework to incorporate real time coherent quantum dynamics calculations at small length scales into dynamics over large length scales, without assumptions of time scale separation or specific forms of intra-module quantum dynamics. A test of the GME-MED for four sites of the Fenna-Matthews-Olson complex demonstrates how coherent dynamics of excitonic populations over many coupled chromophores can be accurately described by transitions between subgroups (modules) of delocalized excitons.
An explicit solution to the matrix equation AV+BW=EV J
Aiguo WU; Guangren DUAN; Bin ZHOU
2007-01-01
In this note,the matrix equation AV+BW=EV J is considered,where E,A and B are given matrices of appropriate dimensions,J is an arbitrarily given Jordan matrix,V and W are the matrices to be determined.Firstly,a right factorization of(sE-A)-1 B is given based on the Leverriver algorithm for descriptor systems.Then based on this factorization and a proposed parametric solution,an alternative parametric solution to this matrix equation is established in terms of the R-controllability matrix of(E,A,B),the generalized symmetric operator and the observability matrix associated with the Jordan matrix J and a free parameter matrix.The proposed results provide great convenience for many analysis and design problems.Moreover,some equivalent forms are proposed.A numerical example is employed to illustrate the effect of the proposed approach.
Equation of State in a Generalized Relativistic Density Functional Approach
Typel, Stefan
2015-01-01
The basic concepts of a generalized relativistic density functional approach to the equation of state of dense matter are presented. The model is an extension of relativistic mean-field models with density-dependent couplings. It includes explicit cluster degrees of freedom. The formation and dissolution of nuclei is described with the help of mass shifts. The model can be adapted to the description of finite nuclei in order to study the effect of $\\alpha$-particle correlations at the nuclear surface on the neutron skin thickness of heavy nuclei. Further extensions of the model to include quark degrees of freedom or an energy dependence of the nucleon self-energies are outlined.
Laboratory tests of low density astrophysical nuclear equations of state.
Qin, L; Hagel, K; Wada, R; Natowitz, J B; Shlomo, S; Bonasera, A; Röpke, G; Typel, S; Chen, Z; Huang, M; Wang, J; Zheng, H; Kowalski, S; Barbui, M; Rodrigues, M R D; Schmidt, K; Fabris, D; Lunardon, M; Moretto, S; Nebbia, G; Pesente, S; Rizzi, V; Viesti, G; Cinausero, M; Prete, G; Keutgen, T; El Masri, Y; Majka, Z; Ma, Y G
2012-04-27
Clustering in low density nuclear matter has been investigated using the NIMROD multidetector at Texas A&M University. Thermal coalescence modes were employed to extract densities, ρ, and temperatures, T, for evolving systems formed in collisions of 47A MeV (40)Ar+(112)Sn, (124)Sn and (64)Zn+(112)Sn, (124)Sn. The yields of d, t, (3)He, and (4)He have been determined at ρ=0.002 to 0.03 nucleons/fm(3) and T=5 to 11 MeV. The experimentally derived equilibrium constants for α particle production are compared with those predicted by a number of astrophysical equations of state. The data provide important new constraints on the model calculations.
Han, Ping; Xu, Rui-Xue; Li, Baiqing; Xu, Jian; Cui, Ping; Mo, Yan; Yan, Yijing
2006-06-15
A nonperturbative electron transfer rate theory is developed on the basis of reduced density matrix dynamics, which can be evaluated readily for the Debye solvent model without further approximation. Not only does it recover for reaction rates the celebrated Marcus' inversion and Kramers' turnover behaviors, but the present theory also predicts reaction thermodynamics, such as equilibrium Gibbs free energy and entropy, some interesting solvent-dependent features that are calling for experimental verification. Moreover, a continued fraction Green's function formalism is also constructed, which can be used together with the Dyson equation technique for efficient evaluation of nonperturbative reduced density matrix dynamics.
Reduced density matrix and order parameters of a topological insulator
Yu, Wing Chi; Li, Yan Chao; Sacramento, P. D.; Lin, Hai-Qing
2016-12-01
It has been recently proposed that the reduced density matrix may be used to derive the order parameter of a condensed matter system. Here we propose order parameters for the phases of a topological insulator, specifically a spinless Su-Schrieffer-Heeger (SSH) model, and consider the effect of short-range interactions. All the derived order parameters and their possible corresponding quantum phases are verified by the entanglement entropy and electronic configuration analysis results. The order parameter appropriate to the topological regions is further proved by calculating the Berry phase under twisted boundary conditions. It is found that the topological nontrivial phase is robust to the introduction of repulsive intersite interactions and can appear in the topological trivial parameter region when appropriate interactions are added.
The Polarizable Embedding Density Matrix Renormalization Group Method
Hedegård, Erik D
2016-01-01
The polarizable embedding (PE) approach is a flexible embedding model where a pre-selected region out of a larger system is described quantum mechanically while the interaction with the surrounding environment is modeled through an effective operator. This effective operator represents the environment by atom-centered multipoles and polarizabilities derived from quantum mechanical calculations on (fragments of) the environment. Thereby, the polarization of the environment is explicitly accounted for. Here, we present the coupling of the PE approach with the density matrix renormalization group (DMRG). This PE-DMRG method is particularly suitable for embedded subsystems that feature a dense manifold of frontier orbitals which requires large active spaces. Recovering such static electron-correlation effects in multiconfigurational electronic structure problems, while accounting for both electrostatics and polarization of a surrounding environment, allows us to describe strongly correlated electronic structures ...
Matrix product density operators: Renormalization fixed points and boundary theories
Cirac, J.I. [Max-Planck-Institut für Quantenoptik, Hans-Kopfermann-Str. 1, D-85748 Garching (Germany); Pérez-García, D., E-mail: dperezga@ucm.es [Departamento de Análisis Matemático, Universidad Complutense de Madrid, Plaza de Ciencias 3, 28040 Madrid (Spain); ICMAT, Nicolas Cabrera, Campus de Cantoblanco, 28049 Madrid (Spain); Schuch, N. [Max-Planck-Institut für Quantenoptik, Hans-Kopfermann-Str. 1, D-85748 Garching (Germany); Verstraete, F. [Department of Physics and Astronomy, Ghent University (Belgium); Vienna Center for Quantum Technology, University of Vienna (Austria)
2017-03-15
We consider the tensors generating matrix product states and density operators in a spin chain. For pure states, we revise the renormalization procedure introduced in (Verstraete et al., 2005) and characterize the tensors corresponding to the fixed points. We relate them to the states possessing zero correlation length, saturation of the area law, as well as to those which generate ground states of local and commuting Hamiltonians. For mixed states, we introduce the concept of renormalization fixed points and characterize the corresponding tensors. We also relate them to concepts like finite correlation length, saturation of the area law, as well as to those which generate Gibbs states of local and commuting Hamiltonians. One of the main result of this work is that the resulting fixed points can be associated to the boundary theories of two-dimensional topological states, through the bulk-boundary correspondence introduced in (Cirac et al., 2011).
Unified quantum density matrix description of coherence and polarization
de Lima Bernardo, Bertúlio
2017-07-01
The properties of coherence and polarization of light has been the subject of intense investigations and form the basis of many technological applications. These concepts which historically have been treated independently can now be formulated under a single classical theory. Here, we derive a quantum counterpart for this theory, with basis on a density matrix formulation, which describes jointly the coherence and polarization properties of an ensemble of photons. The method is used to show how the degree of polarization of a specific class of mixed states changes on propagation in free space, and how an interacting environment can suppress the coherence and polarization degrees of a general state. This last application can be particularly useful in the analysis of decoherence effects in optical quantum information implementations.
Advanced density matrix renormalization group method for nuclear structure calculations
Legeza, Ö; Poves, A; Dukelsky, J
2015-01-01
We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various concepts of quantum information theory. We first show how this new DMRG methodology could solve a previous $400$ KeV discrepancy in the ground state energy of $^{56}$Ni. We then report the first DMRG results in the $pf+g9/2$ shell model space for the ground $0^+$ and first $2^+$ states of $^{64}$Ge which are benchmarked with reference data obtained from Monte Carlo shell model. The corresponding correlation structure among the proton and neutron orbitals is determined in terms of the two-orbital mutual information. Based on such correlation graphs we propose several further algorithmic improvement possibilities that can be utilized in a new generation of tensor network based algorithms.
Advanced density matrix renormalization group method for nuclear structure calculations
Legeza, Ã.-.; Veis, L.; Poves, A.; Dukelsky, J.
2015-11-01
We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various concepts of quantum information theory. We first show how this new DMRG methodology could solve a previous 400 keV discrepancy in the ground state energy of 56Ni. We then report the first DMRG results in the p f +g 9 /2 shell model space for the ground 0+ and first 2+ states of 64Ge which are benchmarked with reference data obtained from a Monte Carlo shell model. The corresponding correlation structure among the proton and neutron orbitals is determined in terms of two-orbital mutual information. Based on such correlation graphs we propose several further algorithmic improvement possibilities that can be utilized in a new generation of tensor network based algorithms.
Density matrix treatment of non-adiabatic photoinduced electron transfer at a semiconductor surface.
Micha, David A
2012-12-14
Photoinduced electron transfer at a nanostructured surface leads to localized transitions and involves three different types of non-adiabatic couplings: vertical electronic transitions induced by light absorption emission, coupling of electronic states by the momentum of atomic motions, and their coupling due to interactions with electronic density fluctuations and vibrational motions in the substrate. These phenomena are described in a unified way by a reduced density matrix (RDM) satisfying an equation of motion that contains dissipative rates. The RDM treatment is used here to distinguish non-adiabatic phenomena that are localized from those due to interaction with a medium. The fast decay of localized state populations due to electronic density fluctuations in the medium has been treated within the Lindblad formulation of rates. The formulation is developed introducing vibronic states constructed from electron orbitals available from density functional calculations, and from vibrational states describing local atomic displacements. Related ab initio molecular dynamics calculations have provided diabatic momentum couplings between excited electronic states. This has been done in detail for an indirect photoexcitation mechanism of the surface Ag(3)Si(111):H, which leads to long lasting electronic charge separation. The resulting coupled density matrix equations are solved numerically to obtain the population of the final charge-separated state as it changes over time, for several values of the diabatic momentum coupling. New insight and unexpected results are presented here which can be understood in terms of photoinduced non-adiabatic transitions involving many vibronic states. It is found that the population of long lasting charge separation states is larger for smaller momentum coupling, and that their population grows faster for smaller coupling.
Gorbuzov, V N
2011-01-01
The questions of global topological, smooth and holomorphic classifications of the differential systems, defined by covering foliations, are considered. The received results are applied to nonautonomous linear differential systems and projective matrix Riccati equations.
On the eigenvalue-eigenvector method for solution of the stationary discrete matrix Riccati equation
Michelsen, Michael Locht
1979-01-01
The purpose of this correspondence is to point out that certain numerical problems encountered in the solution of the stationary discrete matrix Riccati equation by the eigenvalue-eigenvector method of Vanghan [1] can be avoided by a simple reformulation....
ON HERMITIAN POSITIVE DEFINITE SOLUTION OF NONLINEAR MATRIX EQUATION X + A*X-2A = Q
Xiao-xia Guo
2005-01-01
Based on the fixed-point theory, we study the existence and the uniqueness of the maximal Hermitian positive definite solution of the nonlinear matrix equation X + A* X-2A =Q, where Q is a square Hermitian positive definite matrix and A* is the conjugate transpose of the matrix A. We also demonstrate some essential properties and analyze the sensitivity of this solution. In addition, we derive computable error bounds about the approximations to the maximal Hermitian positive definite solution of the nonlinear matrix equation X + A*X-2A = Q. At last, we further generalize these results to the nonlinear matrix equation X + A*X-nA = Q, where n ≥ 2 is a given positive integer.
Kengne, Emmanuel; Saydé, Michel; Ben Hamouda, Fathi; Lakhssassi, Ahmed
2013-11-01
Analytical entire traveling wave solutions to the 1+1 density-dependent nonlinear reaction-diffusion equation via the extended generalized Riccati equation mapping method are presented in this paper. This equation can be regarded as an extension case of the Fisher-Kolmogoroff equation, which is used for studying insect and animal dispersal with growth dynamics. The analytical solutions are then used to investigate the effect of equation parameters on the population distribution.
Upper solution bounds of the continuous coupled algebraic Riccati matrix equation
Liu, Jianzhou; Zhang, Juan
2011-04-01
In this article, by using some matrix identities, we construct the equivalent form of the continuous coupled algebraic Riccati equation (CCARE). Further, with the aid of the eigenvalue inequalities of matrix's product, by solving the linear inequalities utilising the properties of M-matrix and its inverse matrix, new upper matrix bounds for the solutions of the CCARE are established, which improve and extend some of the recent results. Finally, a corresponding numerical example is proposed to illustrate the effectiveness of the derived results.
Optimal Pole Assignment of Linear Systems by the Sylvester Matrix Equations
Hua-Feng He
2014-01-01
class of linear matrix equations, necessary and sufficient conditions for the existence of a solution to the optimal pole assignment problem are proposed in this paper. By properly choosing the free parameters in the parametric solutions to this class of linear matrix equations, complete solutions to the optimal pole assignment problem can be obtained. A numerical example is used to illustrate the effectiveness of the proposed approach.
An improved density matrix functional by physically motivated repulsive corrections.
Gritsenko, Oleg; Pernal, Katarzyna; Baerends, Evert Jan
2005-05-22
An improved density matrix functional [correction to Buijse and Baerends functional (BBC)] is proposed, in which a hierarchy of physically motivated repulsive corrections is employed to the strongly overbinding functional of Buijse and Baerends (BB). The first correction C1 restores the repulsive exchange-correlation (xc) interaction between electrons in weakly occupied natural orbitals (NOs) as it appears in the exact electron pair density rho(2) for the limiting two-electron case. The second correction C2 reduces the xc interaction of the BB functional between electrons in strongly occupied NOs to an exchange-type interaction. The third correction C3 employs a similar reduction for the interaction of the antibonding orbital of a dissociating molecular bond. In addition, C3 applies a selective cancellation of diagonal terms in the Coulomb and xc energies (not for the frontier orbitals). With these corrections, BBC still retains a correct description of strong nondynamical correlation for the dissociating electron pair bond. BBC greatly improves the quality of the BB potential energy curves for the prototype few-electron molecules and in several cases BBC reproduces very well the benchmark ab initio potential curves. The average error of the self-consistent correlation energies obtained with BBC3 for prototype atomic systems and molecular systems at the equilibrium geometry is only ca. 6%.
Numerical Solution of Duffing Equation by Using an Improved Taylor Matrix Method
Berna Bülbül
2013-01-01
Full Text Available We have suggested a numerical approach, which is based on an improved Taylor matrix method, for solving Duffing differential equations. The method is based on the approximation by the truncated Taylor series about center zero. Duffing equation and conditions are transformed into the matrix equations, which corresponds to a system of nonlinear algebraic equations with the unknown coefficients, via collocation points. Combining these matrix equations and then solving the system yield the unknown coefficients of the solution function. Numerical examples are included to demonstrate the validity and the applicability of the technique. The results show the efficiency and the accuracy of the present work. Also, the method can be easily applied to engineering and science problems.
Beer, Matthias; Ochsenfeld, Christian
2008-06-14
A density matrix-based Laplace reformulation of coupled-perturbed self-consistent field (CPSCF) theory is presented. It allows a direct, instead of iterative, solution for the integral-independent part of the density matrix-based CPSCF (D-CPSCF) equations [J. Kussmann and C. Ochsenfeld, J. Chem. Phys. 127, 054103 (2007)]. In this way, the matrix-multiplication overhead compared to molecular orbital-based solutions is reduced to a minimum, while at the same time, the linear-scaling behavior of D-CPSCF theory is preserved. The present Laplace-based equation solver is expected to be of general applicability.
Numerical solution of Sylvester matrix equations: Application to dynamical systems
Shukooh Sadat Asari
2016-01-01
Full Text Available Many problems of control theory specially dynamical system lead to Sylvester equations. In this paper, we employ an iterative method of optimization based on partial swarm theory to solve the Sylvester system. To this purpose we consider dynamical system with different construction of state observer which lead to Sylvester observer equation. Using Pso to optimize the solution, obtain the solution with high accuracy comparison with other numerical methods, since the stability analysis of particle dynamics of PSO associated with the best particle is based on nonlinear feedback systems. Finally, some examples demonstrate the efficiency of the proposed method.
Ender, I. A.; Bakaleinikov, L. A.; Flegontova, E. Yu.; Gerasimenko, A. B.
2017-08-01
We have proposed an algorithm for the sequential construction of nonisotropic matrix elements of the collision integral, which are required to solve the nonlinear Boltzmann equation using the moments method. The starting elements of the matrix are isotropic and assumed to be known. The algorithm can be used for an arbitrary law of interactions for any ratio of the masses of colliding particles.
TO SOLVE MATRIX EQUATION ∑AiXBi = C BY THE SMITH NORMAL FORM
HuangLiping
2002-01-01
By using the Smith normal form of polynomial matrix and algebraic methods, this paper discusses the solvability for the linear matrix equation ∑AiXBi = C over a field, and obtains the explicit formulas of general solution or unique solution.
THE GENERALIZED REFLEXIVE SOLUTION FOR A CLASS OF MATRIX EQUATIONS(AX=B,XC=D)
无
2008-01-01
In this article, the generalized reflexive solution of matrix equations (AX =B, XC = D) is considered. With special properties of generalized reflexive matrices, the necessary and sufficient conditions for the solvability and the general expression of the solution are obtained. Moreover, the related optimal approximation problem to a given matrix over the solution set is solved.
Hierarchical matrix techniques for the solution of elliptic equations
Chávez, Gustavo
2014-05-04
Hierarchical matrix approximations are a promising tool for approximating low-rank matrices given the compactness of their representation and the economy of the operations between them. Integral and differential operators have been the major applications of this technology, but they can be applied into other areas where low-rank properties exist. Such is the case of the Block Cyclic Reduction algorithm, which is used as a direct solver for the constant-coefficient Poisson quation. We explore the variable-coefficient case, also using Block Cyclic reduction, with the addition of Hierarchical Matrices to represent matrix blocks, hence improving the otherwise O(N2) algorithm, into an efficient O(N) algorithm.
Efficient perturbation theory to improve the density matrix renormalization group
Tirrito, Emanuele; Ran, Shi-Ju; Ferris, Andrew J.; McCulloch, Ian P.; Lewenstein, Maciej
2017-02-01
The density matrix renormalization group (DMRG) is one of the most powerful numerical methods available for many-body systems. It has been applied to solve many physical problems, including the calculation of ground states and dynamical properties. In this work, we develop a perturbation theory of the DMRG (PT-DMRG) to greatly increase its accuracy in an extremely simple and efficient way. Using the canonical matrix product state (MPS) representation for the ground state of the considered system, a set of orthogonal basis functions {| ψi> } is introduced to describe the perturbations to the ground state obtained by the conventional DMRG. The Schmidt numbers of the MPS that are beyond the bond dimension cutoff are used to define these perturbation terms. The perturbed Hamiltonian is then defined as H˜i j= ; its ground state permits us to calculate physical observables with a considerably improved accuracy compared to the original DMRG results. We benchmark the second-order perturbation theory with the help of a one-dimensional Ising chain in a transverse field and the Heisenberg chain, where the precision of the DMRG is shown to be improved O (10 ) times. Furthermore, for moderate L the errors of the DMRG and PT-DMRG both scale linearly with L-1 (with L being the length of the chain). The linear relation between the dimension cutoff of the DMRG and that of the PT-DMRG at the same precision shows a considerable improvement in efficiency, especially for large dimension cutoffs. In the thermodynamic limit we show that the errors of the PT-DMRG scale with √{L-1}. Our work suggests an effective way to define the tangent space of the ground-state MPS, which may shed light on the properties beyond the ground state. This second-order PT-DMRG can be readily generalized to higher orders, as well as applied to models in higher dimensions.
Toeplitz matrix and product Nystrom methods for solving the singular integral equation
M. A. Abdou
2002-05-01
Full Text Available The Toeplitz matrix and the product Nystrom methods are applied to an integral equation of the second kind. We consider two cases: logarithmic kernel and Hilbert kernel. The two methods are applied to two integral equations with known exact solutions. The error in each case is calculated.
Existance theroms for the matrix Riccati equation W′+WP(tW+Q(t=0
Robert A. Jones
1978-01-01
Full Text Available Sufficient conditions are established for the matrix Riccati equation to have a symmetric solution on a given interval. The criteria involve integral conditions on the coefficient matrices of the Riccati equation. The present results are compared with previously known results.
Pizio; Trokhymchuk; Henderson; Labik
1997-07-01
A model of hard spheres adsorbed in disordered porous media is studied using the associative replica Ornstein-Zernike (ROZ) equations. Extending previous studies of adsorption in a hard sphere matrices, we investigate a polymerized matrix. We consider an associating fluid of hard spheres with two intracore attractive sites per particle; consequently chains consisting of overlapping hard spheres can be formed due to the chemical association. This is the generalization of the model with sites on the surface of Wertheim that has been studied in the bulk by Chang and Sandler. The matrix structure is obtained in the polymer Percus-Yevick approximation. We solve the ROZ equations in the associative hypernetted chain approximation. The pair distribution functions, the fluid compressibility, the equation of state and chemical potential of the adsorbed fluid are obtained and discussed. It is shown that the adsorption of a hard sphere fluid in a matrix at given density, but consisting of longer chains of overlapping hard spheres, is higher than the adsorption of this fluid in a hard sphere matrix.
Buecking, N.
2007-11-05
In this work a new theoretical formalism is introduced in order to simulate the phononinduced relaxation of a non-equilibrium distribution to equilibrium at a semiconductor surface numerically. The non-equilibrium distribution is effected by an optical excitation. The approach in this thesis is to link two conventional, but approved methods to a new, more global description: while semiconductor surfaces can be investigated accurately by density-functional theory, the dynamical processes in semiconductor heterostructures are successfully described by density matrix theory. In this work, the parameters for density-matrix theory are determined from the results of density-functional calculations. This work is organized in two parts. In Part I, the general fundamentals of the theory are elaborated, covering the fundamentals of canonical quantizations as well as the theory of density-functional and density-matrix theory in 2{sup nd} order Born approximation. While the formalism of density functional theory for structure investigation has been established for a long time and many different codes exist, the requirements for density matrix formalism concerning the geometry and the number of implemented bands exceed the usual possibilities of the existing code in this field. A special attention is therefore attributed to the development of extensions to existing formulations of this theory, where geometrical and fundamental symmetries of the structure and the equations are used. In Part II, the newly developed formalism is applied to a silicon (001)surface in a 2 x 1 reconstruction. As first step, density-functional calculations using the LDA functional are completed, from which the Kohn-Sham-wave functions and eigenvalues are used to calculate interaction matrix elements for the electron-phonon-coupling an the optical excitation. These matrix elements are determined for the optical transitions from valence to conduction bands and for electron-phonon processes inside the
Brics, Martins; Kapoor, Varun; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)
2013-07-01
Time-dependent density functional theory (TDDFT) with known and practicable exchange-correlation potentials does not capture highly correlated electron dynamics such as single-photon double ionization, autoionization, or nonsequential ionization. Time-dependent reduced density matrix functional theory (TDRDMFT) may remedy these problems. The key ingredients in TDRDMFT are the natural orbitals (NOs), i.e., the eigenfunctions of the one-body reduced density matrix (1-RDM), and the occupation numbers (OCs), i.e., the respective eigenvalues. The two-body reduced density matrix (2-RDM) is then expanded in NOs, and equations of motion for the NOs can be derived. If the expansion coefficients of the 2-RDM were known exactly, the problem at hand would be solved. In practice, approximations have to be made. We study the prospects of TDRDMFT following a top-down approach. We solve the exact two-electron time-dependent Schroedinger equation for a model Helium atom in intense laser fields in order to study highly correlated phenomena such as the population of autoionizing states or single-photon double ionization. From the exact wave function we calculate the exact NOs, OCs, the exact expansion coefficients of the 2-RDM, and the exact potentials in the equations of motion. In that way we can identify how many NOs and which level of approximations are necessary to capture such phenomena.
Hungry Volterra equation, multi boson KP hierarchy and Two Matrix Models
Hisakado, M
1998-01-01
We consider the hungry Volterra hierarchy from the view point of the multi boson KP hierarchy. We construct the hungry Volterra equation as the ``fractional '' BT. We also study the relations between the (discrete time) hungry Volterra equation and two matrix models. From this point of view we study the reduction from (discrete time) 2d Toda lattice to the (discrete time) hungry Volterra equation.
Legendre Wavelet Operational Matrix Method for Solution of Riccati Differential Equation
S. Balaji
2014-01-01
Full Text Available A Legendre wavelet operational matrix method (LWM is presented for the solution of nonlinear fractional-order Riccati differential equations, having variety of applications in quantum chemistry and quantum mechanics. The fractional-order Riccati differential equations converted into a system of algebraic equations using Legendre wavelet operational matrix. Solutions given by the proposed scheme are more accurate and reliable and they are compared with recently developed numerical, analytical, and stochastic approaches. Comparison shows that the proposed LWM approach has a greater performance and less computational effort for getting accurate solutions. Further existence and uniqueness of the proposed problem are given and moreover the condition of convergence is verified.
Brown, Natalie
In this thesis we solve the Feshbach-Villars equations for spin-zero particles through use of matrix continued fractions. The Feshbach-Villars equations are derived from the Klein-Gordon equation and admit, for the Coulomb potential on an appropriate basis, a Hamiltonian form that has infinite symmetric band-matrix structure. The corresponding representation of the Green's operator of such a matrix can be given as a matrix continued fraction. Furthermore, we propose a finite dimensional representation for the potential operator such that it retains some information about the whole Hilbert space. Combining these two techniques, we are able to solve relativistic quantum mechanical problems of a spin-zero particle in a Coulomb-like potential with a high level of accuracy.
Xie, Jiaquan; Huang, Qingxue; Yang, Xia
2016-01-01
In this paper, we are concerned with nonlinear one-dimensional fractional convection diffusion equations. An effective approach based on Chebyshev operational matrix is constructed to obtain the numerical solution of fractional convection diffusion equations with variable coefficients. The principal characteristic of the approach is the new orthogonal functions based on Chebyshev polynomials to the fractional calculus. The corresponding fractional differential operational matrix is derived. Then the matrix with the Tau method is utilized to transform the solution of this problem into the solution of a system of linear algebraic equations. By solving the linear algebraic equations, the numerical solution is obtained. The approach is tested via examples. It is shown that the proposed algorithm yields better results. Finally, error analysis shows that the algorithm is convergent.
Wouters, Sebastian; Nakatani, Naoki; Van Neck, Dimitri; Chan, Garnet Kin-Lic
2013-08-01
The similarities between Hartree-Fock (HF) theory and the density matrix renormalization group (DMRG) are explored. Both methods can be formulated as the variational optimization of a wave-function Ansatz. Linearization of the time-dependent variational principle near a variational minimum allows to derive the random phase approximation (RPA). We show that the nonredundant parameterization of the matrix product state (MPS) tangent space [J. Haegeman, J. I. Cirac, T. J. Osborne, I. Pižorn, H. Verschelde, and F. Verstraete, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.107.070601 107, 070601 (2011)] leads to the Thouless theorem for MPS, i.e., an explicit nonredundant parameterization of the entire MPS manifold, starting from a specific MPS reference. Excitation operators are identified, which extends the analogy between HF and DMRG to the Tamm-Dancoff approximation (TDA), the configuration interaction (CI) expansion, and coupled cluster theory. For a small one-dimensional Hubbard chain, we use a CI-MPS Ansatz with single and double excitations to improve on the ground state and to calculate low-lying excitation energies. For a symmetry-broken ground state of this model, we show that RPA-MPS allows to retrieve the Goldstone mode. We also discuss calculations of the RPA-MPS correlation energy. With the long-range quantum chemical Pariser-Parr-Pople Hamiltonian, low-lying TDA-MPS and RPA-MPS excitation energies for polyenes are obtained.
Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory.
Knizia, Gerald; Chan, Garnet Kin-Lic
2013-03-12
We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett.2012, 109, 186404] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such fragments are open systems and strongly coupled to their environment (e.g., by covalent bonds). In DMET, empirical approaches to strong coupling, such as link atoms or boundary regions, are replaced by a small, rigorous quantum bath designed to reproduce the entanglement between a fragment and its environment. We describe the theory and demonstrate its feasibility in strongly correlated hydrogen ring and grid models; these are not only beyond the scope of traditional embeddings but even challenge conventional quantum chemistry methods themselves. We find that DMET correctly describes the notoriously difficult symmetric dissociation of a 4 × 3 hydrogen atom grid, even when the treated fragments are as small as single hydrogen atoms. We expect that DMET will open up new ways of treating complex strongly coupled, strongly correlated systems in terms of their individual fragments.
The origin of linear scaling Fock matrix calculation with density prescreening
Mitin, Alexander V., E-mail: mitin@phys.chem.msu.ru [Chemistry Department, Moscow State University, Moscow, 119991 (Russian Federation)
2015-12-31
A theorem was proven, which reads that the number of nonzero two-electron integrals scales linearly with respect to the number of basis functions for large molecular systems. This permits to show that linear scaling property of the Fock matrix calculation with using density prescreening arises due to linear scaling properties of the number of nonzero two-electron integrals and the number of leading matrix elements of density matrix. This property is reinforced by employing the density prescreening technique. The use of the density difference prescreening further improves the linear scaling property of the Fock matrix calculation method. As a result, the linear scaling regime of the Fock matrix calculation can begin from the number of basis functions of 2000–3000 in dependence on the basis function type in molecular calculations. It was also shown that the conventional algorithm of Fock matrix calculation from stored nonzero two-electron integrals with density prescreening possesses linear scaling property.
Pair 2-electron reduced density matrix theory using localized orbitals
Head-Marsden, Kade; Mazziotti, David A.
2017-08-01
Full configuration interaction (FCI) restricted to a pairing space yields size-extensive correlation energies but its cost scales exponentially with molecular size. Restricting the variational two-electron reduced-density-matrix (2-RDM) method to represent the same pairing space yields an accurate lower bound to the pair FCI energy at a mean-field-like computational scaling of O (r3) where r is the number of orbitals. In this paper, we show that localized molecular orbitals can be employed to generate an efficient, approximately size-extensive pair 2-RDM method. The use of localized orbitals eliminates the substantial cost of optimizing iteratively the orbitals defining the pairing space without compromising accuracy. In contrast to the localized orbitals, the use of canonical Hartree-Fock molecular orbitals is shown to be both inaccurate and non-size-extensive. The pair 2-RDM has the flexibility to describe the spectra of one-electron RDM occupation numbers from all quantum states that are invariant to time-reversal symmetry. Applications are made to hydrogen chains and their dissociation, n-acene from naphthalene through octacene, and cadmium telluride 2-, 3-, and 4-unit polymers. For the hydrogen chains, the pair 2-RDM method recovers the majority of the energy obtained from similar calculations that iteratively optimize the orbitals. The localized-orbital pair 2-RDM method with its mean-field-like computational scaling and its ability to describe multi-reference correlation has important applications to a range of strongly correlated phenomena in chemistry and physics.
A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics
Kretchmer, Joshua S
2016-01-01
We introduce the real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment. The environment is efficiently represented by a quantum bath of the same size as the impurity. The equations of motion of the coupled impurity and bath embedding problem are then derived using the time-dependent variational principle. The accuracy of real-time DMET is benchmarked through comparisons with reference time-dependent density matrix renormalization group (DMRG) calculations for a variety of quantum quenches in the single impurity Anderson model (SIAM). We find that real-time DMET is able to correctly capture the non-trivial behavior in the Kondo regime of the SIAM and is able to simulate system sizes beyond those that can be treated by time-dependent DMRG. Our results demon...
SDP-based approximation of stabilising solutions for periodic matrix Riccati differential equations
Gusev, Sergei V.; Shiriaev, Anton S.; Freidovich, Leonid B.
2016-07-01
Numerically finding stabilising feedback control laws for linear systems of periodic differential equations is a nontrivial task with no known reliable solutions. The most successful method requires solving matrix differential Riccati equations with periodic coefficients. All previously proposed techniques for solving such equations involve numerical integration of unstable differential equations and consequently fail whenever the period is too large or the coefficients vary too much. Here, a new method for numerical computation of stabilising solutions for matrix differential Riccati equations with periodic coefficients is proposed. Our approach does not involve numerical solution of any differential equations. The approximation for a stabilising solution is found in the form of a trigonometric polynomial, matrix coefficients of which are found solving a specially constructed finite-dimensional semidefinite programming (SDP) problem. This problem is obtained using maximality property of the stabilising solution of the Riccati equation for the associated Riccati inequality and sampling technique. Our previously published numerical comparisons with other methods shows that for a class of problems only this technique provides a working solution. Asymptotic convergence of the computed approximations to the stabilising solution is proved below under the assumption that certain combinations of the key parameters are sufficiently large. Although the rate of convergence is not analysed, it appeared to be exponential in our numerical studies.
Nocera, A.; Alvarez, G.
2016-11-01
Frequency-dependent correlations, such as the spectral function and the dynamical structure factor, help illustrate condensed matter experiments. Within the density matrix renormalization group (DMRG) framework, an accurate method for calculating spectral functions directly in frequency is the correction-vector method. The correction vector can be computed by solving a linear equation or by minimizing a functional. This paper proposes an alternative to calculate the correction vector: to use the Krylov-space approach. This paper then studies the accuracy and performance of the Krylov-space approach, when applied to the Heisenberg, the t-J, and the Hubbard models. The cases studied indicate that the Krylov-space approach can be more accurate and efficient than the conjugate gradient, and that the error of the former integrates best when a Krylov-space decomposition is also used for ground state DMRG.
Nocera, A; Alvarez, G
2016-11-01
Frequency-dependent correlations, such as the spectral function and the dynamical structure factor, help illustrate condensed matter experiments. Within the density matrix renormalization group (DMRG) framework, an accurate method for calculating spectral functions directly in frequency is the correction-vector method. The correction vector can be computed by solving a linear equation or by minimizing a functional. This paper proposes an alternative to calculate the correction vector: to use the Krylov-space approach. This paper then studies the accuracy and performance of the Krylov-space approach, when applied to the Heisenberg, the t-J, and the Hubbard models. The cases studied indicate that the Krylov-space approach can be more accurate and efficient than the conjugate gradient, and that the error of the former integrates best when a Krylov-space decomposition is also used for ground state DMRG.
2007-01-01
In the present work, we study a multi-point boundary-value problem for an ordinary differential equation with matrix coefficients containing a spectral parameter in the boundary conditions. Assuming some regularity conditions, we show that the characteristic determinant has an infinite number of zeros, and specify their asymptotic behavior. Using the asymptotic behavior of Green matrix on contours expending at infinity, we establish the series expansion formula of sufficiently smooth function...
Second level semi-degenerate fields in W3 Toda theory: matrix element and differential equation
Belavin, Vladimir; Estienne, Benoit; Santachiara, Raoul
2016-01-01
In a recent study we considered W3 Toda 4-point functions that involve matrix elements of a primary field with the highest-weight in the adjoint representation of sl3. We generalize this result by considering a semi-degenerate primary field, which has one null vector at level two. We obtain a sixth-order Fuchsian differential equation for the conformal blocks. We discuss the presence of multiplicities, the matrix elements and the fusion rules.
Solutions of random-phase approximation equation for positive-semidefinite stability matrix
Nakada, H
2016-01-01
It is mathematically proven that, if the stability matrix $\\mathsf{S}$ is positive-semidefinite, solutions of the random-phase approximation (RPA) equation are all physical or belong to Nambu-Goldstone (NG) modes, and the NG-mode solutions may form Jordan blocks of $\\mathsf{N\\,S}$ ($\\mathsf{N}$ is the norm matrix) but their dimension is not more than two. This guarantees that the NG modes in the RPA can be separated out via canonically conjugate variables.
OPTIMAL APPROXIMATE SOLUTION OF THE MATRIX EQUATION AXB=C OVER SYMMETRIC MATRICES
Anping Liao; Yuan Lei
2007-01-01
Let SE denote the least-squares symmetric solution set of the matrix equation AXB=C,where A,B and C are given matrices of suitable size.To find the optimal approximate solution in the set SE to a given matrix,we give a new feasible method based on the projection theorem,the generalized SVD and the canonical correction decomposition.
On Some Extended Block Krylov Based Methods for Large Scale Nonsymmetric Stein Matrix Equations
Abdeslem Hafid Bentbib
2017-03-01
Full Text Available In the present paper, we consider the large scale Stein matrix equation with a low-rank constant term A X B − X + E F T = 0 . These matrix equations appear in many applications in discrete-time control problems, filtering and image restoration and others. The proposed methods are based on projection onto the extended block Krylov subspace with a Galerkin approach (GA or with the minimization of the norm of the residual. We give some results on the residual and error norms and report some numerical experiments.
Distribution of local density of states in superstatistical random matrix theory
Abul-Magd, A.Y. [Department of Mathematics, Faculty of Science, Zagazig University, Zagazig (Egypt)]. E-mail: a_y_abul_magd@hotmail.com
2007-07-02
We expose an interesting connection between the distribution of local spectral density of states arising in the theory of disordered systems and the notion of superstatistics introduced by Beck and Cohen and recently incorporated in random matrix theory. The latter represents the matrix-element joint probability density function as an average of the corresponding quantity in the standard random-matrix theory over a distribution of level densities. We show that this distribution is in reasonable agreement with the numerical calculation for a disordered wire, which suggests to use the results of theory of disordered conductors in estimating the parameter distribution of the superstatistical random-matrix ensemble.
Matrix Riccati equation formulation for radiative transfer in a plane-parallel geometry
Chang, Hung-Wen; Wu, Tso-Lun
1997-01-01
In this paper, we formulate the radiative transfer problem as an initial value problem via a pair of nonlinear matrix differential equations (matrix Riccati equations or MREs) which describe the reflection ( R) and transmission ( T) matrices of the specific intensities in a plane-parallel geometry. One first computes R and T matrices of some small but finite layer thickness (equivalent optical thickness 0959-7174/7/1/009/img1) and then repetitively applies the doubling method to the reflection and transmission matrices 0959-7174/7/1/009/img2 and 0959-7174/7/1/009/img3 until reaching the desired layer thickness. The initial matrices 0959-7174/7/1/009/img4 and 0959-7174/7/1/009/img5 can be computed quite accurately by either of the following methods: multiple-order, multiple-scattering approximation, iterative method or fourth-order Runge - Kutta techniques. In addition, the reflection coefficient matrix of a semi-infinite medium satisfies an algebraic matrix equation which can be solved repetitively by a matrix method. MREs offer an alternative way of solving plane-parallel radiative transport problems. This method requires only elementary matrix operations (addition, multiplication and inversion). For vector and/or beam-wave radiative transfer problems, large matrices are required to describe the physics adequately, and the MRE method provides a significant reduction in computer memory and computation time.
Krishnaswami, G S
2006-01-01
Large-N multi-matrix loop equations are formulated as quadratic difference equations in concatenation of gluon correlations. Though non-linear, they involve highest rank correlations linearly. They are underdetermined in many cases. Additional linear equations for gluon correlations, associated to symmetries of action and measure are found. Loop equations aren't differential equations as they involve left annihilation, which doesn't satisfy the Leibnitz rule with concatenation. But left annihilation is a derivation of the commutative shuffle product. Moreover shuffle and concatenation combine to define a bialgebra. Motivated by deformation quantization, we expand concatenation around shuffle in powers of q, whose physical value is 1. At zeroth order the loop equations become quadratic PDEs in the shuffle algebra. If the variation of the action is linear in iterated commutators of left annihilations, these quadratic PDEs linearize by passage to shuffle reciprocal of correlations. Remarkably, this is true for r...
An Ultradiscrete Matrix Version of the Fourth PainlevÃƒÂ© Equation
Chris M. Field
2007-06-01
Full Text Available This paper is concerned with the matrix generalization of ultradiscrete systems. Specifically, we establish a matrix generalization of the ultradiscrete fourth PainlevÃƒÂ© equation (ud-PIV. Well-defined multicomponent systems that permit ultradiscretization are obtained using an approach that relies on a group defined by constraints imposed by the requirement of a consistent evolution of the systems. The ultradiscrete limit of these systems yields coupled multicomponent ultradiscrete systems that generalize ud-PIV. The dynamics, irreducibility, and integrability of the matrix-valued ultradiscrete systems are studied.
An Ultradiscrete Matrix Version of the Fourth Painlevé Equation
Field ChrisM
2007-01-01
Full Text Available This paper is concerned with the matrix generalization of ultradiscrete systems. Specifically, we establish a matrix generalization of the ultradiscrete fourth Painlevé equation (ud- . Well-defined multicomponent systems that permit ultradiscretization are obtained using an approach that relies on a group defined by constraints imposed by the requirement of a consistent evolution of the systems. The ultradiscrete limit of these systems yields coupled multicomponent ultradiscrete systems that generalize ud- . The dynamics, irreducibility, and integrability of the matrix-valued ultradiscrete systems are studied.
On the Parametric Solution to the Second-Order Sylvester Matrix Equation EVF2−AVF−CV=BW
Wang Guo-Sheng
2007-01-01
Full Text Available This paper considers the solution to a class of the second-order Sylvester matrix equation EVF2−AVF−CV=BW. Under the controllability of the matrix triple (E,A,B, a complete, general, and explicit parametric solution to the second-order Sylvester matrix equation, with the matrix F in a diagonal form, is proposed. The results provide great convenience to the analysis of the solution to the second-order Sylvester matrix equation, and can perform important functions in many analysis and design problems in control systems theory. As a demonstration, an illustrative example is given to show the effectiveness of the proposed solution.
Least Squares Based Iterative Algorithm for the Coupled Sylvester Matrix Equations
Hongcai Yin
2014-01-01
Full Text Available By analyzing the eigenvalues of the related matrices, the convergence analysis of the least squares based iteration is given for solving the coupled Sylvester equations AX+YB=C and DX+YE=F in this paper. The analysis shows that the optimal convergence factor of this iterative algorithm is 1. In addition, the proposed iterative algorithm can solve the generalized Sylvester equation AXB+CXD=F. The analysis demonstrates that if the matrix equation has a unique solution then the least squares based iterative solution converges to the exact solution for any initial values. A numerical example illustrates the effectiveness of the proposed algorithm.
Higher-order linear matrix descriptor differential equations of Apostol-Kolodner type
2009-02-01
Full Text Available In this article, we study a class of linear rectangular matrix descriptor differential equations of higher-order whose coefficients are square constant matrices. Using the Weierstrass canonical form, the analytical formulas for the solution of this general class is analytically derived, for consistent and non-consistent initial conditions.
Matrix Bounds for the Solution of the Continuous Algebraic Riccati Equation
Juan Zhang
2010-01-01
Full Text Available We propose new upper and lower matrix bounds for the solution of the continuous algebraic Riccati equation (CARE. In certain cases, these lower bounds improve and extend the previous results. Finally, we give a corresponding numerical example to illustrate the effectiveness of our results.
Linearization of a Matrix Riccati Equation Associated to an Optimal Control Problem
Foued Zitouni
2014-01-01
Full Text Available The matrix Riccati equation that must be solved to obtain the solution to stochastic optimal control problems known as LQG homing is linearized for a class of processes. The results generalize a theorem proved by Whittle and the one-dimensional case already considered by the authors. A particular two-dimensional problem is solved explicitly.
Lyapunov Functions and Solutions of the Lyapunov Matrix Equation for Marginally Stable Systems
Kliem, Wolfhard; Pommer, Christian
2000-01-01
of the Lyapunov matrix equation and characterize the set of matrices $(B, C)$ which guarantees marginal stability. The theory is applied to gyroscopic systems, to indefinite damped systems, and to circulatory systems, showing how to choose certain parameter matrices to get sufficient conditions for marginal...
Matrix Solution of Coupled Differential Equations and Looped Car Following Models
McCartney, Mark
2008-01-01
A simple mathematical model for the behaviour of how vehicles follow each other along a looped stretch of road is described. The resulting coupled first order differential equations are solved using appropriate matrix techniques and the physical significance of the model is discussed. A number possible classroom exercises are suggested to help…
Least-Squares Mirrorsymmetric Solution for Matrix Equations (AX=B, XC=D)
Fanliang Li; Xiyan Hu; Lei Zhang
2006-01-01
In this paper, least-squares mirrorsymmetric solution for matrix equations (AX =B, XC=D) and its optimal approximation is considered. With special expression of mirrorsymmetric matrices, a general representation of solution for the least-squares problem is obtained. In addition, the optimal approximate solution and some algorithms to obtain the optimal approximation are provided.
A System of Four Matrix Equations over von Neumann Regular Rings and Its Applications
Qing Wen WANG
2005-01-01
We consider the system of four linear matrix equations A1X = C1, XB2 = C2, A3XB3 = C3 and A4XB4 = C4 over(R) , an arbitrary yon Neumann regular ring with identity. A necessary and sufficient condition for the existence and the expression of the general solution to the system are derived. As applications, necessary and sufficient conditions are given for the system of matrix equations A1X = C1 and A3X = C3 to have a bisymmetric solution, the system of matrix equations A1X = C1and A3XB3 = C3 to have a perselfconjugate solution over(R) with an involution and char ≠(R)2,respectively. The representations of such solutions are also presented. Moreover, some auxiliary results on other systems over(R)are obtained. The previous known results on some systems of matrix equations are special cases of the new results.
Linear System of Equations, Matrix Inversion, and Linear Programming Using MS Excel
El-Gebeily, M.; Yushau, B.
2008-01-01
In this note, we demonstrate with illustrations two different ways that MS Excel can be used to solve Linear Systems of Equation, Linear Programming Problems, and Matrix Inversion Problems. The advantage of using MS Excel is its availability and transparency (the user is responsible for most of the details of how a problem is solved). Further, we…
Solving the Interval Riccati differential equation by Wavelet operational matrix method
N. Ahangari Ghadimi
2016-03-01
Full Text Available Riccati differential equation is an important equation, in many fields of engineering and applied sciences, so recently lots of methods have been proposed to solve this equation. Haar Wavelet operational matrix,is one of the effective methods to solve this equation, that is very simple and easy, compared to other orders. In this paper, we want to solve the nonlinear riccati differential equation in interval initial condition. first we simplify it by using the block pulse function to expand the Haar wavelet one. we have three cases for each interval, but now it can be solved for positive interval Haar coefficients. The results reveal that the proposed method is very effective and simple.
Solutions to the generalized Sylvester matrix equations by a singular value decomposition
无
2007-01-01
In this paper,solutions to the generalized Sylvester matrix equations AX-XF=BY and MXN-X=TY with A,M∈Rn×n,B,T∈Rn×n,F,N∈Rp×p and the matrices N,F being in companion form,are established by a singular value decomposition of a matrix with dimensions n×(n+pr).The algorithm proposed in this paper for the euqation AX-XF=BY does not require the controllability of matrix pair(A,B)andthe restriction that A,F do not have common eigenvalues.Since singular value decomposition is adopted,the algorithm is numerically stable and may provide great convenience to the computation of the solution to these equations,and can perform important functions in many design problems in control systems theory.
Precise integration method without inverse matrix calculation for structural dynamic equations
Wang Mengfu; F. T. K. Au
2007-01-01
The precise integration method proposed for linear time-invariant homogeneous dynamic systems can provide accurate numerical results that approach an exact solution at integration points. However, difficulties arise when the algorithm is used for non-homogeneous dynamic systems due to the inverse matrix calculation required. In this paper, the structural dynamic equalibrium equations are converted into a special form, the inverse matrix calculation is replaced by the Crout decomposition method to solve the dynamic equilibrium equations, and the precise integration method without the inverse matrix calculation is obtained. The new algorithm enhances the present precise integration method by improving both the computational accuracy and efficiency. Two numerical examples are given to demonstrate the validity and efficiency of the proposed algorithm.
A Matrix Approach to Numerical Solution of the DGLAP Evolution Equations
Ratcliffe, P G
2001-01-01
A matrix-based approach to numerical integration of the DGLAP evolution equations is presented. The method arises naturally on discretisation of the Bjorken x variable, a necessary procedure for numerical integration. Owing to peculiar properties of the matrices involved, the resulting equations take on a particularly simple form and may be solved in closed analytical form in the variable t=ln(alpha_0/alpha). Such an approach affords parametrisation via data x bins, rather than fixed functional forms. Thus, with the aid of the full correlation matrix, appraisal of the behaviour in different x regions is rendered more transparent and free of pollution from unphysical cross-correlations inherent to functional parametrisations. Computationally, the entire programme results in greater speed and stability; the matrix representation developed is extremely compact. Moreover, since the parameter dependence is linear, fitting is very stable and may be performed analytically in a single pass over the data values.
Rusanov, Anatoly I
2004-07-22
A novel theory of an equation of state based on excluded volume and formulated in two preceding papers for gases and gaseous mixtures is extended to the entire density range by considering higher (beginning from the third) approximations of the theory. The algorithm of constructing higher approximations is elaborated. Equations of state are deduced using the requirement of maximum simplicity and contain a single free parameter to be chosen by reason of convenience or simplicity or to be used as a fitting parameter with respect to the computer simulation database. In this way, precise equations of state are derived for the hard-sphere fluid in the entire density range. On the side, the theory reproduces most known earlier equations of state for hard spheres and determines their place in the hierarchy of approximations. Equations of state for van der Waals fluids are also presented, and their critical parameters are estimated.
A Globally Convergent Matrix-Free Method for Constrained Equations and Its Linear Convergence Rate
Min Sun
2014-01-01
Full Text Available A matrix-free method for constrained equations is proposed, which is a combination of the well-known PRP (Polak-Ribière-Polyak conjugate gradient method and the famous hyperplane projection method. The new method is not only derivative-free, but also completely matrix-free, and consequently, it can be applied to solve large-scale constrained equations. We obtain global convergence of the new method without any differentiability requirement on the constrained equations. Compared with the existing gradient methods for solving such problem, the new method possesses linear convergence rate under standard conditions, and a relax factor γ is attached in the update step to accelerate convergence. Preliminary numerical results show that it is promising in practice.
Multivariate and matrix-variate analogues of Maxwell-Boltzmann and Raleigh densities
Mathai, A. M.; Princy, T.
2017-02-01
The Maxwell-Boltzmann and Raleigh densities are basic densities in many problems in Physics. A multivariate analogue and a rectangular matrix-variate analogue of these densities are explored in this article. The results may become useful in extending the usual theories, where these densities for the real scalar variable case occur, to multivariate and matrix variable situations. Various properties are studied and connection to the volumes of parallelotopes determined by p linearly independent random points in Euclidean n-space, n ≥ p, is also established. Structural decompositions of these random determinants and pathway extensions of Maxwell-Boltzmann and Raleigh densities are also considered.
Buecking, Norbert [Institut fuer Theoretische Physik, Technische Universitaet Berlin (Germany); Fritz-Haber-Institut der MPG, Berlin (Germany); Kratzer, Peter [Fachbereich Physik, Duisburg (Germany); Scheffler, Matthias [Fritz-Haber-Institut der MPG, Berlin (Germany); Knorr, Andreas [Institut fuer Theoretische Physik, Technische Universitaet Berlin (Germany)
2008-07-01
A theoretical two-step approach to investigate the optical excitation and subsequent phonon-assisted relaxation dynamics at semiconductor surfaces is presented and applied to the Si(001)2 x 1-surface: In the first step, the electronic band structure and the Kohn-Sham wave functions are calculated by density-functional-theory (DFT) within the LDA. In the second step, dynamical equations are derived from density-matrix theory (DMT), whereby an optical field is considered via A.p-coupling and phonon induced relaxation by a deformation potential coupling term. Into these equations, the numerical results of the DFT calculation (Kohn-Sham eigenvalues and wave functions) enter as coupling matrix elements. By numerically solving the dynamical equations, the time-resolved population of the excited states can be evaluated. The results for the Si(001) surface correspond to the findings of recent experiments, in particular a short (intra-surface-band scattering) and a long (bulk-surface band scattering) timescale are dominating the relaxation process. The value of the experimental short timescale is reproduced by our calculations, whereas the long timescale cannot be accurately described by our theory.
Giesbertz, Klaas J H; Baerends, Evert Jan
2013-01-01
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [Phys. Rev. Lett. 105, 013002 (2010), J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit ($\\omega\\to0$), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H$_2$ and compare the performance of two different two-electron functionals: the phase-including L\\"owdin-Shull functional and the density matrix form of the L\\"owdin-Shull functional.
Paul W Ayers; Mel Levy
2005-09-01
Using the constrained search and Legendre-transform formalisms, one can derive ``generalized” density-functional theories, in which the fundamental variable is either the electron pair density or the second-order reduced density matrix. In both approaches, the -representability problem is solved by the functional, and the variational principle is with respect to all pair densities (density matrices) that are nonnegative and appropriately normalized. The Legendre-transform formulation provides a lower bound on the constrained-search functional. Noting that experience in density-functional and density-matrix theories suggests that it is easier to approximate functionals than it is to approximate the set of -representable densities sheds some light on the significance of this work.
Giesbertz, K J H; Pernal, K; Gritsenko, O V; Baerends, E J
2009-03-21
Time-dependent density functional theory in its current adiabatic implementations exhibits three striking failures: (a) Totally wrong behavior of the excited state surface along a bond-breaking coordinate, (b) lack of doubly excited configurations, affecting again excited state surfaces, and (c) much too low charge transfer excitation energies. We address these problems with time-dependent density matrix functional theory (TDDMFT). For two-electron systems the exact exchange-correlation functional is known in DMFT, hence exact response equations can be formulated. This affords a study of the performance of TDDMFT in the TDDFT failure cases mentioned (which are all strikingly exhibited by prototype two-electron systems such as dissociating H(2) and HeH(+)). At the same time, adiabatic approximations, which will eventually be necessary, can be tested without being obscured by approximations in the functional. We find the following: (a) In the fully nonadiabatic (omega-dependent, exact) formulation of linear response TDDMFT, it can be shown that linear response (LR)-TDDMFT is able to provide exact excitation energies, in particular, the first order (linear response) formulation does not prohibit the correct representation of doubly excited states; (b) within previously formulated simple adiabatic approximations the bonding-to-antibonding excited state surface as well as charge transfer excitations are described without problems, but not the double excitations; (c) an adiabatic approximation is formulated in which also the double excitations are fully accounted for.
Kisel, V V; Red'kov, V M; Tokarevskaya, N G
2009-01-01
The Riemann -- Silberstein -- Majorana -- Oppenheimer approach to the Maxwell electrodynamics in vacuum is investigated within the matrix formalism. The matrix form of electrodynamics includes three real 4 \\times 4 matrices. Within the squaring procedure we construct four formal solutions of the Maxwell equations on the base of scalar Klein -- Fock -- Gordon solutions. The problem of separating physical electromagnetic waves in the linear space \\lambda_{0}\\Psi^{0}+\\lambda_{1}\\Psi^{1}+\\lambda_{2}\\Psi^{2}+ lambda_{3}\\Psi^{3} is investigated, several particular cases, plane waves and cylindrical waves, are considered in detail.
Mohamed Denche
2007-01-01
Full Text Available In the present work, we study a multi-point boundary-value problem for an ordinary differential equation with matrix coefficients containing a spectral parameter in the boundary conditions. Assuming some regularity conditions, we show that the characteristic determinant has an infinite number of zeros, and specify their asymptotic behavior. Using the asymptotic behavior of Green matrix on contours expending at infinity, we establish the series expansion formula of sufficiently smooth functions in terms of residuals solutions to the given problem. This formula actually gives the completeness of root functions as well as the possibility of calculating the coefficients of the series.
Quantum Yang-Baxter equation and constant R-matrix over Grassmann algebra
无
2005-01-01
Constant solutions to Yang-Baxter equation are investigated over Grassmann algebra for the case of 6-vertex R-matrix.The general classification of all possible solutions over Grassmann algebra and particular cases with 2,3,4 generators are studied.As distinct from the standard case, when R-matrix over number field can have a maximum 5 nonvanishing elements, we obtain over Grassmann algebra a set of new full 6-vertex solutions. The solutions leading to regular R-matrices which appear in weak Hopf algebras are considered.
Ecological edge effects are sensitive to landscape context. In particular, edge effects can be altered by matrix type and by the presence of other nearby edges. We experimentally altered patch configurations in an African savanna to determine how edge density and matrix type influence edge effect de...
FAN Hong-Yi; LI Chao
2004-01-01
We extend the approach of solving master equations for density matrices by projecting it onto the thermal entangled state representation (Hong-Yi Fan and Jun-Hua Chen, J. Phys. A35 (2002) 6873) to two-mode case. In this approach the two-photon master equations can be directly and conveniently converted into c-number partial differential equations. As an example, we solve the typical master equation for two-photon process in some limiting cases.
On relativistically invariant method of constructing one- and two-parton density matrix
Shchelkachev, A V
2001-01-01
Hadron is considered as a system of one or two partons and a nucleus that contains many partons, but is described as a parton with variable mass. By integration over this mass the relativistically invariant density matrix is constructed. Using this method one can obtained simple relationships between the density matrix elements and to check or give a better interpretation of the hypotheses proposed by the parton models of various authors
Long, G L; Jin, J Q; Sun, Y; Long, Gui-Lu; Zhou, Yi-Fan; Jin, Jia-Qi; Sun, Yang
2004-01-01
We show that differently constructed ensembles having the same density matrix may be physically distinguished by observing fluctuations of some observables. An explicit expression for fluctuations of an observable in an ensemble is given. This result challenges Peres's fundamental postulate and seems to be contrary to the widely-spread belief that ensembles with the same density matrix are physically identical. This leads us to suggest that the current liquid NMR quantum computing is truly quantum-mechanical in nature.
Solving Matrix Equations on Multi-Core and Many-Core Architectures
Peter Benner
2013-11-01
Full Text Available We address the numerical solution of Lyapunov, algebraic and differential Riccati equations, via the matrix sign function, on platforms equipped with general-purpose multicore processors and, optionally, one or more graphics processing units (GPUs. In particular, we review the solvers for these equations, as well as the underlying methods, analyze their concurrency and scalability and provide details on their parallel implementation. Our experimental results show that this class of hardware provides sufficient computational power to tackle large-scale problems, which only a few years ago would have required a cluster of computers.
Feng, Sheng-Ya
2011-01-01
In this paper, we study a class of second order differential operators with quadratic potentials $L$ and its principal part $L_{S}$. Thanks to Hamiltonian formalism and a multiplier technique, we first obtain heat kernel of $L_{S}$, then we, by use of the action function and volume element, solve a matrix Riccati equations and a scalar differential equation which leads us to the heat kernel of $L$ via a probabilistic ansatz. As application, we finally recover and generalise several classical results on celebrated operators.
Fujii, Kazuyuki
2008-01-01
In this paper we treat the time evolution of unitary elements in the N level system and consider the reduced dynamics from the unitary group U(N) to flag manifolds of the second type (in our terminology). Then we derive a set of differential equations of matrix Riccati types interacting with one another and present an important problem on a nonlinear superposition formula that the Riccati equation satisfies. Our result is a natural generalization of the paper {\\bf Chaturvedi et al} (arXiv : 0706.0964 [quant-ph]).
Zhang, Ting; Fang, Daoyuan
2008-03-01
In this paper, we study the free boundary problem for 1D compressible Navier-Stokes equations with density-dependent viscosity. We focus on the case where the viscosity coefficient vanishes on vacuum. We prove the global existence and uniqueness for discontinuous solutions to the Navier-Stokes equations when the initial density is a bounded variation function, and give a decay result for the density as t-->+[infinity].
Moyal's Characteristic Function, the Density Matrix and von Neumann's Idempotent
Hiley, Basil J.
2014-01-01
In the Wigner-Moyal approach to quantum mechanics, we show that Moyal's starting point, the characteristic function $M(\\tau,\\theta)=\\int \\psi^{*}(x)e^{i(\\tau {\\hat p}+\\theta{\\hat x})}\\psi(x)dx$, is essentially the primitive idempotent used by von Neumann in his classic paper "Die Eindeutigkeit der Schr\\"odingerschen Operatoren". This paper provides the original proof of the Stone-von Neumann equation. Thus the mathematical structure Moyal develops is simply a re-expression of what is at the h...
A matrix approach for partial differential equations with Riesz space fractional derivatives
Popolizio, M.
2013-09-01
Fractional partial differential equations are emerging in many scientific fields and their numerical solution is becoming a fundamental topic. In this paper we consider the Riesz fractional derivative operator and its discretization by fractional centered differences. The resulting matrix is studied, with an interesting result on a connection between the decay behavior of its entries and the short memory principle from fractional calculus. The Shift-and-Invert method is then applied to approximate the solution of the partial differential equation as the action of the matrix exponential on a suitable vector which mimics the given initial conditions. The numerical results confirm the good approximation quality and encourage the use of the proposed approach.
Yu Liu
2009-01-01
Full Text Available By using diagonalizable matrix decomposition and majorization inequalities, we propose new trace bounds for the product of two real square matrices in which one is diagonalizable. These bounds improve and extend the previous results. Furthermore, we give some trace bounds for the solution of the algebraic Riccati equations, which improve some of the previous results under certain conditions. Finally, numerical examples have illustrated that our results are effective and superior.
Ayşe Betül Koç
2014-01-01
Full Text Available A pseudospectral method based on the Fibonacci operational matrix is proposed to solve generalized pantograph equations with linear functional arguments. By using this method, approximate solutions of the problems are easily obtained in form of the truncated Fibonacci series. Some illustrative examples are given to verify the efficiency and effectiveness of the proposed method. Then, the numerical results are compared with other methods.
Cheng, Wei; Xu, Fang; Li, Hua; Wang, Gang
2014-04-01
Given the density matrix of a bipartite quantum state, could we decide whether it is separable, free entangled, or PPT entangled? Here, we give a negative answer to this question by providing a lot of concrete examples of density matrices, some of which are well known. We find that both separability and distillability are dependent on the decomposition of the density matrix. To be more specific, we show that if a given matrix is considered as the density operators of different composite systems, their entanglement properties might be different. In the case of density matrices, we can look them as both and bipartite quantum states and show that their entanglement properties (i.e., separable, free entangled, or PPT entangled) are completely irrelevant to each other.
Anderson, D. V.; Koniges, A. E.; Shumaker, D. E.
1988-11-01
Many physical problems require the solution of coupled partial differential equations on two-dimensional domains. When the time scales of interest dictate an implicit discretization of the equations a rather complicated global matrix system needs solution. The exact form of the matrix depends on the choice of spatial grids and on the finite element or finite difference approximations employed. CPDES2 allows each spatial operator to have 5 or 9 point stencils and allows for general couplings between all of the component PDE's and it automatically generates the matrix structures needed to perform the algorithm. The resulting sparse matrix equation is solved by either the preconditioned conjugate gradient (CG) method or by the preconditioned biconjugate gradient (BCG) algorithm. An arbitrary number of component equations are permitted only limited by available memory. In the sub-band representation used, we generate an algorithm that is written compactly in terms of indirect indices which is vectorizable on some of the newer scientific computers.
Dyson-Schwinger Equation Density, Temperature and Continuum Strong QCD
Roberts, C D
2000-01-01
Continuum strong QCD is the application of models and continuum quantum field theory to the study of phenomena in hadronic physics, which includes; e.g., the spectrum of QCD bound states and their interactions; and the transition to, and properties of, a quark gluon plasma. We provide a contemporary perspective, couched primarily in terms of the Dyson-Schwinger equations but also making comparisons with other approaches and models. Our discourse provides a practitioners' guide to features of the Dyson-Schwinger equations [such as confinement and dynamical chiral symmetry breaking] and canvasses phenomenological applications to light meson and baryon properties in cold, sparse QCD. These provide the foundation for an extension to hot, dense QCD, which is probed via the introduction of the intensive thermodynamic variables: chemical potential and temperature. We describe order parameters whose evolution signals deconfinement and chiral symmetry restoration, and chronicle their use in demarcating the quark gluon...
Simple Derivation of the Lindblad Equation
Pearle, Philip
2012-01-01
The Lindblad equation is an evolution equation for the density matrix in quantum theory. It is the general linear, Markovian, form which ensures that the density matrix is Hermitian, trace 1, positive and completely positive. Some elementary examples of the Lindblad equation are given. The derivation of the Lindblad equation presented here is…
Alpha particle spectroscopy for CR-39 detector utilizing matrix of energy equations
Awad, E.M. [Department of General Sciences, Yanbu Industrial College, PO Box 30436, Madinat Yanbu Al-Sinaiya (Saudi Arabia); Physics Department, Faculty of Science, Menofia University, Shebin El-Koom (Egypt)], E-mail: ayawad@yahoo.com; Soliman, A.A. [Department of Mathematics, Faculty of Education (AL-Arish), Suez Canal University, AL-Arish 45111 (Egypt); Department of Mathematics, Teacher' s College (Bisha), King Khalid University, Bisha, PO Box 551 (Saudi Arabia)], E-mail: asoliman_99@yahoo.com; Rammah, Y.S. [Physics Department, Faculty of Science, Menofia University, Shebin El-Koom (Egypt)
2007-10-01
A method for determining alpha-particle energy using CR-39 detector by utilizing matrix of energy equation was described. The matrix was composed from two axes; the track minor axis (m) and diameter of etched out track end (d) axis of some selected elliptical tracks. The energy E in (m,d) coordinate was approximated by matrix of energy equations given by: E{sub k}={sigma}{sub i,j=0}{sup 2}a{sub ij}d{sub k}{sup i}m{sub k}{sup j}, which was identified using two different approaches. First, i and j were treated as power exponents for d and m. The adjusting parameters values a{sub ij} were obtained and the energy of a given track was deduced directly from it. Second, i and j were treated as indices of some chosen tracks that were fitted to obtain iso-energy curves that were superimposed on m-d scatter plot as calibration curves. The energy between any two successive iso-energy curves in this case was assumed varied linearly with d for a given m. The energy matrix in both cases was solved numerically. Results of the two approaches were compared.
Todoroki, Akira; Omagari, Kazuomi
Carbon Fiber Reinforced Plastic (CFRP) laminates are adopted for fuel tank structures of next generation space rockets or automobiles. Matrix cracks may cause fuel leak or trigger fatigue damage. A monitoring system of the matrix crack density is required. The authors have developed an electrical resistance change method for the monitoring of delamination cracks in CFRP laminates. Reinforcement fibers are used as a self-sensing system. In the present study, the electric potential method is adopted for matrix crack density monitoring. Finite element analysis (FEA) was performed to investigate the possibility of monitoring matrix crack density using multiple electrodes mounted on a single surface of a specimen. The FEA reveals the matrix crack density increases electrical resistance for a target segment between electrodes. Experimental confirmation was also performed using cross-ply laminates. Eight electrodes were mounted on a single surface of a specimen using silver paste after polishing of the specimen surface with sandpaper. The two outermost electrodes applied electrical current, and the inner electrodes measured electric voltage changes. The slope of electrical resistance during reloading is revealed to be an appropriate index for the detection of matrix crack density.
Matrix approach to discrete fractional calculus II: Partial fractional differential equations
Podlubny, Igor; Chechkin, Aleksei; Skovranek, Tomas; Chen, YangQuan; Vinagre Jara, Blas M.
2009-05-01
A new method that enables easy and convenient discretization of partial differential equations with derivatives of arbitrary real order (so-called fractional derivatives) and delays is presented and illustrated on numerical solution of various types of fractional diffusion equation. The suggested method is the development of Podlubny's matrix approach [I. Podlubny, Matrix approach to discrete fractional calculus, Fractional Calculus and Applied Analysis 3 (4) (2000) 359-386]. Four examples of numerical solution of fractional diffusion equation with various combinations of time-/space-fractional derivatives (integer/integer, fractional/integer, integer/fractional, and fractional/fractional) with respect to time and to the spatial variable are provided in order to illustrate how simple and general is the suggested approach. The fifth example illustrates that the method can be equally simply used for fractional differential equations with delays. A set of MATLAB routines for the implementation of the method as well as sample code used to solve the examples have been developed.
Robust linear equation dwell time model compatible with large scale discrete surface error matrix.
Dong, Zhichao; Cheng, Haobo; Tam, Hon-Yuen
2015-04-01
The linear equation dwell time model can translate the 2D convolution process of material removal during subaperture polishing into a more intuitional expression, and may provide relatively fast and reliable results. However, the accurate solution of this ill-posed equation is not so easy, and its practicability for a large scale surface error matrix is still limited. This study first solves this ill-posed equation by Tikhonov regularization and the least square QR decomposition (LSQR) method, and automatically determines an optional interval and a typical value for the damped factor of regularization, which are dependent on the peak removal rate of tool influence functions. Then, a constrained LSQR method is presented to increase the robustness of the damped factor, which can provide more consistent dwell time maps than traditional LSQR. Finally, a matrix segmentation and stitching method is used to cope with large scale surface error matrices. Using these proposed methods, the linear equation model becomes more reliable and efficient in practical engineering.
Hedegård, Erik Donovan, E-mail: erik.hedegard@phys.chem.ethz.ch; Knecht, Stefan; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch [Laboratorium für Physikalische Chemie, ETH Zürich, Vladimir-Prelog-Weg 2, CH-8093 Zürich (Switzerland); Kielberg, Jesper Skau; Jensen, Hans Jørgen Aagaard, E-mail: hjj@sdu.dk [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, Odense (Denmark)
2015-06-14
We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.
Hedegård, Erik D.; Knecht, Stefan; Kielberg, Jesper Skau
2015-01-01
We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electroncorrelation...
Hedegård, Erik Donovan; Kielberg, Jesper Skau; Jensen, Hans Jørgen Aagaard; Reiher, Markus
2015-01-01
We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.
The Spin Density Matrix II: Application to a system of two quantum dots
Kunikeev, Sharif D
2007-01-01
This work is a sequel to our work "The Spin Density Matrix I: General Theory and Exact Master Equations" (eprint cond-mat/0708.0644). Here we compare pure- and pseudo-spin dynamics using as an example a system of two quantum dots, a pair of localized conduction-band electrons in an n-doped GaAs semiconductor. Pure-spin dynamics is obtained by tracing out the orbital degrees of freedom, whereas pseudo-spin dynamics retains (as is conventional) an implicit coordinate dependence. We show that magnetic field inhomogeneity and spin-orbit interaction result in a non-unitary evolution in pure-spin dynamics, whereas these interactions contribute to the effective pseudo-spin Hamiltonian via terms that are asymmetric in spin permutations, in particular, the Dzyaloshinskii-Moriya (DM) spin-orbit interaction. We numerically investigate the non-unitary effects in the dynamics of the triplet states population, purity, and Lamb energy shift, as a function of interdot distance and magnetic field difference. The spin-orbit in...
Pang Qian-Jun
2007-01-01
Using unitary transformations, this paper obtains the eigenvalues and the common eigenvector of Hamiltonian and a new-defined generalized angular momentum (Lz) for an electron confined in quantum dots under a uniform magnetic field (UMF) and a static electric field (SEF). It finds that the eigenvalue of Lz just stands for the expectation value of a usual angular momentum lz in the eigen-state. It first obtains the matrix density for this system via directly calculating a transfer matrix element of operator exp(-βH) in some representations with the technique of integral within an ordered products (IWOP) of operators, rather than via solving a Bloch equation. Because the quadratic homogeneity of potential energy is broken due to the existence of SEF, the virial theorem in statistical physics is not satisfactory for this system, which is confirmed through the calculation of thermal averages of physical quantities.
Closed-form Solutions to the Matrix Equation AX-EXF=BY with F in Companion Form
Bin Zhou; Guang-Ren Duan
2009-01-01
A closed-form solution to the linear matrix equation AX-EXF=BY with X and Y unknown and matrix F being in a companion form is proposed, and two equivalent forms of this solution are also presented. The results provide great convenience to the computation and analysis of the solutions to this class of equations, and can perform important functions in many analysis and design problems in descriptor system theory. The results proposed here axe parallel to and more general than our early work about the linear matrix equation AX-XF=BY.
An-ping Liao; Yuan Lei; Xi-yan Hu
2007-01-01
An efficient method based on the projection theorem,the generalized singular value decomposition and the canonical correlation decomposition is presented to find the least-squares solution with the minimumnorm for the matrix equation ATXB+BTXTA=D.Analytical solution to the matrix equation is also derived.Furthermore,we apply this result to determine the least-squares symmetric and sub-antisymmetrie solution of the matrix equation CTXC=D with minimum-norm.Finally,some numerical results are reported to support the theories established in this paper.
N=6 super Chern-Simons theory S-matrix and all-loop Bethe ansatz equations
Ahn, Changrim
2008-01-01
We propose the exact S-matrix for the planar limit of the N=6 super Chern-Simons theory recently proposed by Aharony, Bergman, Jafferis, and Maldacena for the AdS_4/CFT_3 correspondence. Assuming SU(2|2) symmetry, factorizability and certain crossing-unitarity relations, we find the S-matrix including the dressing phase. We use this S-matrix to formulate the asymptotic Bethe ansatz. Our result for the Bethe-Yang equations and corresponding Bethe ansatz equations confirms the all-loop Bethe ansatz equations recently conjectured by Gromov and Vieira.
Rasmussen, C.H.; Rawitscher, G.H.
1977-03-01
A scattering matrix function is defined, which obeys a nonlinear (Riccati) matrix differential equation, containing two coupling potential matrices U and W, which are slowly vanishing, and which are mildly oscillatory and rapidly oscillatory, respectively. The scattering matrix is the limiting value of this scattering function. The equation is first transformed to separate the effects of U and W, this transformation yielding separate equations in each. The long range effects of U and W are included in approximations for the scattering matrix, errors are assessed, and a prescription is outlined for the numerical computation of these approximations. In the case where the effect of W is entirely neglected beyond a certain point, the approximation obtained by Alder and Pauli (Nucl. Phys. 128, 193 (1969)) is recovered. An assessment of the error in this approximation is obtained.
Discretizing Transient Current Densities in the Maxwell Equations
Stowell, M L
2008-11-25
We will briefly discuss a technique for applying transient volumetric current sources in full-wave, time-domain electromagnetic simulations which avoids the need for divergence cleaning. The method involves both 'edge-elements' and 'face-elements' in conjunction with a particle-in-cell scheme to track the charge density. Results from a realistic, 6.7 million element, 3D simulation are shown. While the author may have a finite element bias the technique should be applicable to finite difference methods as well.
Besnard, D. (Los Alamos National Lab., NM (United States) CEA Centre d' Etudes de Limeil, 94 - Villeneuve-Saint-Georges (France)); Harlow, F.H.; Rauenzahn, R.M.; Zemach, C. (Los Alamos National Lab., NM (United States))
1992-06-01
This study gives an updated account of our current ability to describe multimaterial compressible turbulent flows by means of a one-point transport model. Evolution equations are developed for a number of second-order correlations of turbulent data, and approximations of the gradient type are applied to additional correlations to close the system of equations. The principal fields of interest are the one- point Reynolds tensor for variable-density flow, the turbulent energy dissipation rate, and correlations for density-velocity and density- density fluctuations. This single-field description of turbulent flows is compared in some detail to two-field flow equations for nonturbulent, highly dispersed flow with separate variables for each field. This comparison suggests means for improved modeling of some correlations not subjected to evolution equations.
Nanofiber density determines endothelial cell behavior on hydrogel matrix
Berti, Fernanda V., E-mail: fernanda@intelab.ufsc.br [Department of Chemical and Food Engineering, Federal University of Santa Catarina, 88040-900 Florianópolis, SC (Brazil); Rambo, Carlos R. [Department of Electrical Engineering, Federal University of Santa Catarina, 88040-900 Florianópolis, SC (Brazil); Dias, Paulo F. [Department of Cell Biology, Embryology and Genetics, Federal University of Santa Catarina, 88040-900 Florianópolis, SC (Brazil); Porto, Luismar M. [Department of Chemical and Food Engineering, Federal University of Santa Catarina, 88040-900 Florianópolis, SC (Brazil)
2013-12-01
When cultured under static conditions, bacterial cellulose pellicles, by the nature of the polymer synthesis that involves molecular oxygen, are characterized by two distinct surface sides. The upper surface is denser in fibers (entangled) than the lower surface that shows greater surface porosity. Human umbilical vein endothelial cells (HUVECs) were used to exploit how the microarchitecture (i.e., surface porosity, fiber network structure, surface topology, and fiber density) of bacterial cellulose pellicle surfaces influence cell–biomaterial interaction and therefore cell behavior. Adhesion, cell ingrowth, proliferation, viability and cell death mechanisms were evaluated on the two pellicle surface sides. Cell behavior, including secondary necrosis, is influenced only by the microarchitecture of the surface, since the biomaterial is extremely pure (constituted of cellulose and water only). Cell–cellulose fiber interaction is the determinant signal in the cell–biomaterial responses, isolated from other frequently present interferences such as protein and other chemical traces usually present in cell culture matrices. Our results suggest that microarchitecture of hydrogel materials might determine the performance of biomedical products, such as bacterial cellulose tissue engineering constructs (BCTECs). - Highlights: • Topography of BC pellicle is relevant to determine endothelial cells' fate. • Cell–biomaterial response is affected by the topography of BC-pellicle surface. • Endothelial cells exhibit different behavior depending on the BC topography. • Apoptosis and necrosis of endothelial cells were affected by the BC topography.
Variational estimation of the drift for stochastic differential equations from the empirical density
Batz, Philipp; Ruttor, Andreas; Opper, Manfred
2016-08-01
We present a method for the nonparametric estimation of the drift function of certain types of stochastic differential equations from the empirical density. It is based on a variational formulation of the Fokker-Planck equation. The minimization of an empirical estimate of the variational functional using kernel based regularization can be performed in closed form. We demonstrate the performance of the method on second order, Langevin-type equations and show how the method can be generalized to other noise models.
Variational estimation of the drift for stochastic differential equations from the empirical density
Batz, Philipp; Opper, Manfred
2016-01-01
We present a method for the nonparametric estimation of the drift function of certain types of stochastic differential equations from the empirical density. It is based on a variational formulation of the Fokker-Planck equation. The minimization of an empirical estimate of the variational functional using kernel based regularization can be performed in closed form. We demonstrate the performance of the method on second order, Langevin-type equations and show how the method can be generalized to other noise models.
P A M Dirac meets M G Krein: matrix orthogonal polynomials and Dirac's equation
Duran, Antonio J [Departamento de Analisis Matematico, Universidad de Sevilla, Apdo (PO BOX) 1160, 41080 Sevilla (Spain); Gruenbaum, F Alberto [Department of Mathematics, University of California, Berkeley, CA 94720 (United States)
2006-04-07
The solution of several instances of the Schroedinger equation (1926) is made possible by using the well-known orthogonal polynomials associated with the names of Hermite, Legendre and Laguerre. A relativistic alternative to this equation was proposed by Dirac (1928) involving differential operators with matrix coefficients. In 1949 Krein developed a theory of matrix-valued orthogonal polynomials without any reference to differential equations. In Duran A J (1997 Matrix inner product having a matrix symmetric second order differential operator Rocky Mt. J. Math. 27 585-600), one of us raised the question of determining instances of these matrix-valued polynomials going along with second order differential operators with matrix coefficients. In Duran A J and Gruenbaum F A (2004 Orthogonal matrix polynomials satisfying second order differential equations Int. Math. Res. Not. 10 461-84), we developed a method to produce such examples and observed that in certain cases there is a connection with the instance of Dirac's equation with a central potential. We observe that the case of the central Coulomb potential discussed in the physics literature in Darwin C G (1928 Proc. R. Soc. A 118 654), Nikiforov A F and Uvarov V B (1988 Special Functions of Mathematical Physics (Basle: Birkhauser) and Rose M E 1961 Relativistic Electron Theory (New York: Wiley)), and its solution, gives rise to a matrix weight function whose orthogonal polynomials solve a second order differential equation. To the best of our knowledge this is the first instance of a connection between the solution of the first order matrix equation of Dirac and the theory of matrix-valued orthogonal polynomials initiated by M G Krein.
Maxwell equation violation by density dependent magnetic fields in neutron stars
Menezes, Débora P
2016-01-01
We show that the widely used density dependent magnetic field prescriptions, necessary to account for the variation of the field intensity from the crust to the core of neutron stars violate one of the Maxwell equations. We estimate how strong the violation is when different equations of state are used and check for which cases the pathological problem can be cured.
Thorvaldsen, Andreas J.; Ruud, Kenneth; Kristensen, Kasper; Jørgensen, Poul; Coriani, Sonia
2008-12-01
A general method is presented for the calculation of molecular properties to arbitrary order at the Kohn-Sham density functional level of theory. The quasienergy and Lagrangian formalisms are combined to derive response functions and their residues by straightforward differentiation of the quasienergy derivative Lagrangian using the elements of the density matrix in the atomic orbital representation as variational parameters. Response functions and response equations are expressed in the atomic orbital basis, allowing recent advances in the field of linear-scaling methodology to be used. Time-dependent and static perturbations are treated on an equal footing, and atomic basis sets that depend on the applied frequency-dependent perturbations may be used, e.g., frequency-dependent London atomic orbitals. The 2n+1 rule may be applied if computationally favorable, but alternative formulations using higher-order perturbed density matrices are also derived. These may be advantageous in order to minimize the number of response equations that needs to be solved, for instance, when one of the perturbations has many components, as is the case for the first-order geometrical derivative of the hyperpolarizability.
Thorvaldsen, Andreas J; Ruud, Kenneth; Kristensen, Kasper; Jørgensen, Poul; Coriani, Sonia
2008-12-07
A general method is presented for the calculation of molecular properties to arbitrary order at the Kohn-Sham density functional level of theory. The quasienergy and Lagrangian formalisms are combined to derive response functions and their residues by straightforward differentiation of the quasienergy derivative Lagrangian using the elements of the density matrix in the atomic orbital representation as variational parameters. Response functions and response equations are expressed in the atomic orbital basis, allowing recent advances in the field of linear-scaling methodology to be used. Time-dependent and static perturbations are treated on an equal footing, and atomic basis sets that depend on the applied frequency-dependent perturbations may be used, e.g., frequency-dependent London atomic orbitals. The 2n+1 rule may be applied if computationally favorable, but alternative formulations using higher-order perturbed density matrices are also derived. These may be advantageous in order to minimize the number of response equations that needs to be solved, for instance, when one of the perturbations has many components, as is the case for the first-order geometrical derivative of the hyperpolarizability.
Liu, C; Liu, J; Yao, Y X; Wu, P; Wang, C Z; Ho, K M
2016-10-11
We recently proposed the correlation matrix renormalization (CMR) theory to treat the electronic correlation effects [Phys. Rev. B 2014, 89, 045131 and Sci. Rep. 2015, 5, 13478] in ground state total energy calculations of molecular systems using the Gutzwiller variational wave function (GWF). By adopting a number of approximations, the computational effort of the CMR can be reduced to a level similar to Hartree-Fock calculations. This paper reports our recent progress in minimizing the error originating from some of these approximations. We introduce a novel sum-rule correction to obtain a more accurate description of the intersite electron correlation effects in total energy calculations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.
OPTICAL DENSITY OF CORTICAL BONE MATRIX IS DIMINISHED IN EXPERIMENTALLY INDUCED OSTEOPOROSIS
Jovan Janić
2016-06-01
Full Text Available Osteoporosis is characterized by low bone mineral density (BMD and abnormalities in bone structural and material properties, with unexplained low trauma fractures. The aim of the present study was to quantify the optical density of cortical bone matrix in rats with experimentally induced osteoporosis by ovariectomy. The experimental group was divided in two equal subgroups, the first sacrificed in the third month after ovariectomy and second sacrificed in the fifth month after ovariectomy. After decalcification, on routinely stained histopathologic sections optical density (OD, standard deviation of OD, mode OD, minimal and maximal OD of cortical bone matrix were estimated. Mean optical density and mode optical density of cortical bone were statistically higher in the control than in the experimental group (p<0.05. Maximal optical density of cortical bone was significantly lower in rats three months after ovariectomy than in other groups. Obtained results indicate that in experimentally induced osteoporosis the optical density of cortical bone matrix is diminished, similarly to low bone mineral density.
A survey on orthogonal matrix polynomials satisfying second order differential equations
Duran, Antonio J.; Grunbaum, F. Alberto
2005-06-01
The subject of orthogonal polynomials cuts across a large piece of mathematics and its applications. Two notable examples are mathematical physics in the 19th and 20th centuries, as well as the theory of spherical functions for symmetric spaces. It is also clear that many areas of mathematics grew out of the consideration of problems like the moment problem that are intimately associated to the study of (scalar valued) orthogonal polynomials.Matrix orthogonality on the real line has been sporadically studied during the last half century since Krein devoted some papers to the subject in 1949, see (AMS Translations, Series 2, vol. 97, Providence, Rhode Island, 1971, pp. 75-143, Dokl. Akad. Nauk SSSR 69(2) (1949) 125). In the last decade this study has been made more systematic with the consequence that many basic results of scalar orthogonality have been extended to the matrix case. The most recent of these results is the discovery of important examples of orthogonal matrix polynomials: many families of orthogonal matrix polynomials have been found that (as the classical families of Hermite, Laguerre and Jacobi in the scalar case) satisfy second order differential equations with coefficients independent of n. The aim of this paper is to give an overview of the techniques that have led to these examples, a small sample of the examples themselves and a small step in the challenging direction of finding applications of these new examples.
Memory,Time and Technique Aspects of Density Matrix Renormalization Group Method
QIN Shao-Jin; LOU Ji-Zhong
2001-01-01
We present the memory size,computational time,and technique aspects of density matrix renormalization group (DMRG) algorithm.We show how to estimate the memory size and computational time before starting a large scale DMRG calculation.We propose an implementation of the Hamiltonian wavefunction multiplication and a wavefunction initialization in DMRG with block matrix data structure.One-dimensional Heisenberg model is used to illustrate our study.``
THE Q-MATRIX LOW-DENSITY PARITY-CHECK CODES
Peng Li; Zhu Guangxi
2006-01-01
This paper presents a matrix permuting approach to the construction of Low-Density Parity-Check (LDPC) code. It investigates the structure of the sparse parity-check matrix defined by Gallager. It is discovered that the problem of constructing the sparse parity-check matrix requires an algorithm that is efficient in search environments and also is able to work with constraint satisfaction problem. The definition of Q-matrix is given, and it is found that the queen algorithm enables to search the Q-matrix. With properly permuting Q-matrix as sub-matrix, the sparse parity-check matrix which satisfied constraint condition is created, and the good regular-LDPC code that is called the Q-matrix LDPC code is generated. The result of this paper is significant not only for designing low complexity encoder, improving performance and reducing complexity of iterative decoding arithmetic, but also for building practical system of encodable and decodable LDPC code.
On tau-functions of Zakharov-Shabat and other matrix hierarchies of integrable equations
Dickey, L A
1995-01-01
Matrix hierarchies are: multi-component KP, general Zakharov-Shabat (ZS) and its special cases, e.g., AKNS. The ZS comprises all integrable systems having a form of zero-curvature equations with rational dependence of matrices on a spectral parameter. The notion of a \\tau-function is introduced here in the most general case along with formulas linking \\tau-functions with wave Baker functions. The method originally invented by Sato et al. for the KP hierarchy is used. This method goes immediately from definitions and does not require any assumption about the character of a solution, being the most general. Applied to the matrix hierarchies, it involves considerable sophistication. The paper is self-contained and does not expect any special prerequisite from a reader.
(Anti-Hermitian Generalized (Anti-Hamiltonian Solution to a System of Matrix Equations
Juan Yu
2014-01-01
Full Text Available We mainly solve three problems. Firstly, by the decomposition of the (anti-Hermitian generalized (anti-Hamiltonian matrices, the necessary and sufficient conditions for the existence of and the expression for the (anti-Hermitian generalized (anti-Hamiltonian solutions to the system of matrix equations AX=B,XC=D are derived, respectively. Secondly, the optimal approximation solution minX∈K∥X^-X∥ is obtained, where K is the (anti-Hermitian generalized (anti-Hamiltonian solution set of the above system and X^ is the given matrix. Thirdly, the least squares (anti-Hermitian generalized (anti-Hamiltonian solutions are considered. In addition, algorithms about computing the least squares (anti-Hermitian generalized (anti-Hamiltonian solution and the corresponding numerical examples are presented.
Parallel Computation of the Jacobian Matrix for Nonlinear Equation Solvers Using MATLAB
Rose, Geoffrey K.; Nguyen, Duc T.; Newman, Brett A.
2017-01-01
Demonstrating speedup for parallel code on a multicore shared memory PC can be challenging in MATLAB due to underlying parallel operations that are often opaque to the user. This can limit potential for improvement of serial code even for the so-called embarrassingly parallel applications. One such application is the computation of the Jacobian matrix inherent to most nonlinear equation solvers. Computation of this matrix represents the primary bottleneck in nonlinear solver speed such that commercial finite element (FE) and multi-body-dynamic (MBD) codes attempt to minimize computations. A timing study using MATLAB's Parallel Computing Toolbox was performed for numerical computation of the Jacobian. Several approaches for implementing parallel code were investigated while only the single program multiple data (spmd) method using composite objects provided positive results. Parallel code speedup is demonstrated but the goal of linear speedup through the addition of processors was not achieved due to PC architecture.
Nonequilibrium density-matrix description of steady-state quantum transport.
Dhar, Abhishek; Saito, Keiji; Hänggi, Peter
2012-01-01
With this work we investigate the stationary nonequilibrium density matrix of current carrying nonequilibrium steady states of in-between quantum systems that are connected to reservoirs. We describe the analytical procedure to obtain the explicit result for the reduced density matrix of quantum transport when the system, the connecting reservoirs, and the system-reservoir interactions are described by quadratic Hamiltonians. Our procedure is detailed for both electronic transport described by the tight-binding Hamiltonian and for phonon transport described by harmonic Hamiltonians. For the special case of weak system-reservoir couplings, a more detailed description of the steady-state density matrix is obtained. Several paradigm transport setups for interelectrode electron transport and low-dimensional phonon heat flux are elucidated.
Analytic, piecewise solution to the Lane-Emden equation for stars with complex density profiles
Miller, Jeff; Bogdanovic, Tamara
2017-01-01
The polytropic models of stars are used for a variety of applications in computational astrophysics. These are typically obtained by numerically solving the Lane-Emden equation for a star in hydrostatic equilibrium under assumption that the pressure and density within the star obey the polytropic equation of state. We present an efficient analytic, piecewise differentiable solution to the Lane-Emden equation which allows “stitching” of different polytropes to represent complex pressure and density profiles. This approach can be used to model stars with distinct properties in their cores and envelopes, such as the evolved red giant and horizontal branch stars.
Constraining the nuclear matter equation of state around twice saturation density
Leifels Y.
2015-01-01
Full Text Available Using data on elliptic flow measured by the FOPI collaboration we extract constraints for the equation of state (EOS of symmetric nuclear matter with the help of the microscopic transport code IQMD. Best agreement between data and calculations is obtained with a ’soft’ equation of state including a momentum dependent interaction. From the model it can be deduced that the characteristic density related to the observed flow signal is around twice saturation density and that both compression within the fireball and the presence of the surrounding spectator matter is necessary for the development of the signal and its sensitivity to the nuclear equation of state.
XUE Yun-feng; WANG Yu-jia; YANG Jie
2009-01-01
A new algorithm for linear instantaneous independent component analysis is proposed based on max-imizing the log-likelihood contrast function which can be changed into a gradient equation. An iterative method is introduced to solve this equation efficiently. The unknown probability density functions as well as their first and second derivatives in the gradient equation are estimated by kernel density method. Computer simulations on artificially generated signals and gray scale natural scene images confirm the efficiency and accuracy of the proposed algorithm.
(Anti-)Hermitian Generalized (Anti-)Hamiltonian Solution to a System of Matrix Equations
Juan Yu; Qing-Wen Wang; Chang-Zhou Dong
2014-01-01
We mainly solve three problems. Firstly, by the decomposition of the (anti-)Hermitian generalized (anti-)Hamiltonian matrices, the necessary and sufficient conditions for the existence of and the expression for the (anti-)Hermitian generalized (anti-)Hamiltonian solutions to the system of matrix equations AX=B,XC=D are derived, respectively. Secondly, the optimal approximation solution minX∈K∥X^-X∥ is obtained, where K is the (anti-)Hermitian generalized (anti-)Hamiltonian solution set of t...
Integrating matrix solution of the hybrid state vector equations for beam vibration
Lehman, L. L.
1982-01-01
A simple, versatile, and efficient computational technique has been developed for dynamic analysis of linear elastic beam and rod type of structures. Moreover, the method provides a rather general solution approach for two-point boundary value problems that are described by a single independent spatial variable. For structural problems, the method is implemented by a mixed state vector formulation of the differential equations, combined with an integrating matrix solution procedure. Highly accurate solutions are easily achieved with this approach. Example solutions are given for beam vibration problems including discontinuous stiffness and mass parameters, elastic restraint boundary conditions, concentrated inertia loading, and rigid body modes
Nonmonotonic Recursive Polynomial Expansions for Linear Scaling Calculation of the Density Matrix.
Rubensson, Emanuel H
2011-05-10
As it stands, density matrix purification is a powerful tool for linear scaling electronic structure calculations. The convergence is rapid and depends only weakly on the band gap. However, as will be shown in this letter, there is room for improvements. The key is to allow for nonmonotonicity in the recursive polynomial expansion. On the basis of this idea, new purification schemes are proposed that require only half the number of matrix-matrix multiplications compared to previous schemes. The speedup is essentially independent of the location of the chemical potential and increases with decreasing band gap.
Time-dependent renormalized Redfield theory II for off-diagonal transition in reduced density matrix
Kimura, Akihiro
2016-09-01
In our previous letter (Kimura, 2016), we constructed time-dependent renormalized Redfield theory (TRRT) only for diagonal transition in a reduced density matrix. In this letter, we formulate the general expression for off-diagonal transition in the reduced density matrix. We discuss the applicability of TRRT by numerically comparing the dependencies on the energy gap of the exciton relaxation rate by using the TRRT and the modified Redfield theory (MRT). In particular, we roughly show that TRRT improves MRT for the detailed balance about the excitation energy transfer reaction.
Active space decomposition with multiple sites: Density matrix renormalization group algorithm
Parker, Shane M
2014-01-01
We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave functions are described by complete or restricted active-space wave functions. Numerical results are shown on a benzene pentamer and a perylene diimide trimer. It is found that the truncation errors in our method decrease almost exponentially with respect to the number of renormalization states M, allowing for numerically exact calculations (to a few {\\mu}Eh or less) with M = 128 in both cases, which is in contrast to conventional ab initio density matrix renormalization group.
T. Vaupel
2004-01-01
Full Text Available Using integral equation methods for the analysis of complex (MMIC structures, the computation and storage effort for the solution of the linear systems of equations with their fully populated matrices still forms the main bottleneck. In the last years, remarkable improvements could be achieved by means of diakoptic methods and related preconditiners. In this contribution, we present a method based on the optimized decomposition of the system matrix depending on the circuit topology. The system matrix is splitted in a densely populated matrix and a mainly blockdiagonal matrix with overlapping submatrices. The latter matrix is used for the generation of high performance preconditioners within Krylov subspace methods using sparsified matrix storage methods, adaptive Cholesky decompositions and optimized forward/backward substitutions. Furthermore, we present an integration technique using a complete analytical treatment for the strongly oscillating parts of the spectral domain integrands allowing the analysis of very large structures as compared to the wavelength.
Moritz, Gerrit; Hess, Bernd Artur; Reiher, Markus
2005-01-08
The density-matrix renormalization group algorithm has emerged as a promising new method in ab initio quantum chemistry. However, many problems still need to be solved before this method can be applied routinely. At the start of such a calculation, the orbitals originating from a preceding quantum chemical calculation must be placed in a specific order on a one-dimensional lattice. This ordering affects the convergence of the density-matrix renormalization group iterations significantly. In this paper, we present two approaches to obtain optimized orderings of the orbitals. First, we use a genetic algorithm to optimize the ordering with respect to a low total electronic energy obtained at a predefined stage of the density-matrix renormalization group algorithm with a given number of total states kept. In addition to that, we derive orderings from the one- and two-electron integrals of our test system. This test molecule is the chromium dimer, which is known to possess a complicated electronic structure. For this molecule, we have carried out calculations for the various orbital orderings obtained. The convergence behavior of the density-matrix renormalization group iterations is discussed in detail.
Sensitivity of the NMR density matrix to pulse sequence parameters: a simplified analytic approach.
Momot, Konstantin I; Takegoshi, K
2012-08-01
We present a formalism for the analysis of sensitivity of nuclear magnetic resonance pulse sequences to variations of pulse sequence parameters, such as radiofrequency pulses, gradient pulses or evolution delays. The formalism enables the calculation of compact, analytic expressions for the derivatives of the density matrix and the observed signal with respect to the parameters varied. The analysis is based on two constructs computed in the course of modified density-matrix simulations: the error interrogation operators and error commutators. The approach presented is consequently named the Error Commutator Formalism (ECF). It is used to evaluate the sensitivity of the density matrix to parameter variation based on the simulations carried out for the ideal parameters, obviating the need for finite-difference calculations of signal errors. The ECF analysis therefore carries a computational cost comparable to a single density-matrix or product-operator simulation. Its application is illustrated using a number of examples from basic NMR spectroscopy. We show that the strength of the ECF is its ability to provide analytic insights into the propagation of errors through pulse sequences and the behaviour of signal errors under phase cycling. Furthermore, the approach is algorithmic and easily amenable to implementation in the form of a programming code. It is envisaged that it could be incorporated into standard NMR product-operator simulation packages.
TREATMENT OF NONADIABATIC TRANSITIONS BY DENSITY-MATRIX EVOLUTION AND MOLECULAR-DYNAMICS SIMULATIONS
MAVRI, J; BERENDSEN, HJC
1994-01-01
A density matrix evolution (DME) method (H.J.C. Berendsen and J. Mavri, J. Phys. Chem., 97 (1993) 13469) to simulate the dynamics of quantum systems embedded in a classical environment is presented. The DME method allows treatment of nonadiabatic transitions. As numerical examples the collinear coll
Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution
Merlot, Patrick; Izsak, Robert; Borgoo, Alex;
2014-01-01
Three new variants of the auxiliary-density-matrix method (ADMM) of Guidon, Hutter, and VandeVondele [J. Chem. Theory Comput. 6, 2348 (2010)] are presented with the common feature thatthey have a simplified constraint compared with the full orthonormality requirement of the earlier ADMM1 method...
Excited-state nonlinear absorption and its description using density matrix theory
李淳飞; 司金海; 杨淼; 王瑞波; 张雷
1995-01-01
A density matrix theory with a ten-energy-level model in the molecular system irradiated bya pulsed laser at non-resonant wavelength is proposed. The reverse saturable absorption under ns and pspulses and the transformation from reverse saturable absorption to saturable absorption under strong ps pulses are described by this model. The correctness of the theoretical model is proved by experiments.
On the statistical interpretation of quantum mechanics: evolution of the density matrix
Benzecri, J.P.
1986-01-01
Without attempting to identify ontological interpretation with a mathematical structure, we reduce philosophical speculation to five theses. In the discussion of these, a central role is devoted to the mathematical problem of the evolution of the density matrix. This article relates to the first 3 of these 5 theses.
Density Matrix and Squeezed Vacuum State for General Coupling Harmonic Oscillator
SONG Tong-Qiang
2003-01-01
By taking a unitary transformation approach, we study two harmonic oscillators with both kinetic coupling and coordinate coupling terms, and derive the density matrix of the system. The results show that the ground state of the system is a rotated two single-mode squeezed state.
Collagen Matrix Density Drives the Metabolic Shift in Breast Cancer Cells
Brett A. Morris
2016-11-01
Full Text Available Increased breast density attributed to collagen I deposition is associated with a 4–6 fold increased risk of developing breast cancer. Here, we assessed cellular metabolic reprogramming of mammary carcinoma cells in response to increased collagen matrix density using an in vitro 3D model. Our initial observations demonstrated changes in functional metabolism in both normal mammary epithelial cells and mammary carcinoma cells in response to changes in matrix density. Further, mammary carcinoma cells grown in high density collagen matrices displayed decreased oxygen consumption and glucose metabolism via the tricarboxylic acid (TCA cycle compared to cells cultured in low density matrices. Despite decreased glucose entry into the TCA cycle, levels of glucose uptake, cell viability, and ROS were not different between high and low density matrices. Interestingly, under high density conditions the contribution of glutamine as a fuel source to drive the TCA cycle was significantly enhanced. These alterations in functional metabolism mirrored significant changes in the expression of metabolic genes involved in glycolysis, oxidative phosphorylation, and the serine synthesis pathway. This study highlights the broad importance of the collagen microenvironment to cellular expression profiles, and shows that changes in density of the collagen microenvironment can modulate metabolic shifts of cancer cells.
Collagen Matrix Density Drives the Metabolic Shift in Breast Cancer Cells.
Morris, Brett A; Burkel, Brian; Ponik, Suzanne M; Fan, Jing; Condeelis, John S; Aguire-Ghiso, Julio A; Castracane, James; Denu, John M; Keely, Patricia J
2016-11-01
Increased breast density attributed to collagen I deposition is associated with a 4-6 fold increased risk of developing breast cancer. Here, we assessed cellular metabolic reprogramming of mammary carcinoma cells in response to increased collagen matrix density using an in vitro 3D model. Our initial observations demonstrated changes in functional metabolism in both normal mammary epithelial cells and mammary carcinoma cells in response to changes in matrix density. Further, mammary carcinoma cells grown in high density collagen matrices displayed decreased oxygen consumption and glucose metabolism via the tricarboxylic acid (TCA) cycle compared to cells cultured in low density matrices. Despite decreased glucose entry into the TCA cycle, levels of glucose uptake, cell viability, and ROS were not different between high and low density matrices. Interestingly, under high density conditions the contribution of glutamine as a fuel source to drive the TCA cycle was significantly enhanced. These alterations in functional metabolism mirrored significant changes in the expression of metabolic genes involved in glycolysis, oxidative phosphorylation, and the serine synthesis pathway. This study highlights the broad importance of the collagen microenvironment to cellular expression profiles, and shows that changes in density of the collagen microenvironment can modulate metabolic shifts of cancer cells.
Non-anomalous `Ward' identities to supplement large-N multi-matrix loop equations for correlations
Akant, L; Akant, Levent; Krishnaswami, Govind S.
2007-01-01
This work concerns single-trace correlations of Euclidean multi-matrix models. In the large-N limit we show that Schwinger-Dyson equations imply loop equations and non-anomalous Ward identities. Loop equations are associated to generic infinitesimal changes of matrix variables (vector fields). Ward identities correspond to vector fields preserving measure and action. The former are analogous to Makeenko-Migdal equations and the latter to Slavnov-Taylor identities. Loop equations correspond to leading large-N Schwinger-Dyson equations. Ward identities correspond to 1/N^2 suppressed Schwinger-Dyson equations. But they become leading equations since loop equations for non-anomalous vector fields are vacuous. We show that symmetries at infinite N persist at finite N, preventing mixing with multi-trace correlations. For one matrix, there are no non-anomalous infinitesimal symmetries. For two or more matrices, measure preserving vector fields form an infinite dimensional graded Lie algebra, and action preserving on...
Strange matter equation of state in the quark mass-density-dependent model
Benvenuto, O.G. (Facultad de Ciencias Astronomicas y Geofisicas, Universidad Nacional de La Plata, Paseo del Bosque S/N, 1900 La Plata (Argentina)); Lugones, G. (Departamento de Fisica, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 1900 La Plata (Argentina))
1995-02-15
We study the properties and stability of strange matter at [ital T]=0 in the quark mass-density-dependent model for noninteracting quarks. We found a wide stability window'' for the values of the parameters ([ital C],[ital M][sub [ital s]0]) and the resulting equation of state at low densities is stiffer than that of the MIT bag model. At high densities it tends to the ultrarelativistic behavior expected because of the asymptotic freedom of quarks. The density of zero pressure is near the one predicted by the bag model and [ital not] shifted away as stated before; nevertheless, at these densities the velocity of sound is [approx]50% larger in this model than in the bag model. We have integrated the equations of stellar structure for strange stars with the present equation of state. We found that the mass-radius relation is very much the same as in the bag model, although it extends to more massive objects, due to the stiffening of the equation of state at low densities.
Abdel-Shakoor M Sarhan
2016-05-01
Full Text Available Abstract We consider two nonlinear matrix equations X r ± ∑ i = 1 m A i ∗ X δ i A i = I $X^{r} \\pm \\sum_{i = 1}^{m} A_{i}^{*}X^{\\delta_{i}}A_{i} = I$ , where − 1 < δ i < 0 $- 1 < \\delta_{i} < 0$ , and r, m are positive integers. For the first equation (plus case, we prove the existence of positive definite solutions and extremal solutions. Two algorithms and proofs of their convergence to the extremal positive definite solutions are constructed. For the second equation (negative case, we prove the existence and the uniqueness of a positive definite solution. Moreover, the algorithm given in (Duan et al. in Linear Algebra Appl. 429:110-121, 2008 (actually, in (Shi et al. in Linear Multilinear Algebra 52:1-15, 2004 for r = 1 $r = 1$ is proved to be valid for any r. Numerical examples are given to illustrate the performance and effectiveness of all the constructed algorithms. In Appendix, we analyze the ordering on the positive cone P ( n ‾ $\\overline{P(n}$ .
Miltiades Elliotis
2016-01-01
Full Text Available A general approach is presented to analyze tensegrity structures by examining their equilibrium. It belongs to the class of equilibrium equations methods with force densities. The redundancies are treated by employing Castigliano’s second theorem, which gives the additional required equations. The partial derivatives, which appear in the additional equations, are numerically replaced by statically acceptable internal forces which are applied on the structure. For both statically determinate and indeterminate tensegrity structures, the properties of the resulting linear system of equations give an indication about structural stability. This method requires a relatively small number of computations, it is direct (there is no iteration procedure and calculation of auxiliary parameters and is characterized by its simplicity. It is tested on both 2D and 3D tensegrity structures. Results obtained with the method compare favorably with those obtained by the Dynamic Relaxation Method or the Adaptive Force Density Method.
Analysis of the segmented contraction of basis functions using density matrix theory.
Custodio, Rogério; Gomes, André Severo Pereira; Sensato, Fabrício Ronil; Trevas, Júlio Murilo Dos Santos
2006-11-30
A particular formulation based on density matrix (DM) theory at the Hartree-Fock level of theory and the description of the atomic orbitals as integral transforms is introduced. This formulation leads to a continuous representation of the density matrices as functions of a generator coordinate and to the possibility of plotting either the continuous or discrete density matrices as functions of the exponents of primitive Gaussian basis functions. The analysis of these diagrams provides useful information allowing: (a) the determination of the most important primitives for a given orbital, (b) the core-valence separation, and (c) support for the development of contracted basis sets by the segmented method.
无
2007-01-01
A real n × n symmetric matrix X = (xij)n×n is called a bisymmetric matrix if xij = xn+1-j,n+1-i. Based on the projection theorem, the canonical correlation decomposition and the generalized singular value decomposition, a method useful for finding the least-squares solutions of the matrix equation ATXA = B over bisymmetric matrices is proposed. The expression of the least-squares solutions is given. Moreover, in the corresponding solution set, the optimal approximate solution to a given matrix is also derived. A numerical algorithm for finding the optimal approximate solution is also described.
Na, Y. W.; Park, C. E.; Lee, S. Y. [KOPEC, Daejeon (Korea, Republic of)
2009-10-15
reliability. The main object of this work is not to investigate the whole transient behavior of the models at hand but to focus on the behavior of numerical solutions part of the sparse asymmetric matrix equations in the transient of hydraulic system. It is outside of the scope of this work to improve the diagonal dominance or to pre-condition the matrix in the process of differencing and linearizing the governing equation, even though it is better to do it that way before applying the solver if there is any efficient way available.
Generalized Freud’s equation and level densities with polynomial potential
Akshat Boobna; Saugata Ghosh
2013-08-01
Orthogonal polynomials with weight exp[$−NV (x)$] are studied where $V (x) = \\sum_{k=1}^{d} a_{2k} x^{2k}$ is a polynomial of order 2. The generalized Freud’s equations for = 3, 4 and 5 are derived and using this $R_{} = h_{} / h{−1}$ is obtained, where $h_{}$ is the normalization constant for the corresponding orthogonal polynomials. Moments of the density functions, expressed in terms of $R_{}$ , are obtained using Freud’s equation and using this, explicit results of level densities as $N → ∞$ are derived using the method of resolvents. The results are compared with those using Dyson–Mehta method.
Fang Zhang; Wenyao Liu; Lin Xia; Jinjiang Wang; Yue Zhu
2009-01-01
Noise reduction is one of the most exciting problems in electronic speckle pattern interferometry. We present a homomorphic partial differential equation filtering method for interferometry fringe patterns. The diffusion speed of the equation is determined based on the fringe density. We test the new method on the computer-simulated fringe pattern and experimentally obtain the fringe pattern, and evaluate its filtering performance. The qualitative and quantitative analysis shows that this technique can filter off the additive and multiplicative noise of the fringe patterns effectively, and avoid blurring high-density fringe. It is more capable of improving the quality of fringe patterns than the classical filtering methods.
Postsynaptic density protein 95 in the striosome and matrix compartments of the human neostriatum.
Ryoma eMorigaki
2015-11-01
Full Text Available The human neostriatum consists of two functional subdivisions referred to as the striosome (patch and matrix compartments. The striosome-matrix dopamine systems play a central role in cortico-thalamo-basal ganglia circuits, and their involvement is thought to underlie the genesis of multiple movement and behavioral disorders, and of drug addiction. Human neuropathology also has shown that striosomes and matrix have differential vulnerability patterns in several striatal neurodegenerative diseases. Postsynaptic density protein 95 (PSD-95, also known as DLG4, is a major scaffolding protein in the postsynaptic densities of dendritic spines. PSD-95 is now known to negatively regulate not only N-methyl-D-aspartate glutamate signaling, but also dopamine D1 signals at sites of postsynaptic transmission. Accordingly, a neuroprotective role for PSD-95 against dopamine D1 receptor (D1R-mediated neurotoxicity in striatal neurodegeneration also has been suggested. Here, we used a highly sensitive immunohistochemistry technique to show that in the human neostriatum, PSD-95 is differentially concentrated in the striosome and matrix compartments, with a higher density of PSD-95 labeling in the matrix compartment than in the striosomes. This compartment-specific distribution of PSD-95 was strikingly complementary to that of D1R. In addition to the possible involvement of PSD-95-mediated synaptic function in compartment-specific dopamine signals, we suggest that the striosomes might be more susceptible to D1R-mediated neurotoxicity than the matrix compartment. This notion may provide new insight into the compartment-specific vulnerability of MSNs in striatal neurodegeneration.
Giesbertz, K. J. H., E-mail: k.j.h.giesbertz@vu.nl [Section Theoretical Chemistry, VU University, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Gritsenko, O. V. [Section Theoretical Chemistry, VU University, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Pohang University of Science and Technology, Department of Chemistry, San 31, Hyojadong, Namgu, Pohang 790-784 (Korea, Republic of); Baerends, E. J. [Section Theoretical Chemistry, VU University, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Pohang University of Science and Technology, Department of Chemistry, San 31, Hyojadong, Namgu, Pohang 790-784 (Korea, Republic of); Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)
2014-05-14
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. Lett. 105, 013002 (2010); K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit (ω → 0), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H{sub 2} and compare the performance of two different two-electron functionals: the phase-including Löwdin–Shull functional and the density matrix form of the Löwdin–Shull functional.
Giesbertz, K. J. H.; Gritsenko, O. V.; Baerends, E. J.
2014-05-01
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. Lett. 105, 013002 (2010); K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit (ω → 0), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H2 and compare the performance of two different two-electron functionals: the phase-including Löwdin-Shull functional and the density matrix form of the Löwdin-Shull functional.
Giesbertz, K J H; Gritsenko, O V; Baerends, E J
2014-05-14
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. Lett. 105, 013002 (2010); K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit (ω → 0), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H2 and compare the performance of two different two-electron functionals: the phase-including Löwdin-Shull functional and the density matrix form of the Löwdin-Shull functional.
Lutscher, Frithjof; Lewis, Mark A
2004-03-01
This paper is concerned with mathematical analysis of the 'critical domain-size' problem for structured populations. Space is introduced explicitly into matrix models for stage-structured populations. Movement of individuals is described by means of a dispersal kernel. The mathematical analysis investigates conditions for existence, stability and uniqueness of equilibrium solutions as well as some bifurcation behaviors. These mathematical results are linked to species persistence or extinction in connected habitats of different sizes or fragmented habitats; hence the framework is given for application of such models to ecology. Several approximations which reduce the complexity of integrodifference equations are given. A simple example is worked out to illustrate the analytical results and to compare the behavior of the integrodifference model to that of the approximations.
无
2000-01-01
This note contains three main results.Firstly,a complete solution of the Linear Non-Homogeneous Matrix Differential Equations (LNHMDEs) is presented that takes into account both the non-zero initial conditions of the pseudo state and the nonzero initial conditions of the input.Secondly,in order to characterise the dynamics of the LNHMDEs correctly,some important concepts such as the state,slow state (smooth state) and fast state (impulsive state) are generalized to the LNHMDE case and the solution of the LNHMDEs is separated into the smooth (slow) response and the fast (implusive) response.As a third result,a new characterization of the impulsive free initial conditions of the LNHMDEs is given.
Anderson, D. V.; Koniges, A. E.; Shumaker, D. E.
1988-11-01
Many physical problems require the solution of coupled partial differential equations on three-dimensional domains. When the time scales of interest dictate an implicit discretization of the equations a rather complicated global matrix system needs solution. The exact form of the matrix depends on the choice of spatial grids and on the finite element or finite difference approximations employed. CPDES3 allows each spatial operator to have 7, 15, 19, or 27 point stencils and allows for general couplings between all of the component PDE's and it automatically generates the matrix structures needed to perform the algorithm. The resulting sparse matrix equation is solved by either the preconditioned conjugate gradient (CG) method or by the preconditioned biconjugate gradient (BCG) algorithm. An arbitrary number of component equations are permitted only limited by available memory. In the sub-band representation used, we generate an algorithm that is written compactly in terms of indirect induces which is vectorizable on some of the newer scientific computers.
Density dependent magnetic field and the equation of state of hyperonic matter
Casali, Rudiney Hoffmann
2013-01-01
We are interested on the effects, caused by strong variable density dependent magnetic fields, on hyperonic matter, its symmetry energy, equations of state and mass-radius relations. The inclusion of the anomalous magnetic moment of the particles involved in a stellar system is performed, and some results are compared with the cases that do not take this correction under consideration. The Lagrangian density used follows the nonlinear Walecka model plus the leptons subjected to an external magnetic field.
A density functional equation of state for use in astrophysical phenomena
Olson, J. Pocahontas
2015-10-01
In this thesis, I present a new equation of state for use in simulating supernovae, black holes and neutron star mergers. It is the first such equation of state for astrophysical applications to use a density functional theory description for hadronic matter. The inclusion of thermal effects of matter enable nuclear Skyrme models, which have been highly tested and constrained at laboratory energy scales, to expand their domain to predictions of astronomical phenomena. Broadening the scope of these models can further confine parameter sets, using vastly different energy scales. The new equation of state, titled the Notre Dame-Livermore Equation of State (NDL EoS), allows for the creation of a pion condensate at high density and pair production of all known baryonic and mesonic states at high temperature. The description of matter also allows for the possibility of the formation of a net proton excess (Ye> 0:5). In addition to the density functional theory formulation for hadronic matter, the NDL EoS contains low and high density completions to better describe matter in these specific energy regimes. The low density description expands upon a Bowers and Wilson formulation, adding a transition through nuclear pasta phases, which are of particular importance in neutron star structure. These low density definitions have further been updated to include an improved treatment of the nuclear statistical equilibrium and the transition to heavy nuclei as the density approaches nuclear matter density. At high densities, matter is allowed to transition to a quark-gluon plasma (QGP) either as a first-order Gibbs transition, or a smooth crossover. Notre Dame-Livermore I identify predictions of the NDL EoS, contrasting them to existing equations of state and various Skyrme models of the NDL EoS. The observation of a heavy (two solar masses) neutron star restricts many descriptions of matter, and rules out several Skyrme parameter sets that had heretofore been entirely within the
Numerical solutions of matrix Riccati equations for radiative transfer in a plane-parallel geometry
Chang, Hung-Wen; Wu, Tso-Lun
1997-01-01
In this paper, we conduct numerical experiments with matrix Riccati equations (MREs) which describe the reflection ( R) and transmission ( T) matrices of the specific intensities in a layer containing randomly distributed scattering particles. The theoretical formulation of MREs is discussed in our previous paper where we show that R and T for a thick layer can be efficiently computed by successively doubling R and T matrices for a thin layer (with small optical thickness 0959-7174/7/1/010/img1). We can compute 0959-7174/7/1/010/img2 and 0959-7174/7/1/010/img3 very accurately using either a fourth-order Runge - Kutta scheme or the fourth-order iterative solution. The differences between these results and those computed by the eigenmode expansion technique (EMET) are very small (< 0.1%). Although the MRE formulation cannot be extended to handle the inhomogeneous term (source term) in the differential equation, we show that the force term can be reformulated as an equivalent boundary condition which is consistent with MRE methods. MRE methods offer an alternative way of solving plane-parallel radiative transport problems. For large problems that do not fit into computer memory, the MRE method provides a significant reduction in computer memory and computational time.
Leathers, Andrew S.; Micha, David A.; Kilin, Dmitri S.
2009-10-01
The interaction of an excited adsorbate with a medium undergoing electronic and vibrational transitions leads to fast dissipation due to electronic energy relaxation and slow (or delayed) dissipation from vibrational energy relaxation. A theoretical and computational treatment of these phenomena has been done in terms of a reduced density matrix satisfying a generalized Liouville-von Neumann equation, with instantaneous dissipation constructed from state-to-state transition rates, and delayed dissipation given by a memory term derived from the time-correlation function (TCF) of atomic displacements in the medium. Two representative applications are presented here, where electronic excitation may enhance vibrational relaxation of an adsorbate. They involve femtosecond excitation of (a) a CO molecule adsorbed on the Cu(001) metal surface and (b) a metal cluster on a semiconductor surface, Ag3Si(111):H, both electronically excited by visible light and undergoing electron transfer and dissipative dynamics by electronic and vibrational relaxations. Models have been parametrized in both cases from electronic structure calculations and known TCFs for the medium, which are slowly decaying in case (a) and fast decaying in case (b). This requires different numerical procedures in the solution of the integrodifferential equations for the reduced density matrix, which have been solved with an extension of the Runge-Kutta algorithm. Results for the populations of vibronic states versus time show that they oscillate due to vibrational coupling through dissipative interaction with the substrate and show quantum coherence. The total population of electronic states is, however, little affected by vibrational motions. Vibrational relaxation is important only at very long times to establish thermal equilibrium.
On the Centro-symmetric Solution of a System of Matrix Equations over a Regular Ring with Identity
Qingwen Wang; Haixia Chang; Chunyan Lin
2007-01-01
In this paper, we find the centro-symmetric solution of a system of matrix equations over an arbitrary regular ring R with identity. We first derive some necessary and sufficient conditions for the existence and an explicit expression of the general solution of the system of matrix equations A1X1 = C1, A2X1 = C2, A3X2 = C3, A4X2 = C4 and A5X1B5 + A6X2B6= C5 over R. By using the above results, we establish two criteria for the existence and the representation of the general centro-symmetric solution of the system of matrix equations AaX = Ca, AbX = Cb and AcXBc = Cc over the ring R.
D. K. Narvilkar
1979-07-01
Full Text Available In the present paper, the equations of internal ballistics of composite charge consisting of N component charge with quadratic form are solved. Largange density approximation and hydrodynamic flow behaviour, have been assumed and the solutions are obtained for the composite charge for these assumptions.
First-principle Calculations of Equation of State for Metals at High Energy Density
Minakov, Dmitry; Levashov, Pavel; Khishchenko, Konstantin
2012-02-01
In this work, we present quantum molecular dynamics calculations of the shock Hugoniots of solid and porous samples as well as release isentropes and isentropic sound velocity behind the shock front for aluminum. Also we perform similar calculations for nickel and iron. We use the VASP code with ultrasoft and PAW pseudopotentials and GGA exchange-correlation functional. Up to 512 particles have been used in calculations. To calculate Hugoniots we solve the Hugoniot equation numerically. To obtain release isentropes, we use Zel'dovich's approach and integrate an ordinary differential equation for the temperature thus restoring all thermodynamic parameters. Isentropic sound velocity is calculated by differentiation of pressure along isentropes. The results of our calculations are in good agreement with experimental data at densities both higher and lower than the normal one. Thus, quantum molecular dynamics results can be effectively used for verification or calibration of semiempirical equations of state under conditions of lack of experimental information at high energy densities.
Ohsaku, T; Yamaki, D; Yamaguchi, K
2002-01-01
For studying the group theoretical classification of the solutions of the density functional theory in relativistic framework, we propose quantum electrodynamical density-matrix functional theory (QED-DMFT). QED-DMFT gives the energy as a functional of a local one-body $4\\times4$ matrix $Q(x)\\equiv -$, where $\\psi$ and $\\bar{\\psi}$ are 4-component Dirac field and its Dirac conjugate, respectively. We examine some characters of QED-DMFT. After these preparations, by using Q(x), we classify the solutions of QED-DMFT under O(3) rotation, time reversal and spatial inversion. The behavior of Q(x) under nonrelativistic and ultrarelativistic limits are also presented. Finally, we give plans for several extensions and applications of QED-DMFT.
Metal-insulator transition in disordered systems from the one-body density matrix
Olsen, Thomas; Resta, Raffaele; Souza, Ivo
2017-01-01
systems. In particular, for noninteracting systems the geometrical marker can be obtained from the configurational average of the norm-squared one-body density matrix, which can be calculated within open as well as periodic boundary conditions. This is in sharp contrast to a classification based...... on the static conductivity, which is only sensible within periodic boundary conditions. We exemplify the method by considering a simple lattice model, known to have a metal-insulator transition as a function of the disorder strength, and demonstrate that the transition point can be obtained accurately from...... the one-body density matrix. The approach has a general ab initio formulation and could in principle be applied to realistic disordered materials by standard electronic structure methods....
Conditions for describing triplet states in reduced density matrix functional theory
Theophilou, Iris; Helbig, Nicole
2016-01-01
We consider necessary conditions for the one body-reduced density matrix (1RDM) to correspond to a triplet wave-function of a two electron system. The conditions concern the occupation numbers and are different for the high spin projections, $S_z=\\pm 1$, and the $S_z=0$ projection. We employ these conditions in reduced density matrix functional theory calculations for the triplet excitations of two electron systems. In addition, we propose that these conditions can be used in the calculation of triplet states of systems with more than two electrons by restricting the active space and assess this procedure in calculations for a few atomic and molecular systems. We show that the quality of the optimal 1RDMs improves by applying the conditions in all the cases we studied.
Yanai, Takeshi; Kurashige, Yuki; Neuscamman, Eric; Chan, Garnet Kin-Lic
2010-01-01
We describe the joint application of the density matrix renormalization group and canonical transformation theory to multireference quantum chemistry. The density matrix renormalization group provides the ability to describe static correlation in large active spaces, while the canonical transformation theory provides a high-order description of the dynamic correlation effects. We demonstrate the joint theory in two benchmark systems designed to test the dynamic and static correlation capabilities of the methods, namely, (i) total correlation energies in long polyenes and (ii) the isomerization curve of the [Cu2O2]2+ core. The largest complete active spaces and atomic orbital basis sets treated by the joint DMRG-CT theory in these systems correspond to a (24e,24o) active space and 268 atomic orbitals in the polyenes and a (28e,32o) active space and 278 atomic orbitals in [Cu2O2]2+.
Kanazawa, Takuya; Wettig, Tilo
2014-10-01
We generalize QCD at asymptotically large isospin chemical potential to an arbitrary even number of flavors. We also allow for small quark chemical potentials, which stress the coincident Fermi surfaces of the paired quarks and lead to a sign problem in Monte Carlo simulations. We derive the corresponding low-energy effective theory in both p- and ɛ-expansion and quantify the severity of the sign problem. We construct the random matrix theory describing our physical situation and show that it can be mapped to a known random matrix theory at low baryon density so that new insights can be gained without additional calculations. In particular, we explain the Silver Blaze phenomenon at high isospin density. We also introduce stressed singular values of the Dirac operator and relate them to the pionic condensate. Finally we comment on extensions of our work to two-color QCD.
Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations
Cancès, Eric; Pernal, Katarzyna
2008-04-01
We present projected gradient algorithms designed for optimizing various functionals defined on the set of N-representable one-electron reduced density matrices. We show that projected gradient algorithms are efficient in minimizing the Hartree-Fock or the Müller-Buijse-Baerends functional. On the other hand, they converge very slowly when applied to the recently proposed BBk (k =1,2,3) functionals [O. Gritsenko et al., J. Chem. Phys. 122, 204102 (2005)]. This is due to the fact that the BBk functionals are not proper functionals of the density matrix.
Links between matrix bulk density, macropore characteristics and hydraulic behavior of soils
Katuwal, Sheela; Møldrup, Per; Lamandé, Mathieu
2013-01-01
The relationship of soil bulk density with the hydraulic behavior of soil and the role of macropores in preferential flow and transport has been extensively studied in literatures. Yet, the influence of soil structural heterogeneity as simultaneous variation of bulk density and macropore characte......The relationship of soil bulk density with the hydraulic behavior of soil and the role of macropores in preferential flow and transport has been extensively studied in literatures. Yet, the influence of soil structural heterogeneity as simultaneous variation of bulk density and macropore...... resolution X-ray CT and linked them with laboratory measurements of air permeability and leaching experiment. In addition to macropore characteristics, we also quantified the CT-number of the matrix as a measure of the bulk density of the matrix, i.e., excluding macropores in the soil. Soils from the two...... field sites had similar texture (loam or sandy loam), yet the sand content was higher in Faardrup soils and clay and organic carbon content were higher in Silstrup soils. In general, Silstrup soil had more macropores (>1.2mm) than Faardrup soils but both the soils exhibited similar relationships between...
Transfer Matrix Approach to 1d Random Band Matrices: Density of States
Shcherbina, Mariya; Shcherbina, Tatyana
2016-09-01
We study the special case of n× n 1D Gaussian Hermitian random band matrices, when the covariance of the elements is determined by the matrix J=(-W^2triangle +1)^{-1}. Assuming that n≥ CW log W≫ 1, we prove that the averaged density of states coincides with the Wigner semicircle law up to the correction of order W^{-1}.
Incommensurate structures studied by a modified Density Matrix Renormalization Group Method
1999-01-01
A modified density matrix renormalization group (DMRG) method is introduced and applied to classical two-dimensional models: the anisotropic triangular nearest- neighbor Ising (ATNNI) model and the anisotropic triangular next-nearest-neighbor Ising (ANNNI) model. Phase diagrams of both models have complex structures and exhibit incommensurate phases. It was found that the incommensurate phase completely separates the disordered phase from one of the commensurate phases, i. e. the non-existenc...
Performance of one-body reduced density-matrix functionals for the homogeneous electron gas
Lathiotakis, N. N.; Helbig, N.; Gross, E. K. U.
2007-05-01
The subject of this study is the exchange-correlation-energy functional of reduced density-matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two approximations recently proposed by Gritsenko , [J. Chem. Phys. 122, 204102 (2005)] yield considerably better correlation energies and momentum distributions than previously known functionals. We introduce modifications to these functionals, which, by construction, reproduce the exact correlation energy of the homogeneous electron gas.
Huo, Pengfei; Coker, David F
2012-12-14
Powerful approximate methods for propagating the density matrix of complex systems that are conveniently described in terms of electronic subsystem states and nuclear degrees of freedom have recently been developed that involve linearizing the density matrix propagator in the difference between the forward and backward paths of the nuclear degrees of freedom while keeping the interference effects between the different forward and backward paths of the electronic subsystem described in terms of the mapping Hamiltonian formalism and semi-classical mechanics. Here we demonstrate that different approaches to developing the linearized approximation to the density matrix propagator can yield a mean-field like approximate propagator in which the nuclear variables evolve classically subject to Ehrenfest-like forces that involve an average over quantum subsystem states, and by adopting an alternative approach to linearizing we obtain an algorithm that involves classical like nuclear dynamics influenced by a quantum subsystem state dependent force reminiscent of trajectory surface hopping methods. We show how these different short time approximations can be implemented iteratively to achieve accurate, stable long time propagation and explore their implementation in different representations. The merits of the different approximate quantum dynamics methods that are thus consistently derived from the density matrix propagator starting point and different partial linearization approximations are explored in various model system studies of multi-state scattering problems and dissipative non-adiabatic relaxation in condensed phase environments that demonstrate the capabilities of these different types of approximations for treating non-adiabatic electronic relaxation, bifurcation of nuclear distributions, and the passage from nonequilibrium coherent dynamics at short times to long time thermal equilibration in the presence of a model dissipative environment.
van Aggelen, Helen; Verstichel, Brecht; Bultinck, Patrick; Van Neck, Dimitri; Ayers, Paul W
2012-01-07
Despite the importance of non-singlet molecules in chemistry, most variational second order density matrix calculations have focused on singlet states. Ensuring that a second order density matrix is derivable from a proper N-electron spin state is a difficult problem because the second order density matrix only describes one- and two-particle interactions. In pursuit of a consistent description of spin in second order density matrix theory, we propose and evaluate two main approaches: we consider constraints derived from a pure spin state and from an ensemble of spin states. This paper makes a comparative assessment of the different approaches by applying them to potential energy surfaces for different spin states of the oxygen and carbon dimer. We observe two major shortcomings of the applied spin constraints: they are not size consistent and they do not reproduce the degeneracy of the different states in a spin multiplet. First of all, the spin constraints are less strong when applied to a dissociated molecule than when they are applied to the dissociation products separately. Although they impose correct spin expectation values on the dissociated molecule, the dissociation products do not have correct spin expectation values. Secondly, both under "pure spin state conditions" and under "ensemble spin state" conditions is the energy a convex function of the spin projection. Potential energy surfaces for different spin projections of the same spin state may give a completely different picture of the molecule's bonding. The maximal spin projection always gives the most strongly constrained energy, but is also significantly more expensive to compute than a spin-averaged ensemble. In the dissociation limit, both the problem of nondegeneracy of equivalent spin projections, size-inconsistency and unphysical dissociation can be corrected by means of subspace energy constraints.
Derivation of the density matrix of a single photon produced in parametric down-conversion
Kolenderski, Piotr; Wasilewski, Wojciech
2009-07-01
We discuss an effective numerical method of density matrix determination of fiber coupled single photon generated in process of spontaneous parametric down conversion in type I noncollinear configuration. The presented theory has been successfully applied in case of source utilized to demonstrate the experimental characterization of spectral state of single photon, what was reported in Wasilewski, Kolenderski, and Frankowski [Phys. Rev. Lett. 99, 123601 (2007)].
New Jacobian Matrix and Equations of Motion for a 6 d.o.f Cable-Driven Robot
Ali Afshari
2007-03-01
Full Text Available In this paper, we introduce a new method and new motion variables to study kinematics and dynamics of a 6 d.o.f cable-driven robot. Using these new variables and Lagrange equations, we achieve new equations of motion which are different in appearance and several aspects from conventional equations usually used to study 6 d.o.f cable robots. Then, we introduce a new Jacobian matrix which expresses kinematical relations of the robot via a new approach and is basically different from the conventional Jacobian matrix. One of the important characteristics of the new method is computational efficiency in comparison with the conventional method. It is demonstrated that using the new method instead of the conventional one, significantly reduces the computation time required to determine workspace of the robot as well as the time required to solve the equations of motion.
一矩阵方程组的反射解%Reflexive solution to a system of matrix equations
常海霞; 王卿文
2007-01-01
We derive necessary and sufficient conditions for the existence and an expression of the (anti)reflexive solution with respect to the nontrivial generalized reflection matrix P to the system of complex matrix equations AX = B and XC = D.The explicit solutions of the approximation problem minX∈φ‖X- E‖F was given, where E is a given complex matrix and o is it was pointed that some results in a recent paper are special cases of this paper.
史定华; 徐洪; 等
2002-01-01
For a repairable redundant system consisting of two same components with exponential lifetime and general repair time distribution,the probability densities of the system in some state at time t were determined by a group of ordinary and partial differential equations,called density evolution equations.It was proved that the time-dependent solution of the density evolution equations uniquely exists and strongly converges to its steady state density solution by a semi-group method.In this proof,it is not necessary to suppose that the repair rate function is bounded.The technique of the proof is valuable for many density evolution equatons.
Cwik, T.; Jamnejad, V.; Zuffada, C. [California Institute of Technology, Pasadena, CA (United States)
1994-12-31
The usefulness of finite element modeling follows from the ability to accurately simulate the geometry and three-dimensional fields on the scale of a fraction of a wavelength. To make this modeling practical for engineering design, it is necessary to integrate the stages of geometry modeling and mesh generation, numerical solution of the fields-a stage heavily dependent on the efficient use of a sparse matrix equation solver, and display of field information. The stages of geometry modeling, mesh generation, and field display are commonly completed using commercially available software packages. Algorithms for the numerical solution of the fields need to be written for the specific class of problems considered. Interior problems, i.e. simulating fields in waveguides and cavities, have been successfully solved using finite element methods. Exterior problems, i.e. simulating fields scattered or radiated from structures, are more difficult to model because of the need to numerically truncate the finite element mesh. To practically compute a solution to exterior problems, the domain must be truncated at some finite surface where the Sommerfeld radiation condition is enforced, either approximately or exactly. Approximate methods attempt to truncate the mesh using only local field information at each grid point, whereas exact methods are global, needing information from the entire mesh boundary. In this work, a method that couples three-dimensional finite element (FE) solutions interior to the bounding surface, with an efficient integral equation (IE) solution that exactly enforces the Sommerfeld radiation condition is developed. The bounding surface is taken to be a surface of revolution (SOR) to greatly reduce computational expense in the IE portion of the modeling.
A New Derivation of the Time-Dependent Schr\\"odinger Equation from Wave and Matrix Mechanics
Nanni, Luca
2015-01-01
An alternative method is proposed for deriving the time dependent Schroedinger equation from the pictures of wave and matrix mechanics. The derivation is of a mixed classical quantum character, since time is treated as a classical variable, thus avoiding any controversy over its meaning in quantum mechanics. The derivation method proposed in this paper requires no ad hoc assumption and avoids going through a second-order differential equation that can be reduced to the well known time-dependent Schroedinger equation only postulating a complex wavefunction with an exponential time dependence, as did by Schroedinger in its original paper of 1926.
Density hysteresis of heavy water confined in a nanoporous silica matrix
Zhang, Yang [ORNL; Faraone, Antonio [National Institute of Standards and Technology (NIST); Kamitakahara, William [ORNL; Liu, Kao-Hsiang [National Taiwan University; Mou, Chung-Yuan [National Taiwan University; Leao, Juscelino B [ORNL; Chang, Sung C [ORNL; Chen, Sow-hsin H [ORNL
2011-01-01
A neutron scattering technique was developed to measure the density of heavy water confined in a nanoporous silica matrix in a temperature-pressure range, from 300 to 130 K and from 1 to 2,900 bars, where bulk water will crystalize. We observed a prominent hysteresis phenomenon in the measured density profiles between warming and cooling scans above 1,000 bars. We inter- pret this hysteresis phenomenon as support (although not a proof) of the hypothetical existence of a first-order liquid liquid phase transition of water that would exist in the macroscopic system if crystallization could be avoided in the relevant phase region. Moreover, the density data we obtained for the confined heavy water under these conditions are valuable to large communities in biology and earth and planetary sciences interested in phenomena in which nanometer-sized water layers are involved.
邓远北; 胡锡炎; 张磊
2003-01-01
This paper discusses the solutions of the linear matrix equation BT X B=Don some linear manifolds.Some necessary and sufficient conditions for the existenceof the solution and the expression of the general solution are given.And also someoptimal approximation solutions are discussed.
Rahman, Md. Mahmudur; Lee, Donghee; Bhagirath, Divya; Zhao, Xiangshan; Band, Vimla; Ryu, Sangjin
2014-03-01
It is widely accepted that cells behave differently responding to the stiffness of extracellular matrix (ECM). Such observations were made by culturing cells on hydrogel substrates of tunable stiffness. However, it was recently proposed that cells actually sense how strongly they are tethered to ECM, not the local stiffness of ECM. To investigate the hypothesis, we develop constant-stiffness hydrogel substrates with varying matrix tethering density (the number of anchoring sites between the gel and the ECM protein molecules). We fabricate polyacrylamide gel of static stiffness and conjugate ECM proteins to the gel using a cross-linker. When treating the gel with the cross-linker, we control positioning of cross-linker solutions with different concentrations using superhydrophobic barriers on glass, functionalize the gel by pressing it to the aligned cross-linker solutions, and conjugate an ECM protein of constant concentration to the gel. We expect that the gel will be functionalized to different degrees depending on the concentration distribution of the cross-linker and thus the gel will have variations of matrix tethering density even with constant ECM protein concentration. We acknowledge support from Bioengineering for Human Health grant of UNL-UNMC.
Extending the range of real time density matrix renormalization group simulations
Kennes, D. M.; Karrasch, C.
2016-03-01
We discuss a few simple modifications to time-dependent density matrix renormalization group (DMRG) algorithms which allow to access larger time scales. We specifically aim at beginners and present practical aspects of how to implement these modifications within any standard matrix product state (MPS) based formulation of the method. Most importantly, we show how to 'combine' the Schrödinger and Heisenberg time evolutions of arbitrary pure states | ψ > and operators A in the evaluation of ψ(t) = . This includes quantum quenches. The generalization to (non-)thermal mixed state dynamics ρ(t) =Tr [ ρA(t) ] induced by an initial density matrix ρ is straightforward. In the context of linear response (ground state or finite temperature T > 0) correlation functions, one can extend the simulation time by a factor of two by 'exploiting time translation invariance', which is efficiently implementable within MPS DMRG. We present a simple analytic argument for why a recently-introduced disentangler succeeds in reducing the effort of time-dependent simulations at T > 0. Finally, we advocate the python programming language as an elegant option for beginners to set up a DMRG code.
Effect of bone graft density on in vitro cell behavior with enamel matrix derivative.
Miron, Richard J; Caluseru, Oana M; Guillemette, Vincent; Zhang, Yufeng; Buser, Daniel; Chandad, Fatiha; Sculean, Anton
2015-09-01
Bone replacement grafting materials play an important role in regenerative dentistry. Despite a large array of tested bone-grafting materials, little information is available comparing the effects of bone graft density on in vitro cell behavior. Therefore, the aim of the present study is to compare the effects of cells seeded on bone grafts at low and high density in vitro for osteoblast adhesion, proliferation, and differentiation. The response of osteoblasts to the presence of a growth factor (enamel matrix derivative, (EMD)) in combination with low (8 mg per well) or high (100 mg per well) bone grafts (BG; natural bone mineral, Bio-Oss®) density, was studied and compared for osteoblast cell adhesion, proliferation, and differentiation as assessed by real-time PCR. Standard tissue culture plastic was used as a control with and without EMD. The present study demonstrates that in vitro testing of bone-grafting materials is largely influenced by bone graft seeding density. Osteoblast adhesion was up to 50 % lower when cells were seeded on high-density BG when compared to low-density BG and control tissue culture plastic. Furthermore, proliferation was affected in a similar manner whereby cell proliferation on high-density BG (100 mg/well) was significantly increased when compared to that on low-density BG (8 mg/well). In contrast, cell differentiation was significantly increased on high-density BG as assessed by real-time PCR for markers collagen 1 (Col 1), alkaline phosphatase (ALP), and osteocalcin (OC) as well as alizarin red staining. The effects of EMD on osteoblast adhesion, proliferation, and differentiation further demonstrated that the bone graft seeding density largely controls in vitro results. EMD significantly increased cell attachment only on high-density BG, whereas EMD was able to further stimulate cell proliferation and differentiation of osteoblasts on control culture plastic and low-density BG when compared to high-density BG. The results
矩阵方程AXB+CYD=E的Toeplitz矩阵解%Toeplitz Matrix Solutions of Matrix Equation AXB+CYD=E
孙庆娟; 郭文彬; 王柄中
2012-01-01
The expressions of the Toeplitz matrix solution and symmetric Toeplitz matrix solution of the matrix equation AXB + CYD = E were given in this paper by using the Kronecker product of matrices, matrices straight operator and Moore-Penrose generalized inverse. And also the expressions of the least squares solution was given.%利用矩阵的Kronecker积、矩阵的拉直算子和Moore-Penrose广义逆的有关知识,给出了矩阵方程AXB+CYD=E的Toeplitz矩阵解和对称Toeplitz矩阵解的表达式,并给出了其最小二乘解的一般形式.
Classical integrable systems and soliton equations related to eleven-vertex R-matrix
A. Levin
2014-10-01
Full Text Available In our recent paper we suggested a natural construction of the classical relativistic integrable tops in terms of the quantum R-matrices. Here we study the simplest case – the 11-vertex R-matrix and related gl2 rational models. The corresponding top is equivalent to the 2-body Ruijsenaars–Schneider (RS or the 2-body Calogero–Moser (CM model depending on its description. We give different descriptions of the integrable tops and use them as building blocks for construction of more complicated integrable systems such as Gaudin models and classical spin chains (periodic and with boundaries. The known relation between the top and CM (or RS models allows to rewrite the Gaudin models (or the spin chains in the canonical variables. Then they assume the form of n-particle integrable systems with 2n constants. We also describe the generalization of the top to 1+1 field theories. It allows us to get the Landau–Lifshitz type equation. The latter can be treated as non-trivial deformation of the classical continuous Heisenberg model. In a similar way the deformation of the principal chiral model is described.
A New Equation Solver for Modeling Turbulent Flow in Coupled Matrix-Conduit Flow Models.
Hubinger, Bernhard; Birk, Steffen; Hergarten, Stefan
2016-07-01
Karst aquifers represent dual flow systems consisting of a highly conductive conduit system embedded in a less permeable rock matrix. Hybrid models iteratively coupling both flow systems generally consume much time, especially because of the nonlinearity of turbulent conduit flow. To reduce calculation times compared to those of existing approaches, a new iterative equation solver for the conduit system is developed based on an approximated Newton-Raphson expression and a Gauß-Seidel or successive over-relaxation scheme with a single iteration step at the innermost level. It is implemented and tested in the research code CAVE but should be easily adaptable to similar models such as the Conduit Flow Process for MODFLOW-2005. It substantially reduces the computational effort as demonstrated by steady-state benchmark scenarios as well as by transient karst genesis simulations. Water balance errors are found to be acceptable in most of the test cases. However, the performance and accuracy may deteriorate under unfavorable conditions such as sudden, strong changes of the flow field at some stages of the karst genesis simulations.
Classical integrable systems and soliton equations related to eleven-vertex R-matrix
Levin, A., E-mail: alevin@hse.ru [NRU HSE, Department of Mathematics, Myasnitskaya str. 20, Moscow, 101000 (Russian Federation); ITEP, B. Cheremushkinskaya str. 25, Moscow, 117218 (Russian Federation); Olshanetsky, M., E-mail: olshanet@itep.ru [ITEP, B. Cheremushkinskaya str. 25, Moscow, 117218 (Russian Federation); MIPT, Institutskii per. 9, Dolgoprudny, Moscow Region, 141700 (Russian Federation); Zotov, A., E-mail: zotov@mi.ras.ru [Steklov Mathematical Institute RAS, Gubkina str. 8, Moscow, 119991 (Russian Federation); ITEP, B. Cheremushkinskaya str. 25, Moscow, 117218 (Russian Federation); MIPT, Institutskii per. 9, Dolgoprudny, Moscow Region, 141700 (Russian Federation)
2014-10-15
In our recent paper we suggested a natural construction of the classical relativistic integrable tops in terms of the quantum R-matrices. Here we study the simplest case – the 11-vertex R-matrix and related gl{sub 2} rational models. The corresponding top is equivalent to the 2-body Ruijsenaars–Schneider (RS) or the 2-body Calogero–Moser (CM) model depending on its description. We give different descriptions of the integrable tops and use them as building blocks for construction of more complicated integrable systems such as Gaudin models and classical spin chains (periodic and with boundaries). The known relation between the top and CM (or RS) models allows to rewrite the Gaudin models (or the spin chains) in the canonical variables. Then they assume the form of n-particle integrable systems with 2n constants. We also describe the generalization of the top to 1+1 field theories. It allows us to get the Landau–Lifshitz type equation. The latter can be treated as non-trivial deformation of the classical continuous Heisenberg model. In a similar way the deformation of the principal chiral model is described.
Classical integrable systems and soliton equations related to eleven-vertex R-matrix
Levin, A.; Olshanetsky, M.; Zotov, A.
2014-10-01
In our recent paper we suggested a natural construction of the classical relativistic integrable tops in terms of the quantum R-matrices. Here we study the simplest case - the 11-vertex R-matrix and related gl2 rational models. The corresponding top is equivalent to the 2-body Ruijsenaars-Schneider (RS) or the 2-body Calogero-Moser (CM) model depending on its description. We give different descriptions of the integrable tops and use them as building blocks for construction of more complicated integrable systems such as Gaudin models and classical spin chains (periodic and with boundaries). The known relation between the top and CM (or RS) models allows to rewrite the Gaudin models (or the spin chains) in the canonical variables. Then they assume the form of n-particle integrable systems with 2n constants. We also describe the generalization of the top to 1+1 field theories. It allows us to get the Landau-Lifshitz type equation. The latter can be treated as non-trivial deformation of the classical continuous Heisenberg model. In a similar way the deformation of the principal chiral model is described.
Classical integrable systems and soliton equations related to eleven-vertex R-matrix
Levin, A; Zotov, A
2014-01-01
In our recent paper we suggested a natural construction of the classical relativistic integrable tops in terms of the quantum $R$-matrices. Here we study the simplest case -- the 11-vertex $R$-matrix and related ${\\rm gl}_2$ rational models. The corresponding top is equivalent to the 2-body Ruijsenaars-Schneider (RS) or the 2-body Calogero-Moser (CM) model depending on its description. We give different descriptions of the integrable tops and use them as building blocks for construction of more complicated integrable systems such as Gaudin models and classical spin chains (periodic and with boundaries). The known relation between the top and CM (or RS) models allows to re-write the Gaudin models (or the spin chains) in the canonical variables. Then they assume the form of $n$-particle integrable systems with $2n$ constants. We also describe the generalization of the top to 1+1 field theories. It allows us to get the Landau-Lifshitz type equation. The latter can be treated as non-trivial deformation of the cla...
Mishra, H; Mishra, Hiranmaya; Parikh, Jitendra C.
2001-01-01
We discuss in this note simultaneous existence of chiral symmetry breakingand color superconductivity at finite temperature and density in aNambu-Jona-Lasinio type model. The methodology involves an explicitconstruction of a variational ground state and minimisation of thethermodynamic potential. There appears to be a phase at finite densities withboth quark antiquark as well as diquark condensates for the "ground" state.Chiral symmetry breaking phase appear to catalyse the threshold for the diquarkcondensates to appear. We also compute the equation of state in this model.
Sun, Hongbing; Feistel, Rainer; Koch, Manfred; Markoe, Andrew
2008-10-01
A set of fitted polynomial equations for calculating the physical variables density, entropy, heat capacity and potential temperature of a thermal saline fluid for a temperature range of 0-374 °C, pressure range of 0.1-100 MPa and absolute salinity range of 0-40 g/kg is established. The freshwater components of the equations are extracted from the recently released tabulated data of freshwater properties of Wagner and Pruß [2002. The IAPWS formulation 1995 for the thermodynamic properties of ordinary water substance for general and scientific use. Journal of Physical and Chemical Reference Data 31, 387-535]. The salt water component of the equation is based on the near-linear relationship between density, salinity and specific heat capacity and is extracted from the data sets of Feistel [2003. A new extended Gibbs thermodynamic potential of seawater. Progress in Oceanography 58, 43-114], Bromley et al. [1970. Heat capacities and enthalpies of sea salt solutions to 200 °C. Journal of Chemical and Engineering Data 15, 246-253] and Grunberg [1970. Properties of sea water concentrates. In: Third International Symposium on Fresh Water from the Sea, vol. 1, pp. 31-39] in a temperature range 0-200 °C, practical salinity range 0-40, and varying pressure and is also calibrated by the data set of Millero et al. [1981. Summary of data treatment for the international high pressure equation of state for seawater. UNESCO Technical Papers in Marine Science 38, 99-192]. The freshwater and salt water components are combined to establish a workable multi-polynomial equation, whose coefficients were computed through standard linear regression analysis. The results obtained in this way for density, entropy and potential temperature are comparable with those of existing models, except that our new equations cover a wider temperature—(0-374 °C) than the traditional (0-40 °C) temperature range. One can apply these newly established equations to the calculation of in-situ or
Particle filter with importance density function generated by updated system equation
左军毅; 贾颖娜; 张炜; 高全学
2013-01-01
The current measurement was exploited in a more efficient way. Firstly, the system equation was updated by introducing a correction term, which depends on the current measurement and can be obtained by running a suboptimal filter. Then, a new importance density function(IDF) was defined by the updated system equation. Particles drawn from the new IDF are more likely to be in the significant region of state space and the estimation accuracy can be improved. By using different suboptimal filter, different particle filters(PFs) can be developed in this framework. Extensions of this idea were also proposed by iteratively updating the system equation using particle filter itself, resulting in the iterated particle filter. Simulation results demonstrate the effectiveness of the proposed IDF.
van Sebille, M.; Vasudevan, R. A.; Lancee, R. J.; van Swaaij, R. A. C. M. M.; Zeman, M.
2015-08-01
We present a non-destructive measurement and simple analysis method for obtaining the absorption coefficient of silicon nanocrystals (NCs) embedded in an amorphous matrix. This method enables us to pinpoint the contribution of silicon NCs to the absorption spectrum of NC containing films. The density of states (DOS) of the amorphous matrix is modelled using the standard model for amorphous silicon while the NCs are modelled using one Gaussian distribution for the occupied states and one for the unoccupied states. For laser annealed a-Si0.66O0.34:H films, our analysis shows a reduction of the NC band gap from approximately 2.34-2.08 eV indicating larger mean NC size for increasing annealing laser fluences, accompanied by a reduction in NC DOS distribution width from 0.28-0.26 eV, indicating a narrower size distribution.
Second-Order Self-Consistent-Field Density-Matrix Renormalization Group.
Ma, Yingjin; Knecht, Stefan; Keller, Sebastian; Reiher, Markus
2017-06-13
We present a matrix-product state (MPS)-based quadratically convergent density-matrix renormalization group self-consistent-field (DMRG-SCF) approach. Following a proposal by Werner and Knowles (J. Chem. Phys. 1985, 82, 5053), our DMRG-SCF algorithm is based on a direct minimization of an energy expression which is correct to second order with respect to changes in the molecular orbital basis. We exploit a simultaneous optimization of the MPS wave function and molecular orbitals in order to achieve quadratic convergence. In contrast to previously reported (augmented Hessian) Newton-Raphson and superconfiguration-interaction algorithms for DMRG-SCF, energy convergence beyond a quadratic scaling is possible in our ansatz. Discarding the set of redundant active-active orbital rotations, the DMRG-SCF energy converges typically within two to four cycles of the self-consistent procedure.
Second-Order Self-Consistent-Field Density-Matrix Renormalization Group
Ma, Yingjin; Keller, Sebastian; Reiher, Markus
2016-01-01
We present a matrix-product state (MPS)-based quadratically convergent density-matrix renormalization group self-consistent-field (DMRG-SCF) approach. Following a proposal by Werner and Knowles (JCP 82, 5053, (1985)), our DMRG-SCF algorithm is based on a direct minimization of an energy expression which is correct to second-order with respect to changes in the molecular orbital basis. We exploit a simultaneous optimization of the MPS wave function and molecular orbitals in order to achieve quadratic convergence. In contrast to previously reported (augmented Hessian) Newton-Raphson and super-configuration-interaction algorithms for DMRG-SCF, energy convergence beyond a quadratic scaling is possible in our ansatz. Discarding the set of redundant active-active orbital rotations, the DMRG-SCF energy converges typically within two to four cycles of the self-consistent procedure
Iterative solutions to the steady-state density matrix for optomechanical systems
Nation, P. D.; Johansson, J. R.; Blencowe, M. P.; Rimberg, A. J.
2015-01-01
We present a sparse matrix permutation from graph theory that gives stable incomplete lower-upper preconditioners necessary for iterative solutions to the steady-state density matrix for quantum optomechanical systems. This reordering is efficient, adding little overhead to the computation, and results in a marked reduction in both memory and runtime requirements compared to other solution methods, with performance gains increasing with system size. Either of these benchmarks can be tuned via the preconditioner accuracy and solution tolerance. This reordering optimizes the condition number of the approximate inverse and is the only method found to be stable at large Hilbert space dimensions. This allows for steady-state solutions to otherwise intractable quantum optomechanical systems.
Iterative solutions to the steady state density matrix for optomechanical systems
Nation, P D; Blencowe, M P; Rimberg, A J
2014-01-01
We present a sparse matrix permutation from graph theory that gives stable incomplete Lower-Upper (LU) preconditioners necessary for iterative solutions to the steady state density matrix for quantum optomechanical systems. This reordering is efficient, adding little overhead to the computation, and results in a marked reduction in both memory and runtime requirements compared to other solution methods, with performance gains increasing with system size. Either of these benchmarks can be tuned via the preconditioner accuracy and solution tolerance. This reordering optimizes the condition number of the approximate inverse, and is the only method found to be stable at large Hilbert space dimensions. This allows for steady state solutions to otherwise intractable quantum optomechanical systems.
Performance of the density matrix functional theory in the quantum theory of atoms in molecules.
García-Revilla, Marco; Francisco, E; Costales, A; Martín Pendás, A
2012-02-02
The generalization to arbitrary molecular geometries of the energetic partitioning provided by the atomic virial theorem of the quantum theory of atoms in molecules (QTAIM) leads to an exact and chemically intuitive energy partitioning scheme, the interacting quantum atoms (IQA) approach, that depends on the availability of second-order reduced density matrices (2-RDMs). This work explores the performance of this approach in particular and of the QTAIM in general with approximate 2-RDMs obtained from the density matrix functional theory (DMFT), which rests on the natural expansion (natural orbitals and their corresponding occupation numbers) of the first-order reduced density matrix (1-RDM). A number of these functionals have been implemented in the promolden code and used to perform QTAIM and IQA analyses on several representative molecules and model chemical reactions. Total energies, covalent intra- and interbasin exchange-correlation interactions, as well as localization and delocalization indices have been determined with these functionals from 1-RDMs obtained at different levels of theory. Results are compared to the values computed from the exact 2-RDMs, whenever possible.
Travelling Waves for a Density Dependent Diffusion Nagumo Equation over the Real Line
Robert A. Van Gorder
2012-01-01
We consider the density dependent diffusion Nagumo equation, where the diffusion coefficient is a simple power function. This equation is used in modelling electrical pulse propagation in nerve axons and in population genetics （amongst other areas）. In the present paper, the δ-expansion method is applied to a travelling wave reduction of the problem, so that we may obtain globally valid perturbation solutions （in the sense that the perturbation solutions are valid over the entire infinite domain, not just locally; hence the results are a generalization of the local solutions considered recently in the literature）. The resulting boundary value problem is solved on the real line subject to conditions at z →±∞. Whenever a perturbative method is applied, it is important to discuss the accuracy and convergence properties of the resulting perturbation expansions. We compare our results with those of two different numerical methods （designed for initial and boundary value problems, respectively） and deduce that the perturbation expansions agree with the numerical results after a reasonable number of iterations. Finally, we are able to discuss the influence of the wave speed c and the asymptotic concentration value α on the obtained solutions. Upon recasting the density dependent diffusion Nagumo equation as a two-dimensional dynamical system, we are also able to discuss the influence of the nonlinear density dependence （which is governed by a power-law parameter m） on oscillations of the travelling wave solutions.
The {P,Q,k+1}-Reflexive Solution to System of Matrix Equations AX=C, XB=D
Chang-Zhou Dong
2015-01-01
Full Text Available Let P∈Cm×m and Q∈Cn×n be Hermitian and {k+1}-potent matrices; that is, Pk+1=P=P⁎ and Qk+1=Q=Q⁎, where ·⁎ stands for the conjugate transpose of a matrix. A matrix X∈Cm×n is called {P,Q,k+1}-reflexive (antireflexive if PXQ=X (PXQ=-X. In this paper, the system of matrix equations AX=C and XB=D subject to {P,Q,k+1}-reflexive and antireflexive constraints is studied by converting into two simpler cases: k=1 and k=2. We give the solvability conditions and the general solution to this system; in addition, the least squares solution is derived; finally, the associated optimal approximation problem for a given matrix is considered.
Parker, Shane M.; Shiozaki, Toru [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States)
2014-12-07
We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave functions are described by complete or restricted active-space wave functions. Numerical results are shown on a benzene pentamer and a perylene diimide trimer. It is found that the truncation errors in our method decrease almost exponentially with respect to the number of renormalization states M, allowing for numerically exact calculations (to a few μE{sub h} or less) with M = 128 in both cases. This rapid convergence is because the renormalization steps are used only for the interfragment electron correlation.
Hu, Weifeng
2015-01-01
We describe and extend the formalism of state-specific analytic density matrix renormalization group (DMRG) energy gradients, first used by Liu et al (J. Chem. Theor.Comput. 9, 4462 (2013)). We introduce a DMRG wavefunction maximum overlap following technique to facilitate state-specific DMRG excited state optimization. Using DMRG configuration interaction (DMRG-CI) gradients we relax the low-lying singlet states of a series of trans-polyenes up to C20H22. Using the relaxed excited state geometries as well as correlation functions, we elucidate the exciton, soliton, and bimagnon ("single-fission") character of the excited states, and find evidence for a planar conical intersection.
Parker, Shane M; Shiozaki, Toru
2014-12-07
We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave functions are described by complete or restricted active-space wave functions. Numerical results are shown on a benzene pentamer and a perylene diimide trimer. It is found that the truncation errors in our method decrease almost exponentially with respect to the number of renormalization states M, allowing for numerically exact calculations (to a few μE(h) or less) with M = 128 in both cases. This rapid convergence is because the renormalization steps are used only for the interfragment electron correlation.
Magic frequencies in atom-light interaction for precision probing of the density matrix
Givon, Menachem; Waxman, Amir; David, Tal; Groswasser, David; Japha, Yonathan; Folman, Ron
2013-01-01
We analyze theoretically and experimentally the existence of a {\\it magic frequency} for which the absorption of a linearly polarized light beam by vapor alkali atoms is independent of the population distribution among the Zeeman sub-levels and the angle between the beam and a magnetic field. The phenomenon originates from a peculiar cancelation of the contributions of higher moments of the atomic density matrix, and is described using the Wigner-Eckart theorem and inherent properties of Clebsch-Gordan coefficients. One important application is the robust measurement of the hyperfine population.
Spin Density Matrix Elements in exclusive production of ω mesons at Hermes
Marianski B.
2014-03-01
Full Text Available Spin density matrix elements have been determined for exclusive ω meson production on hydrogen and deuterium targets, in the kinematic region of 1.0 < Q2 < 10.0 GeV2, 3.0 < W < 6.3 GeV and –t' < 0.2 GeV2. The data, from which SDMEs are determined, were accumulated with the HERMES forward spectrometer during the running period of 1996 to 2007 using the 27.6 GeV electron or positron beam of HERA. A sizable contribution of unnatural parity exchange amplitudes is found for exclusive ω meson production.
Applying the Density Matrix Expansion with Coordinate-Space Chiral Interactions
Dyhdalo, A; Furnstahl, R J
2016-01-01
We apply the density matrix expansion (DME) at Hartree-Fock level with long-range chiral effective field theory interactions defined in coordinate space up to next-to-next-to-leading order. We consider chiral potentials both with and without explicit Delta isobars. The challenging algebra associated with applying the DME to three-nucleon forces is tamed using a new organization scheme, which will also facilitate generalizations. We include local regulators on the interactions to mitigate the effects of singular potentials on the DME couplings and simplify the optimization of generalized Skyrme-like functionals.
A new lattice Boltzmann equation to simulate density-driven convection of carbon dioxide
Allen, Rebecca
2013-01-01
The storage of CO2 in fluid-filled geological formations has been carried out for more than a decade in locations around the world. After CO2 has been injected into the aquifer and has moved laterally under the aquifer\\'s cap-rock, density-driven convection becomes an important transport process to model. However, the challenge lies in simulating this transport process accurately with high spatial resolution and low CPU cost. This issue can be addressed by using the lattice Boltzmann equation (LBE) to formulate a model for a similar scenario when a solute diffuses into a fluid and density differences lead to convective mixing. The LBE is a promising alternative to the traditional methods of computational fluid dynamics. Rather than discretizing the system of partial differential equations of classical continuum mechanics directly, the LBE is derived from a velocity-space truncation of the Boltzmann equation of classical kinetic theory. We propose an extension to the LBE, which can accurately predict the transport of dissolved CO2 in water, as a step towards fluid-filled porous media simulations. This is achieved by coupling two LBEs, one for the fluid flow and one for the convection and diffusion of CO2. Unlike existing lattice Boltzmann equations for porous media flow, our model is derived from a system of moment equations and a Crank-Nicolson discretization of the velocity-truncated Boltzmann equation. The forcing terms are updated locally without the need for additional central difference approximation. Therefore our model preserves all the computational advantages of the single-phase lattice Boltzmann equation and is formally second-order accurate in both space and time. Our new model also features a novel implementation of boundary conditions, which is simple to implement and does not suffer from the grid-dependent error that is present in the standard "bounce-back" condition. The significance of using the LBE in this work lies in the ability to efficiently
A new equation of state for better liquid density prediction of natural gas systems
Nwankwo, Princess C.
Equations of state formulations, modifications and applications have remained active research areas since the success of van der Waal's equation in 1873. The need for better reservoir fluid modeling and characterization is of great importance to petroleum engineers who deal with thermodynamic related properties of petroleum fluids at every stage of the petroleum "life span" from its drilling, to production through the wellbore, to transportation, metering and storage. Equations of state methods are far less expensive (in terms of material cost and time) than laboratory or experimental forages and the results are interestingly not too far removed from the limits of acceptable accuracy. In most cases, the degree of accuracy obtained, by using various EOS's, though not appreciable, have been acceptable when considering the gain in time. The possibility of obtaining an equation of state which though simple in form and in use, could have the potential of further narrowing the present existing bias between experimentally determined and popular EOS estimated results spurred the interest that resulted in this study. This research study had as its chief objective, to develop a new equation of state that would more efficiently capture the thermodynamic properties of gas condensate fluids, especially the liquid phase density, which is the major weakness of other established and popular cubic equations of state. The set objective was satisfied by a new semi analytical cubic three parameter equation of state, derived by the modification of the attraction term contribution to pressure of the van der Waal EOS without compromising either structural simplicity or accuracy of estimating other vapor liquid equilibria properties. The application of new EOS to single and multi-component light hydrocarbon fluids recorded far lower error values than does the popular two parameter, Peng-Robinson's (PR) and three parameter Patel-Teja's (PT) equations of state. Furthermore, this research
Mo, Yuxiang; Tao, Jianmin
2016-01-01
Recently, Tao and Mo proposed an accurate meta-generalized gradient approximation for the exchange-correlation energy. The exchange part is derived from the density matrix expansion, while the correlation part is obtained by improving the TPSS correlation in the low-density limit. To better understand this exchange functional, in this work, we combine the TM exchange with the original TPSS correlation, which we call TMTPSS, and make a systematic assessment on molecular properties. The test sets include the 223 G3/99 enthalpies of formation, 58 electron affinities, 8 proton affinities, 96 bond lengths, 82 harmonic frequencies, and 10 hydrogen-bonded molecular complexes. Our calculations show that the TMTPSS functional is competitive with or even more accurate than TM functional for some properties. In particular, it is the most accurate nonempirical semilocal DFT for the enthalpies of formation and harmonic vibrational frequencies, suggesting the robustness of TM exchange.
Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
Vanfleteren, Diederik; Bultinck, Patrick; Ayers, Paul W; Waroquier, Michel; 10.1063/1.3521493
2011-01-01
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the electron density) is extended to atomic weight matrices. These are constructed to be orthogonal projection operators on atomic subspaces, which has significant advantages in the interpretation of the bond contributions. In close analogy to the iterative Hirshfeld procedure, self-consistency is built in at the level of atomic charges and occupancies. The method is applied to a test set of about 67 molecules, representing various types of chemical binding. A close correlation is observed between the atomic charges and the Hirshfeld-I atomic charges.
Density matrix theory of transport and gain in quantum cascade lasers in a magnetic field
Savić, Ivana; Vukmirović, Nenad; Ikonić, Zoran; Indjin, Dragan; Kelsall, Robert W.; Harrison, Paul; Milanović, Vitomir
2007-10-01
A density matrix theory of electron transport and optical gain in quantum cascade lasers in an external magnetic field is formulated. Starting from a general quantum kinetic treatment, we describe the intraperiod and interperiod electron dynamics at the non-Markovian, Markovian, and Boltzmann approximation levels. Interactions of electrons with longitudinal optical phonons and classical light fields are included in the present description. The non-Markovian calculation for a prototype structure reveals a significantly different gain spectra in terms of linewidth and additional polaronic features in comparison to the Markovian and Boltzmann ones. Despite strongly controversial interpretations of the origin of the transport processes in the non-Markovian or Markovian and the Boltzmann approaches, they yield comparable values of the current densities.
Kota, V K B
2015-01-01
Embedded random matrix ensembles are generic models for describing statistical properties of finite isolated interacting quantum many-particle systems. For the simplest spinless systems, with say $m$ particles in $N$ single particle states and interacting via $k$-body interactions, we have EGUE($k$) and the embedding algebra is $U(N)$. A finite quantum system, induced by a transition operator, makes transitions from its states to the states of the same system or to those of another system. Examples are electromagnetic transitions (same initial and final systems), nuclear beta and double beta decay (different initial and final systems), particle addition to/removal from a given system and so on. Towards developing a complete statistical theory for transition strength densities, we have derived formulas for lower order bivariate moments of the strength densities generated by a variety of transition operators. For a spinless fermion system, using EGUE($k$) representation for Hamiltonian and an independent EGUE($...
Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions.
Changlani, Hitesh J; Zheng, Huihuo; Wagner, Lucas K
2015-09-14
We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body density matrices and energies of the ground and excited states, and thus we refer to the method as ab initio density matrix based downfolding. For benzene (a finite system), we find good agreement with experimentally available energy gaps without using any experimental inputs. For graphene, a two dimensional solid (extended system) with periodic boundary conditions, we find the effective on-site Hubbard U(∗)/t to be 1.3 ± 0.2, comparable to a recent estimate based on the constrained random phase approximation. For molecules, such parameterizations enable calculation of excited states that are usually not accessible within ground state approaches. For solids, the effective Hamiltonian enables large-scale calculations using techniques designed for lattice models.
Lehmhus, Dirk [ISIS Sensorial Materials Scientific Centre, University of Bremen (Germany); Baumeister, Joachim; Stutz, Lennart; Stoebener, Karsten [Fraunhofer IFAM Bremen (Germany); Schneider, Eduard [University of Bremen (Germany); Avalle, Massimiliano; Peroni, Lorenzo; Peroni, Marco [Dipartimento di Meccanica, Politecnico di Torino Vercelli (Italy)
2010-07-15
The study evaluates mechanical properties of APM particulate aluminum foams built up from adhesively bonded Al foam spheres. Foams of matrix alloy AlSi10 are compared, with PM AlSi7 foams used as reference. The influence of density is studied both for quasi-static and dynamic compressive loading in a range from {proportional_to}0.35 to 0.71 g cm{sup -3}. The effect of varying the bonding agent is evaluated for a single density and both strain rate levels by replacing the standard, high-strength epoxy-based adhesive with a polyamide of greatly increased ductility. The result is a clear shift of fracture events to higher strain levels, as well as the introduction of a strain-rate dependency of strength. (Abstract Copyright [2010], Wiley Periodicals, Inc.)
Transmission eigenvalue densities and moments in chaotic cavities from random matrix theory
Vivo, Pierpaolo [School of Information Systems, Computing and Mathematics, Brunel University, Uxbridge, Middlesex, UB8 3PH (United Kingdom); Vivo, Edoardo [Universita degli Studi di Parma, Dipartimento di Fisica Teorica, Viale GP Usberti n.7/A (Parco Area delle Scienze), Parma (Italy)
2008-03-28
We point out that the transmission eigenvalue density and higher order correlation functions in chaotic cavities for an arbitrary number of incoming and outgoing leads (N{sub 1}, N{sub 2}) are analytically known from the Jacobi ensemble of random matrix theory. Using this result and a simple linear statistic, we give an exact and non-perturbative expression for moments of the form ({lambda}{sup m}{sub 1}) for m > -|N{sub 1} - N{sub 2}| - 1 and {beta} = 2, thus improving the existing results in the literature. Secondly, we offer an independent derivation of the average density and higher order correlation function for {beta} = 2, 4 which does not make use of the orthogonal polynomials technique. This result may be relevant for an efficient numerical implementation avoiding determinants. (fast track communication)
Rohr, Daniel R; Pernal, Katarzyna; Gritsenko, Oleg V; Baerends, Evert Jan
2008-10-28
A recently proposed series of corrections to the earliest JK-only functionals has considerably improved the prospects of density matrix functional theory (DMFT). Still, the most advanced of these functionals (correction C3) requires a preselection of the terms in the pair density Gamma(r(1),r(2)) involving the bonding and antibonding natural orbitals (NOs) belonging to an electron pair bond. Ideally, a DMFT functional should only depend on the NOs and their occupation numbers, and we propose a functional with an occupation number driven weighing of terms in the pair density. These are formulated as "damping" for certain ranges of occupation numbers of the two-electron cumulant that arises in the expansion of the two-particle density matrix of the paradigmatic two-electron system. This automatic version of C3, which we denote AC3, provides the correct dissociation limit for electron pair bonds and it excellently reproduces the potential energy curves of the multireference configuration interaction (MRCI) method for the dissociation of the electron pair bond in the series of the ten-electron hydrides CH(4), NH(3), H(2)O, and HF. AC3 reproduces closely the experimental equilibrium distances and at R(e) it yields correlation energies of the ten-electron systems with an average error in the absolute values of only 3.3% compared to the MRCI values. We stress the importance of treatment of strong correlation cases (NO occupation numbers differing significantly from 2.0 and 0.0) by appropriate terms in the cumulant.
Li Chen; Yu-fang Xiang; Ke Wang; Qin Zhang; Rong-ni Du; Qiang Fu
2011-01-01
Three types of high-density polyethylene (HDPE) with different molecular weights (high, medium and Iow) were adopted to evaluate the influence of matrix molecular weight on the structure-property relation of injection-molded HDPE/mica composites through a combination of SEM, 2d-WAXS, DSC, DMA and tensile testing. Various structural factors including orientation, filler dispersion, interfacial interaction between HDPE and mica, etc., which can impact the macroscopic mechanics, were compared in detail among the three HDPE/mica composites. The transcrystallization of HDPE on the mica surface was observed and it exhibited strong matrix molecular weight dependence. Obvious transcrystalline structure was found in the composite with Iow molecular weight HDPE, whereas it was hard to be detected in the composites with increased HDPE molecular weight. The best reinforcement effect in the composite with low molecular weight HDPE can be understood as mainly due to substantially improved interracial adhesion between matrix and mica filler, which arises from the transerystallization mechanism.
Akune, Tadahiro; Sakamoto, Nobuyoshi
2009-03-01
In a multifilamentary wire proximity-currents between filaments show a close resemblance with the inter-grain current in a high-Tc superconductor. The critical current densities of the proximity-induced superconducting matrix Jcm can be estimated from measured twist-pitch dependence of magnetization and have been shown to follow the well-known scaling law of the pinning strength. The grained Bean model is applied on the multifilamentary wire to obtain Jcm, where the filaments are immersed in the proximity-induced superconducting matrix. Difference of the superconducting characteristics of the filament, the matrix and the filament content factor give a variety of deformation on the AC susceptibility curves. The computed AC susceptibility curves of multifilamentary wires using the grained Bean model are favorably compared with the experimental results. The values of Jcm estimated from the susceptibilities using the grained Bean model are comparable to those estimated from measured twist-pitch dependence of magnetization. The applicability of the grained Bean model on the multifilamentary wire is discussed in detail.
Akune, Tadahiro; Sakamoto, Nobuyoshi, E-mail: akune@te.kyusan-u.ac.j [Department of Electrical Engineering and Information Technology, Kyushu Sangyo University, 2-3-1 Matsukadai, Fukuoka 813-8503 (Japan)
2009-03-01
In a multifilamentary wire proximity-currents between filaments show a close resemblance with the inter-grain current in a high-T{sub c} superconductor. The critical current densities of the proximity-induced superconducting matrix J{sub cm} can be estimated from measured twist-pitch dependence of magnetization and have been shown to follow the well-known scaling law of the pinning strength. The grained Bean model is applied on the multifilamentary wire to obtain J{sub cm}, where the filaments are immersed in the proximity-induced superconducting matrix. Difference of the superconducting characteristics of the filament, the matrix and the filament content factor give a variety of deformation on the AC susceptibility curves. The computed AC susceptibility curves of multifilamentary wires using the grained Bean model are favorably compared with the experimental results. The values of J{sub cm} estimated from the susceptibilities using the grained Bean model are comparable to those estimated from measured twist-pitch dependence of magnetization. The applicability of the grained Bean model on the multifilamentary wire is discussed in detail.
New Matrix Lie Algebra, a Powerful Tool for Constructing Multi-component C-KdV Equation Hierarchy
无
2006-01-01
A set of new multi-component matrix Lie algebra is constructed, which is devoted to obtaining a new loop algebra A-2M. It follows that an isospectral problem is established. By making use of Tu scheme, a Liouville integrable multi-component hierarchy of soliton equations is generated, which possesses the multi-component Hamiltonian structures. As its reduction cases, the multi-component C-KdV hierarchy is given. Finally, the multi-component integrable coupling system of C-KdV hierarchy is presented through enlarging matrix spectral problem.
Thermal Equation of State of Iron: Constraint on the Density Deficit of Earth's Core
Fei, Y.; Murphy, C. A.; Shibazaki, Y.; Huang, H.
2013-12-01
The seismically inferred densities of Earth's solid inner core and the liquid outer core are smaller than the measured densities of solid hcp-iron and liquid iron, respectively. The inner core density deficit is significantly smaller than the outer core density deficit, implying different amounts and/or identities of light-elements incorporated in the inner and outer cores. Accurate measurements of the thermal equation-of-state of iron over a wide pressure and temperature range are required to precisely quantify the core density deficits, which are essential for developing a quantitative composition model for the core. The challenge has been evaluating the experimental uncertainties related to the choice of pressure scales and the sample environment, such as hydrostaticity at multi-megabar pressures and extreme temperatures. We have conducted high-pressure experiments on iron in MgO, NaCl, and Ne pressure media and obtained in-situ X-ray diffraction data up to 200 GPa at room temperature. Using inter-calibrated pressure scales including the MgO, NaCl, Ne, and Pt scales, we have produced a consistent compression curve of hcp-Fe at room temperature. We have also performed laser-heated diamond-anvil cell experiments on both Fe and Pt in a Ne pressure medium. The experiment was designed to quantitatively compare the thermal expansion of Fe and Pt in the same sample environment using Ne as the pressure medium. The thermal expansion data of hcp-Fe at high pressure were derived based on the thermal equation of state of Pt. Using the 300-K isothermal compression curve of iron derived from our static experiments as a constraint, we have developed a thermal equation of state of hcp-Fe that is consistent with the static P-V-T data of iron and also reproduces the shock wave Hugoniot data for pure iron. The thermodynamic model, based on both static and dynamic data, is further used to calculate the density and bulk sound velocity of liquid iron. Our results define the solid
Pan, Li-Long; Wang, Xian-Li; Wang, Xi-Ling; Zhu, Yi-Zhun
2014-12-12
The aim was to examine the role of exogenous hydrogen sulfide (H2S) on cardiac remodeling in post-myocardial infarction (MI) rats. MI was induced in rats by ligation of coronary artery. After treatment with sodium hydrosulfide (NaHS, an exogenous H2S donor, 56 μM/kg·day) for 42 days, the effects of NaHS on left ventricular morphometric features, echocardiographic parameters, heme oxygenase-1 (HO-1), matrix metalloproteinases-9 (MMP-9), type I and type III collagen, vascular endothelial growth factor (VEGF), CD34, and α-smooth muscle actin (α-SMA) in the border zone of infarct area were analyzed to elucidate the protective mechanisms of exogenous H2S on cardiac function and fibrosis. Forty-two days post MI, NaHS-treatment resulted in a decrease in myocardial fibrotic area in association with decreased levels of type I, type III collagen and MMP-9 and improved cardiac function. Meanwhile, NaHS administration significantly increased cystathionine γ-lyase (CSE), HO-1, α-SMA, and VEGF expression. This effect was accompanied by an increase in vascular density in the border zone of infarcted myocardium. Our results provided the strong evidences that exogenous H2S prevented cardiac remodeling, at least in part, through inhibition of extracellular matrix accumulation and increase in vascular density.
Li-Long Pan
2014-12-01
Full Text Available The aim was to examine the role of exogenous hydrogen sulfide (H2S on cardiac remodeling in post-myocardial infarction (MI rats. MI was induced in rats by ligation of coronary artery. After treatment with sodium hydrosulfide (NaHS, an exogenous H2S donor, 56 μM/kg·day for 42 days, the effects of NaHS on left ventricular morphometric features, echocardiographic parameters, heme oxygenase-1 (HO-1, matrix metalloproteinases-9 (MMP-9, type I and type III collagen, vascular endothelial growth factor (VEGF, CD34, and α-smooth muscle actin (α-SMA in the border zone of infarct area were analyzed to elucidate the protective mechanisms of exogenous H2S on cardiac function and fibrosis. Forty-two days post MI, NaHS-treatment resulted in a decrease in myocardial fibrotic area in association with decreased levels of type I, type III collagen and MMP-9 and improved cardiac function. Meanwhile, NaHS administration significantly increased cystathionine γ-lyase (CSE, HO-1, α-SMA, and VEGF expression. This effect was accompanied by an increase in vascular density in the border zone of infarcted myocardium. Our results provided the strong evidences that exogenous H2S prevented cardiac remodeling, at least in part, through inhibition of extracellular matrix accumulation and increase in vascular density.
A spin-adapted Density Matrix Renormalization Group algorithm for quantum chemistry
Sharma, Sandeep
2014-01-01
We extend the spin-adapted density matrix renormalization group (DMRG) algorithm of McCulloch and Gulacsi [Europhys. Lett.57, 852 (2002)] to quantum chemical Hamiltonians. This involves two key modifications to the non-spin-adapted DMRG algorithm: the use of a quasi-density matrix to ensure that the renormalised DMRG states are eigenvalues of $S^2$ , and the use of the Wigner-Eckart theorem to greatly reduce the overall storage and computational cost. We argue that the advantages of the spin-adapted DMRG algorithm are greatest for low spin states. Consequently, we also implement the singlet-embedding strategy of Nishino et al [Phys. Rev. E61, 3199 (2000)] which allows us to target high spin states as a component of a mixed system which is overall held in a singlet state. We evaluate our algorithm on benchmark calculations on the Fe$_2$S$_2$ and Cr$_2$ transition metal systems. By calculating the full spin ladder of Fe$_2$S$_2$ , we show that the spin-adapted DMRG algorithm can target very closely spaced spin ...
A state interaction spin-orbit coupling density matrix renormalization group method
Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic
2016-06-01
We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4]3-, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.
A state interaction spin-orbit coupling density matrix renormalization group method.
Sayfutyarova, Elvira R; Chan, Garnet Kin-Lic
2016-06-21
We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4](3-), determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.
Density matrix perturbation theory for magneto-optical response of periodic insulators
Lebedeva, Irina; Tokatly, Ilya; Rubio, Angel
2015-03-01
Density matrix perturbation theory offers an ideal theoretical framework for the description of response of solids to arbitrary electromagnetic fields. In particular, it allows to consider perturbations introduced by uniform electric and magnetic fields under periodic boundary conditions, though the corresponding potentials break the translational invariance of the Hamiltonian. We have implemented the density matrix perturbation theory in the open-source Octopus code on the basis of the efficient Sternheimer approach. The procedures for responses of different order to electromagnetic fields, including electric polarizability, orbital magnetic susceptibility and magneto-optical response, have been developed and tested by comparison with the results for finite systems and for wavefunction-based perturbation theory, which is already available in the code. Additional analysis of the orbital magneto-optical response is performed on the basis of analytical models. Symmetry limitations to observation of the magneto-optical response are discussed. The financial support from the Marie Curie Fellowship PIIF-GA-2012-326435 (RespSpatDisp) is gratefully acknowledged.
March, N.H
2002-12-30
The first-order density matrix {gamma}(r{sub 1},r{sub 2}) for the ground-state of a model two-electron atom is explicitly constructed from the electron density {rho}(r). The model has harmonic confinement plus interparticle harmonic interactions. {gamma}(r{sub 1},r{sub 2}) and {rho}(r) are related non-locally, even though no density gradients and no quadratures appear.
Shamloo, Amir; Mohammadaliha, Negar; Heilshorn, Sarah C; Bauer, Amy L
2016-04-01
A thorough understanding of determining factors in angiogenesis is a necessary step to control the development of new blood vessels. Extracellular matrix density is known to have a significant influence on cellular behaviors and consequently can regulate vessel formation. The utilization of experimental platforms in combination with numerical models can be a powerful method to explore the mechanisms of new capillary sprout formation. In this study, using an integrative method, the interplay between the matrix density and angiogenesis was investigated. Owing the fact that the extracellular matrix density is a global parameter that can affect other parameters such as pore size, stiffness, cell-matrix adhesion and cross-linking, deeper understanding of the most important biomechanical or biochemical properties of the ECM causing changes in sprout morphogenesis is crucial. Here, we implemented both computational and experimental methods to analyze the mechanisms responsible for the influence of ECM density on the sprout formation that is difficult to be investigated comprehensively using each of these single methods. For this purpose, we first utilized an innovative approach to quantify the correspondence of the simulated collagen fibril density to the collagen density in the experimental part. Comparing the results of the experimental study and computational model led to some considerable achievements. First, we verified the results of the computational model using the experimental results. Then, we reported parameters such as the ratio of proliferating cells to migrating cells that was difficult to obtain from experimental study. Finally, this integrative system led to gain an understanding of the possible mechanisms responsible for the effect of ECM density on angiogenesis. The results showed that stable and long sprouts were observed at an intermediate collagen matrix density of 1.2 and 1.9 mg/ml due to a balance between the number of migrating and proliferating
Waleed M. Abd-Elhameed
2016-09-01
Full Text Available Herein, two numerical algorithms for solving some linear and nonlinear fractional-order differential equations are presented and analyzed. For this purpose, a novel operational matrix of fractional-order derivatives of Fibonacci polynomials was constructed and employed along with the application of the tau and collocation spectral methods. The convergence and error analysis of the suggested Fibonacci expansion were carefully investigated. Some numerical examples with comparisons are presented to ensure the efficiency, applicability and high accuracy of the proposed algorithms. Two accurate semi-analytic polynomial solutions for linear and nonlinear fractional differential equations are the result.
Emran Tohidi
2016-01-01
Full Text Available This article contributes a matrix approach by using Taylor approximation to obtain the numerical solution of one-dimensional time-dependent parabolic partial differential equations (PDEs subject to nonlocal boundary integral conditions. We first impose the initial and boundary conditions to the main problems and then reach to the associated integro-PDEs. By using operational matrices and also the completeness of the monomials basis, the obtained integro-PDEs will be reduced to the generalized Sylvester equations. For solving these algebraic systems, we apply a famous technique in Krylov subspace iterative methods. A numerical example is considered to show the efficiency of the proposed idea.
Bartels, Robert E.
2002-01-01
A variable order method of integrating initial value ordinary differential equations that is based on the state transition matrix has been developed. The method has been evaluated for linear time variant and nonlinear systems of equations. While it is more complex than most other methods, it produces exact solutions at arbitrary time step size when the time variation of the system can be modeled exactly by a polynomial. Solutions to several nonlinear problems exhibiting chaotic behavior have been computed. Accuracy of the method has been demonstrated by comparison with an exact solution and with solutions obtained by established methods.
Almgren, Ann S.; Bell, John B.; Colella, Phillip; Howell, Louis H.; Welcome, Michael L.
1998-05-01
In this paper we present a method for solving the equations governing time-dependent, variable density incompressible flow in two or three dimensions on an adaptive hierarchy of grids. The method is based on a projection formulation in which we first solve advection-diffusion equations to predict intermediate velocities, and then project these velocities onto a space of approximately divergence-free vector fields. Our treatment of the first step uses a specialized second-order upwind method for differencing the nonlinear convection terms that provides a robust treatment of these terms suitable for inviscid and high Reynolds number flow. Density and other scalars are advected in such a way as to maintain conservation, if appropriate, and free-stream preservation. Our approach to adaptive refinement uses a nested hierarchy of logically-rectangular girds with simultaneous refinement of the girds in both space and time. The integration algorithm on the grid hierarchy is a recursive procedure in which coarse grids are advanced in time, fine grids are advanced multiple steps to reach the same time as the coarse grids and the data at different levels are then synchronized. The single grid algorithm is described briefly, but the emphasis here is on the time-stepping procedure for the adaptive hierarchy. Numerical examples are presented to demonstrate the algorithms's accuracy and convergence properties, and illustrate the behavior of the method. An additional example demonstrates the performance of the method on a more realistic problem, namely, a three-dimensional variable density shear layer.
Xinzhi Liu
1998-01-01
Full Text Available This paper studies a class of high order delay partial differential equations. Employing high order delay differential inequalities, several oscillation criteria are established for such equations subject to two different boundary conditions. Two examples are also given.
Non-formation of vacuum states for Navier-Stokes equations with density-dependent viscosity
无
2007-01-01
We consider the Cauchy problem, free boundary problem and piston problem for one-dimensional compressible Navier-Stokes equations with density-dependent viscosity. Using the reduction to absurdity method, we prove that the weak solutions to these systems do not exhibit vacuum states, provided that no vacuum states are present initially. The essential requirements on the solutions are that the mass and energy of the fluid are locally integrable at each time, and the Lloc1-norm of the velocity gradient is locally integrable in time.
Tracing the equation of state and the density of the cosmological constant along z
Espana-Bonet, Cristina; Ruiz-Lapuente, Pilar, E-mail: cespana@am.ub.es, E-mail: pilar@am.ub.es [Departament of Astronomy, University of Barcelona, CER en Astrofisica, Fisica de Particules i Cosmologia i, Institut de Ciencies del Cosmos, Universitat de Barcelona ICCUB, Diagonal 647, Barcelona E-08028 (Spain)
2008-02-15
We investigate the equation of state w(z) in a non-parametric form using the latest compilations of the luminosity distance from SNe Ia at high z. We combine the inverse problem approach with a Monte Carlo method to scan the space of priors. In the light of the latest high redshift supernova data sets, we reconstruct w(z). A comparison between a sample including the latest results at z>1 and a sample without those results shows the improvement achieved through observations of very high z supernovae. We present the prospects for measuring the variation of dark energy density along z by this method.
Tracing the equation of state and the density of cosmological constant along z
Espana-Bonet, Cristina
2008-01-01
We investigate the equation of state w(z) in a non-parametric form using the latest compilations of distance luminosity from SNe Ia at high z. We combine the inverse problem approach with a Monte Carlo to scan the space of priors. On the light of these high redshift supernova data sets, we reconstruct w(z). A comparison between a sample including the latest results at z>1 and a sample without those results show the improvement achieved by observations of very high z supernovae. We present the prospects to measure the variation of dark energy density along z by this method.
Qin, Mingpu; Zhang, Shiwei
2016-01-01
The vast majority of quantum Monte Carlo (QMC) calculations in interacting fermion systems require a constraint to control the sign problem. The constraint involves an input trial wave function which restricts the random walks. We introduce a systematically improvable constraint which relies on the fundamental role of the density or one-body density matrix. An independent-particle calculation is coupled to an auxiliary-field QMC calculation. The independent-particle solution is used as the constraint in QMC, which then produces the input density or density matrix for the next iteration. The constraint is optimized by the self-consistency between the many-body and independent-particle calculations. The approach is demonstrated in the two-dimensional Hubbard model by accurately determining the spin densities when collective modes separated by tiny energy scales are present in the magnetic and charge correlations. Our approach also provides an ab initio way to predict effective "U" parameters for independent-par...
Kajzer-Bonk, Joanna; Skórka, Piotr; Nowicki, Piotr; Bonk, Maciej; Król, Wiesław; Szpiłyk, Damian; Woyciechowski, Michal
2016-01-01
The type of matrix, the landscape surrounding habitat patches, may determine the distribution and function of local populations. However, the matrix is often heterogeneous, and its various components may differentially contribute to metapopulation processes at different spatial scales, a phenomenon that has rarely been investigated. The aim of this study was to estimate the relative importance of matrix composition and spatial scale, habitat quality, and management intensity on the occurrence and density of local populations of two endangered large blue butterflies: Phengaris teleius and P. nausithous. Presence and abundance data were assessed over two years, 2011-12, in 100 local patches within two heterogeneous regions (near Kraków and Tarnów, southern Poland). The matrix composition was analyzed at eight spatial scales. We observed high occupancy rates in both species, regions and years. With the exception of area and isolation, almost all of the matrix components contributed to Phengaris sp. densities. The different matrix components acted at different spatial scales (grassland cover within 4 and 3 km, field cover within 0.4 and 0.3 km and water cover within 4 km radii for P. teleius and P. nausithous, respectively) and provided the highest independent contribution to the butterfly densities. Additionally, the effects of a 0.4 km radius of forest cover and a food plant cover on P. teleius, and a 1 km radius of settlement cover and management intensity on P. nausithous densities were observed. Contrary to former studies we conclude that the matrix heterogeneity and spatial scale rather than general matrix type are of relevance for densities of butterflies. Conservation strategies for these umbrella species should concentrate on maintaining habitat quality and managing matrix composition at the most appropriate spatial scales.
Wu, Yue; Bamgbade, Babatunde A.; Burgess, Ward A.; Tapriyal, Deepak; Baled, Hseen O.; Enick, Robert M.; McHugh, Mark A.
2013-10-01
The necessity of exploring ultradeep reservoirs requires the accurate prediction of hydrocarbon density data at extreme temperatures and pressures. In this study, three equations of state (EoS) models, Peng-Robinson (PR), high-temperature high-pressure volume-translated PR (HTHP VT-PR), and perturbed-chain statistical associating fluid theory (PC-SAFT) EoS are used to predict the density data for hydrocarbons in ultradeep reservoirs at temperatures to 523 K and pressures to 275 MPa. The calculated values are compared with experimental data. The results show that the HTHP VT-PR EoS and PC-SAFT EoS always perform better than the regular PR EoS for all the investigated hydrocarbons.
On polynomial solutions to Fokker-Planck and sinked density evolution equations
Zuparic, Mathew
2015-04-01
We analytically solve for the time dependent solutions of various density evolution models. With specific forms of the diffusion, drift and sink coefficients, the eigenfunctions can be expressed in terms of hypergeometric functions. We obtain the relevant discrete and continuous spectra for the eigenfunctions. With non-zero sink terms the discrete spectra eigenfunctions are generalizations of well known orthogonal polynomials: the so-called associated-Laguerre, Bessel, Fisher-Snedecor and Romanovski functions. We use MacRobert’s proof to obtain closed form expressions for the continuous normalization of the Romanovski density function. Finally, we apply our results to obtain the analytical solutions associated with the Bertalanffy-Richards-Langevin equation.
One plus two-body random matrix ensembles with parity: Density of states and parity ratios
Vyas, Manan; Srivastava, P C
2011-01-01
One plus two-body embedded Gaussian orthogonal ensemble of random matrices with parity [EGOE(1+2)-$\\pi$] generated by a chaos producing two-body interaction in the presence of a mean-field, for spinless identical fermion systems, is defined in terms of two mixing parameters and a gap between the positive $(\\pi=+)$ and negative $(\\pi=-)$ parity single particle (sp) states. Numerical calculations are used to demonstrate, using realistic values of the mixing parameters appropriate for some nuclei, that this ensemble generates Gaussian form (with corrections) for fixed parity eigenvalue densities (i.e. state densities). The random matrix model also generates many features in parity ratios of state densities that are similar to those predicted by a method based on the Fermi-gas model for nuclei. We have also obtained a simple formula for the spectral variances defined over fixed-$(m_1,m_2)$ spaces, where $m_1$ is the number of fermions in the $+$ve parity sp states and $m_2$ is the number of fermions in the $-$ve ...
Quantum and classical correlations for a two-qubit X structure density matrix
Ding Bang-Fu; Wang Xiao-Yun; Zhao He-Ping
2011-01-01
We derive explicit expressions for quantum discord and classical correlation for an X structure density matrix.Based on the characteristics of the expressions,the quantum discord and the classical correlation are easily obtained and compared under different initial conditions using a novel analytical method.We explain the relationships among quantum discord,classical correlation,and entanglement,and further find that the quantum discord is not always larger than the entanglement measured by concurrence in a general two-qubit X state.The new method,which is different from previous approaches,has certain guiding significance for analysing quantum discord and classical correlation of a two-qubit X state,such as a mixed state.
Evaluation of the thermodynamics of a four level system using canonical density matrix method
Awoga Oladunjoye A.
2013-02-01
Full Text Available We consider a four-level system with two subsystems coupled by weak interaction. The system is in thermal equilibrium. The thermodynamics of the system, namely internal energy, free energy, entropy and heat capacity, are evaluated using the canonical density matrix by two methods. First by Kronecker product method and later by treating the subsystems separately and then adding the evaluated thermodynamic properties of each subsystem. It is discovered that both methods yield the same result, the results obey the laws of thermodynamics and are the same as earlier obtained results. The results also show that each level of the subsystems introduces a new degree of freedom and increases the entropy of the entire system. We also found that the four-level system predicts a linear relationship between heat capacity and temperature at very low temperatures just as in metals. Our numerical results show the same trend.
A practical guide to density matrix embedding theory in quantum chemistry
Wouters, Sebastian; Sun, Qiming; Chan, Garnet Kin-Lic
2016-01-01
Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In this work, we give a practically oriented and explicit description of the numerical and theoretical formulation of DMET. We also describe in detail how to perform self-consistent DMET optimizations. We explore different embedding strategies with and without a self-consistency condition in hydrogen rings, beryllium rings, and a sample S$_{\\text{N}}$2 reaction. The source code for the calculations in this work can be obtained from \\url{https://github.com/sebwouters/qc-dmet}.
Accelerating selected columns of the density matrix computations via approximate column selection
Damle, Anil; Ying, Lexing
2016-01-01
Localized representation of the Kohn-Sham subspace plays an important role in quantum chemistry and materials science. The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a simple and robust procedure for finding a localized representation of a set of Kohn-Sham orbitals from an insulating system. The SCDM method allows the direct construction of a well conditioned (or even orthonormal) and localized basis for the Kohn-Sham subspace. The SCDM procedure avoids the use of an optimization procedure and does not depend on any adjustable parameters. The most computationally expensive step of the SCDM method is a column pivoted QR factorization that identifies the important columns for constructing the localized basis set. In this paper, we develop a two stage approximate column selection strategy to find the important columns at much lower computational cost. We demonstrate the effectiveness of this process using a dissociation process of a BH$_{3}...
Self-consistent RPA and the time-dependent density matrix approach
Schuck, P. [Institut de Physique Nucleaire, Orsay (France); CNRS et Universite Joseph Fourier, Laboratoire de Physique et Modelisation des Milieux Condenses, Grenoble (France); Tohyama, M. [Kyorin University School of Medicine, Mitaka, Tokyo (Japan)
2016-10-15
The time-dependent density matrix (TDDM) or BBGKY (Bogoliubov, Born, Green, Kirkwood, Yvon) approach is decoupled and closed at the three-body level in finding a natural representation of the latter in terms of a quadratic form of two-body correlation functions. In the small amplitude limit an extended RPA coupled to an also extended second RPA is obtained. Since including two-body correlations means that the ground state cannot be a Hartree-Fock state, naturally the corresponding RPA is upgraded to Self-Consistent RPA (SCRPA) which was introduced independently earlier and which is built on a correlated ground state. SCRPA conserves all the properties of standard RPA. Applications to the exactly solvable Lipkin and the 1D Hubbard models show good performances of SCRPA and TDDM. (orig.)
Transfer and reconstruction of the density matrix in off-axis electron holography.
Röder, Falk; Lubk, Axel
2014-11-01
The reduced density matrix completely describes the quantum state of an electron scattered by an object in transmission electron microscopy. However, the detection process restricts access to the diagonal elements only. The off-diagonal elements, determining the coherence of the scattered electron, may be obtained from electron holography. In order to extract the influence of the object from the off-diagonals, however, a rigorous consideration of the electron microscope influences like aberrations of the objective lens and the Möllenstedt biprism in the presence of partial coherence is required. Here, we derive a holographic transfer theory based on the generalization of the transmission cross-coefficient including all known holographic phenomena. We furthermore apply a particular simplification of the theory to the experimental analysis of aloof beam electrons scattered by plane silicon surfaces.
Lectures on light nonlinear and quantum optics using the density matrix
Rand, Stephen C.
2016-01-01
This book bridges the gap between introductory quantum mechanics and the research front of modern optics and scientific fields that make use of light. While suitable as a reference for the specialist in quantum optics, it also targets non-specialists from other disciplines who need to understand light and its uses in research. It introduces a single analytic tool, the density matrix, to analyze complex optical phenomena encountered in traditional as well as cross-disciplinary research. It moves swiftly in a tight sequence from elementary to sophisticated topics in quantum optics, including optical tweezers, laser cooling, coherent population transfer, optical magnetism, electromagnetically induced transparency, squeezed light, and cavity quantum electrodynamics. A systematic approach starts with the simplest systems—stationary two-level atoms—then introduces atomic motion, adds more energy levels, and moves on to discuss first-, second-, and third-order coherence effects that are the basis for analyzing n...
Freitag, Leon; Knecht, Stefan; Angeli, Celestino; Reiher, Markus
2017-02-14
We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decomposition of the two-electron repulsion integrals (CD-DMRG-NEVPT2). With a parameter-free multireference perturbation theory approach at hand, the latter allows us to efficiently describe static and dynamic correlation in large molecular systems. We demonstrate the applicability of CD-DMRG-NEVPT2 for spin-state energetics of spin-crossover complexes involving calculations with more than 1000 atomic basis functions. We first assess, in a study of a heme model, the accuracy of the strongly and partially contracted variant of CD-DMRG-NEVPT2 before embarking on resolving a controversy about the spin ground state of a cobalt tropocoronand complex.
Ghosh, Debashree; Hachmann, Johannes; Yanai, Takeshi; Chan, Garnet Kin-Lic
2008-04-01
In previous work we have shown that the density matrix renormalization group (DMRG) enables near-exact calculations in active spaces much larger than are possible with traditional complete active space algorithms. Here, we implement orbital optimization with the DMRG to further allow the self-consistent improvement of the active orbitals, as is done in the complete active space self-consistent field (CASSCF) method. We use our resulting DMRG-CASSCF method to study the low-lying excited states of the all-trans polyenes up to C24H26 as well as β-carotene, correlating with near-exact accuracy the optimized complete π-valence space with up to 24 active electrons and orbitals, and analyze our results in the light of the recent discovery from resonance Raman experiments of new optically dark states in the spectrum.
Hu, Weifeng; Chan, Garnet Kin-Lic
2015-07-14
We describe and extend the formalism of state-specific analytic density matrix renormalization group (DMRG) energy gradients, first used by Liu et al. [J. Chem. Theor. Comput. 2013, 9, 4462]. We introduce a DMRG wave function maximum overlap following technique to facilitate state-specific DMRG excited-state optimization. Using DMRG configuration interaction (DMRG-CI) gradients, we relax the low-lying singlet states of a series of trans-polyenes up to C20H22. Using the relaxed excited-state geometries, as well as correlation functions, we elucidate the exciton, soliton, and bimagnon ("single-fission") character of the excited states, and find evidence for a planar conical intersection.
Mukhopadhyay, S.; Ramasesha, S.
2009-08-01
We have used the density matrix renormalization group (DMRG) method to study the linear and nonlinear optical responses of first generation nitrogen based dendrimers with donor acceptor groups. We have employed Pariser-Parr-Pople Hamiltonian to model the interacting π electrons in these systems. Within the DMRG method we have used an innovative scheme to target excited states with large transition dipole to the ground state. This method reproduces exact optical gaps and polarization in systems where exact diagonalization of the Hamiltonian is possible. We have used a correction vector method which tacitly takes into account the contribution of all excited states, to obtain the ground state polarizibility, first hyperpolarizibility, and two photon absorption cross sections. We find that the lowest optical excitations as well as the lowest excited triplet states are localized. It is interesting to note that the first hyperpolarizibility saturates more rapidly with system size compared to linear polarizibility unlike that of linear polyenes.
Mukhopadhyay, S; Ramasesha, S
2009-08-21
We have used the density matrix renormalization group (DMRG) method to study the linear and nonlinear optical responses of first generation nitrogen based dendrimers with donor acceptor groups. We have employed Pariser-Parr-Pople Hamiltonian to model the interacting pi electrons in these systems. Within the DMRG method we have used an innovative scheme to target excited states with large transition dipole to the ground state. This method reproduces exact optical gaps and polarization in systems where exact diagonalization of the Hamiltonian is possible. We have used a correction vector method which tacitly takes into account the contribution of all excited states, to obtain the ground state polarizibility, first hyperpolarizibility, and two photon absorption cross sections. We find that the lowest optical excitations as well as the lowest excited triplet states are localized. It is interesting to note that the first hyperpolarizibility saturates more rapidly with system size compared to linear polarizibility unlike that of linear polyenes.
Pižorn, Iztok; Verstraete, Frank
2012-02-10
The numerical renormalization group (NRG) is rephrased as a variational method with the cost function given by the sum of all the energies of the effective low-energy Hamiltonian. This allows us to systematically improve the spectrum obtained by NRG through sweeping. The ensuing algorithm has a lot of similarities to the density matrix renormalization group (DMRG) when targeting many states, and this synergy of NRG and DMRG combines the best of both worlds and extends their applicability. We illustrate this approach with simulations of a quantum spin chain and a single impurity Anderson model where the accuracy of the effective eigenstates is greatly enhanced as compared to the NRG, especially in the transition to the continuum limit.
Turning reduced density matrix theory into a practical tool for studying the Mott transition
Pernal, Katarzyna
2015-11-01
Strongly correlated systems pose a challenge for theoretical methods based on an independent electron approximation. Such methods struggle to predict a nonzero gap in Mott insulators or to capture the correct physics of the insulator-to-metal phase transition in strongly correlated materials. In a recent paper by Shinohara et al (2015 New J. Phys. 17 093038) it is shown that strongly correlated materials and correct descriptions of their phase transitions are within the reach of reduced density matrix functional theory (RDMFT) approximations. For a doping-induced phase transition, not only is a satisfactory agreement with experimental spectra found for NiO but it is also shown that the physical picture of the observed Mott transition stays in line with more computationally demanding many-body theories. This is an important step toward providing an RDMFT-based computation tool for studying strongly correlated materials.
Influence of the Matrix Grain Size on the Apparent Density and Bending Strength of Sand Cores
Dańko R.
2017-03-01
Full Text Available The results of investigations of the influence of the matrix grain sizes on properties of cores made by the blowing method are presented in the hereby paper. Five kinds of matrices, differing in grain size compositions, determined by the laser diffraction method in the Analysette 22NanoTec device, were applied in investigations. Individual kinds of matrices were used for making core sands in the Cordis technology. From these sands the shaped elements, for determining the apparent density of compacted sands and their bending strength, were made by the blowing method. The shaped elements (cores were made at shooting pressures being 3, 4 and 5 atn. The bending strength of samples were determined directly after their preparation and after the storing time of 1 hour.
A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry.
Wouters, Sebastian; Jiménez-Hoyos, Carlos A; Sun, Qiming; Chan, Garnet K-L
2016-06-14
Density matrix embedding theory (DMET) (Knizia, G.; Chan, G. K.-L. Phys. Rev. Lett. 2012, 109, 186404) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In this work, we give a practically oriented and explicit description of the numerical and theoretical formulation of DMET. We also describe in detail how to perform self-consistent DMET optimizations. We explore different embedding strategies with and without a self-consistency condition in hydrogen rings, beryllium rings, and a sample SN2 reaction. The source code for the calculations in this work can be obtained from https://github.com/sebwouters/qc-dmet .
Accurate high-harmonic spectra from time-dependent two-particle reduced density matrix theory
Lackner, Fabian; Sato, Takeshi; Ishikawa, Kenichi L; Burgdörfer, Joachim
2016-01-01
The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger systems. In this paper we present a fully three-dimensional implementation of the time-dependent two-particle reduced density matrix (TD-2RDM) method for many-electron atoms. We benchmark this approach by a comparison with multi-configurational time-dependent Hartree-Fock (MCTDHF) results for the harmonic spectra of beryllium and neon. We show that the TD-2RDM is very well-suited to describe the non-linear atomic response and to reveal the influence of electron-correlation effects.
Freitag, Leon; Angeli, Celestino; Reiher, Markus
2016-01-01
We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decomposition of the two-electron repulsion integrals (CD-DMRG-NEVPT2). With a parameter-free multireference perturbation theory approach at hand, the latter allows us to efficiently describe static and dynamic correlation in large molecular systems. We demonstrate the applicability of CD-DMRG-NEVPT2 for spin-state energetics of spin-crossover complexes involving calculations with more than 1000 atomic basis functions. We first assess in a study of a heme model the accuracy of the strongly- and partially-contracted variant of CD-DMRG-NEVPT2 before embarking on resolving a controversy about the spin ground state of a cobalt tropocoronand complex.
Low-density, high-strength intermetallic matrix composites by XD (trademark) synthesis
Kumar, K. S.; Dipietro, M. S.; Brown, S. A.; Whittenberger, J. D.
1991-01-01
A feasibility study was conducted to evaluate the potential of particulate composites based on low-density, L1(sub 2) trialuminide matrices for high-temperature applications. The compounds evaluated included Al22Fe3Ti8 (as a multiphase matrix), Al67Ti25Cr8, and Al66Ti25Mn9. The reinforcement consisted of TiB2 particulates. The TiB2 composites were processed by ingot and powder metallurgy techniques. Microstructural characterization and mechanical testing were performed in the hot-pressed and hot-isostatic-pressed condition. The casting were sectioned and isothermally forged into pancakes. All the materials were tested in compression as a function of temperature, and at high temperatures as a function of strain rate. The test results are discussed.
A Convergent Staggered Scheme for the Variable Density Incompressible Navier-Stokes Equations
Latché, Jean-Claude
2016-01-01
In this paper, we analyze a scheme for the time-dependent variable density Navier-Stokes equations. The algorithm is implicit in time, and the space approximation is based on a low-order staggered non-conforming finite element, the so-called Rannacher-Turek element. The convection term in the momentum balance equation is discretized by a finite volume technique, in such a way that a solution obeys a discrete kinetic energy balance, and the mass balance is approximated by an upwind finite volume method. We first show that the scheme preserves the stability properties of the continuous problem (L $\\infty$-estimate for the density, L $\\infty$ (L 2)-and L 2 (H 1)-estimates for the velocity), which yields, by a topological degree technique, the existence of a solution. Then, invoking compactness arguments and passing to the limit in the scheme, we prove that any sequence of solutions (obtained with a sequence of discretizations the space and time step of which tend to zero) converges up to the extraction of a subs...
Dayasindhu Dey
2016-11-01
Full Text Available The Density Matrix Renormalization Group (DMRG is a state-of-the-art numerical technique for a one dimensional quantum many-body system; but calculating accurate results for a system with Periodic Boundary Condition (PBC from the conventional DMRG has been a challenging job from the inception of DMRG. The recent development of the Matrix Product State (MPS algorithm gives a new approach to find accurate results for the one dimensional PBC system. The most efficient implementation of the MPS algorithm can scale as O(p x m^3, where p can vary from 4 to m^2. In this paper, we propose a new DMRG algorithm, which is very similar to the conventional DMRG and gives comparable accuracy to that of MPS. The computation effort of the new algorithm goes as O(m^3 and the conventional DMRG code can be easily modified for the new algorithm. Received: 2 August 2016, Accepted: 12 October 2016; Edited by: K. Hallberg; DOI: http://dx.doi.org/10.4279/PIP.080006 Cite as: D Dey, D Maiti, M Kumar, Papers in Physics 8, 080006 (2016
Accurate variational electronic structure calculations with the density matrix renormalization group
Wouters, Sebastian
2014-01-01
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. The underlying matrix product state (MPS) ansatz is a low-rank decomposition of the full configuration interaction tensor. The virtual dimension of the MPS controls the size of the corner of the many-body Hilbert space that can be reached. Whereas the MPS ansatz will only yield an efficient description for noncritical one-dimensional systems, it can still be used as a variational ansatz for other finite-size systems. Rather large virtual dimensions are then required. The two most important aspects to reduce the corresponding computational cost are a proper choice and ordering of the active space orbitals, and the exploitation of the symmetry group of the Hamiltonian. By taking care of both aspects, DMRG becomes an efficient replacement for exact diagonalization in quantum chemistry. DMRG and Hartree-Fock theory have an analogous structure. The former can be interpreted a...
Nakatani, Naoki; Wouters, Sebastian; Van Neck, Dimitri; Chan, Garnet Kin-Lic
2014-01-14
Linear response theory for the density matrix renormalization group (DMRG-LRT) was first presented in terms of the DMRG renormalization projectors [J. J. Dorando, J. Hachmann, and G. K.-L. Chan, J. Chem. Phys. 130, 184111 (2009)]. Later, with an understanding of the manifold structure of the matrix product state (MPS) ansatz, which lies at the basis of the DMRG algorithm, a way was found to construct the linear response space for general choices of the MPS gauge in terms of the tangent space vectors [J. Haegeman, J. I. Cirac, T. J. Osborne, I. Pižorn, H. Verschelde, and F. Verstraete, Phys. Rev. Lett. 107, 070601 (2011)]. These two developments led to the formulation of the Tamm-Dancoff and random phase approximations (TDA and RPA) for MPS. This work describes how these LRTs may be efficiently implemented through minor modifications of the DMRG sweep algorithm, at a computational cost which scales the same as the ground-state DMRG algorithm. In fact, the mixed canonical MPS form implicit to the DMRG sweep is essential for efficient implementation of the RPA, due to the structure of the second-order tangent space. We present ab initio DMRG-TDA results for excited states of polyenes, the water molecule, and a [2Fe-2S] iron-sulfur cluster.
Nakatani, Naoki; Wouters, Sebastian; Van Neck, Dimitri; Chan, Garnet Kin-Lic
2014-01-01
Linear response theory for the density matrix renormalization group (DMRG-LRT) was first presented in terms of the DMRG renormalization projectors [J. J. Dorando, J. Hachmann, and G. K.-L. Chan, J. Chem. Phys. 130, 184111 (2009)]. Later, with an understanding of the manifold structure of the matrix product state (MPS) ansatz, which lies at the basis of the DMRG algorithm, a way was found to construct the linear response space for general choices of the MPS gauge in terms of the tangent space vectors [J. Haegeman, J. I. Cirac, T. J. Osborne, I. Pižorn, H. Verschelde, and F. Verstraete, Phys. Rev. Lett. 107, 070601 (2011)]. These two developments led to the formulation of the Tamm-Dancoff and random phase approximations (TDA and RPA) for MPS. This work describes how these LRTs may be efficiently implemented through minor modifications of the DMRG sweep algorithm, at a computational cost which scales the same as the ground-state DMRG algorithm. In fact, the mixed canonical MPS form implicit to the DMRG sweep is essential for efficient implementation of the RPA, due to the structure of the second-order tangent space. We present ab initio DMRG-TDA results for excited states of polyenes, the water molecule, and a [2Fe-2S] iron-sulfur cluster.
Andrews, Lester
2004-02-20
Metal hydrides are of considerable importance in chemical synthesis as intermediates in catalytic hydrogenation reactions. Transition metal atoms react with dihydrogen to produce metal dihydrides or dihydrogen complexes and these may be trapped in solid matrix samples for infrared spectroscopic study. The MH(2) or M(H(2)) molecules so formed react further to form higher MH(4), (H(2))MH(2), or M(H(2))(2), and MH(6), (H(2))(2)MH(2), or M(H(2))(3) hydrides or complexes depending on the metal. In this critical review these transition metal and dihydrogen reaction products are surveyed for Groups 3 though 12 and the contrasting behaviour in Groups 6 and 10 is discussed. Minimum energy structures and vibrational frequencies predicted by Density Functional Theory agree with the experimental results, strongly supporting the identification of novel binary transition metal hydride species, which the matrix-isolation method is well-suited to investigate. 104 references are cited.
Huo, P; Coker, D F
2010-11-14
Rather than incoherent hopping between chromophores, experimental evidence suggests that the excitation energy transfer in some biological light harvesting systems initially occurs coherently, and involves coherent superposition states in which excitation spreads over multiple chromophores separated by several nanometers. Treating such delocalized coherent superposition states in the presence of decoherence and dissipation arising from coupling to an environment is a significant challenge for conventional theoretical tools that either use a perturbative approach or make the Markovian approximation. In this paper, we extend the recently developed iterative linearized density matrix (ILDM) propagation scheme [E. R. Dunkel et al., J. Chem. Phys. 129, 114106 (2008)] to study coherent excitation energy transfer in a model of the Fenna-Matthews-Olsen light harvesting complex from green sulfur bacteria. This approach is nonperturbative and uses a discrete path integral description employing a short time approximation to the density matrix propagator that accounts for interference between forward and backward paths of the quantum excitonic system while linearizing the phase in the difference between the forward and backward paths of the environmental degrees of freedom resulting in a classical-like treatment of these variables. The approach avoids making the Markovian approximation and we demonstrate that it successfully describes the coherent beating of the site populations on different chromophores and gives good agreement with other methods that have been developed recently for going beyond the usual approximations, thus providing a new reliable theoretical tool to study coherent exciton transfer in light harvesting systems. We conclude with a discussion of decoherence in independent bilinearly coupled harmonic chromophore baths. The ILDM propagation approach in principle can be applied to more general descriptions of the environment.
Fischer, Tobias
2016-01-01
In this article the role of the supersaturation density equation of state (EOS) is explored in simulations of failed core-collapse supernova explosions. Therefore the nuclear EOS is extended via a one-parameter excluded volume description for baryons, taking into account their finite and increasing volume with increasing density in excess of saturation density. Parameters are selected such that the resulting supernova EOS represent extreme cases, with high pressure variations at supersaturation density which feature extreme stiff and soft EOS variants of the reference case, i.e. without excluded volume corrections. Unlike in the interior of neutron stars with central densities in excess of several times saturation density, central densities of core-collapse supernovae reach only slightly above saturation density. Hence, the impact of the supersaturation density EOS on the supernova dynamics as well as the neutrino signal is found to be negligible. It is mainly determined from the low- and intermediate-density...
Kussmann, Jörg; Ochsenfeld, Christian
2007-11-28
A density matrix-based time-dependent self-consistent field (D-TDSCF) method for the calculation of dynamic polarizabilities and first hyperpolarizabilities using the Hartree-Fock and Kohn-Sham density functional theory approaches is presented. The D-TDSCF method allows us to reduce the asymptotic scaling behavior of the computational effort from cubic to linear for systems with a nonvanishing band gap. The linear scaling is achieved by combining a density matrix-based reformulation of the TDSCF equations with linear-scaling schemes for the formation of Fock- or Kohn-Sham-type matrices. In our reformulation only potentially linear-scaling matrices enter the formulation and efficient sparse algebra routines can be employed. Furthermore, the corresponding formulas for the first hyperpolarizabilities are given in terms of zeroth- and first-order one-particle reduced density matrices according to Wigner's (2n+1) rule. The scaling behavior of our method is illustrated for first exemplary calculations with systems of up to 1011 atoms and 8899 basis functions.
Gavryusev, V.; Signoles, A.; Ferreira-Cao, M.; Zürn, G.; Hofmann, C. S.; Günter, G.; Schempp, H.; Robert-de-Saint-Vincent, M.; Whitlock, S.; Weidemüller, M.
2016-08-01
We present combined measurements of the spatially resolved optical spectrum and the total excited-atom number in an ultracold gas of three-level atoms under electromagnetically induced transparency conditions involving high-lying Rydberg states. The observed optical transmission of a weak probe laser at the center of the coupling region exhibits a double peaked spectrum as a function of detuning, while the Rydberg atom number shows a comparatively narrow single resonance. By imaging the transmitted light onto a charge-coupled-device camera, we record hundreds of spectra in parallel, which are used to map out the spatial profile of Rabi frequencies of the coupling laser. Using all the information available we can reconstruct the full one-body density matrix of the three-level system, which provides the optical susceptibility and the Rydberg density as a function of spatial position. These results help elucidate the connection between three-level interference phenomena, including the interplay of matter and light degrees of freedom and will facilitate new studies of many-body effects in optically driven Rydberg gases.
Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions
Changlani, Hitesh J.; Zheng, Huihuo; Wagner, Lucas K. [Department of Physics, University of Illinois at Urbana-Champaign, 1110 West Green St., Urbana, Illinois 61801 (United States)
2015-09-14
We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body density matrices and energies of the ground and excited states, and thus we refer to the method as ab initio density matrix based downfolding. For benzene (a finite system), we find good agreement with experimentally available energy gaps without using any experimental inputs. For graphene, a two dimensional solid (extended system) with periodic boundary conditions, we find the effective on-site Hubbard U{sup ∗}/t to be 1.3 ± 0.2, comparable to a recent estimate based on the constrained random phase approximation. For molecules, such parameterizations enable calculation of excited states that are usually not accessible within ground state approaches. For solids, the effective Hamiltonian enables large-scale calculations using techniques designed for lattice models.
The single-particle density matrix of a quantum bright soliton from the coordinate Bethe ansatz
Ayet, Alex; Brand, Joachim
2017-02-01
We present a novel approach for computing reduced density matrices for superpositions of eigenstates of a Bethe-ansatz solvable model by direct integration of the wave function in coordinate representation. A diagrammatic approach is developed to keep track of relevant terms and identify symmetries, which helps to reduce the number of terms that have to be evaluated numerically. As a first application we compute with modest numerical resources the single-particle density matrix and its eigenvalues including the condensate fraction for a quantum bright soliton with up to N = 10 bosons. The latter are constructed as superpositions of string-type Bethe-ansatz eigenstates of nonrelativistic bosons in one spatial dimension with attractive contact interaction. Upon delocalising the superposition in momentum space we find that the condensate fraction reaches maximum values larger than 97% with weak particle-number dependence in the range of particles studied. The presented approach is suitable for studying time-dependent problems and generalises to higher-order correlation functions.
Gavryusev, V; Ferreira-Cao, M; Zürn, G; Hofmann, C S; Günter, G; Schempp, H; Robert-de-Saint-Vincent, M; Whitlock, S; Weidemüller, M
2016-01-01
We present combined measurements of the spatially-resolved optical spectrum and the total excited-atom number in an ultracold gas of three-level atoms under electromagnetically induced transparency conditions involving high-lying Rydberg states. The observed optical transmission of a weak probe laser at the center of the coupling region exhibits a double peaked spectrum as a function of detuning, whilst the Rydberg atom number shows a comparatively narrow single resonance. By imaging the transmitted light onto a charge-coupled-device camera, we record hundreds of spectra in parallel, which are used to map out the spatial profile of Rabi frequencies of the coupling laser. Using all the information available we can reconstruct the full one-body density matrix of the three-level system, which provides the optical susceptibility and the Rydberg density as a function of spatial position. These results help elucidate the connection between three-level interference phenomena, including the interplay of matter and li...
Hybrid-space density matrix renormalization group study of the doped two-dimensional Hubbard model
Ehlers, G.; White, S. R.; Noack, R. M.
2017-03-01
The performance of the density matrix renormalization group (DMRG) is strongly influenced by the choice of the local basis of the underlying physical lattice. We demonstrate that, for the two-dimensional Hubbard model, the hybrid-real-momentum-space formulation of the DMRG is computationally more efficient than the standard real-space formulation. In particular, we show that the computational cost for fixed bond dimension of the hybrid-space DMRG is approximately independent of the width of the lattice, in contrast to the real-space DMRG, for which it is proportional to the width squared. We apply the hybrid-space algorithm to calculate the ground state of the doped two-dimensional Hubbard model on cylinders of width four and six sites; at n =0.875 filling, the ground state exhibits a striped charge-density distribution with a wavelength of eight sites for both U /t =4.0 and 8.0 . We find that the strength of the charge ordering depends on U /t and on the boundary conditions. Furthermore, we investigate the magnetic ordering as well as the decay of the static spin, charge, and pair-field correlation functions.
Lloyd, S. A. M.; Ansbacher, W. [Department of Physics and Astronomy, University of Victoria, Victoria, British Columbia V8W 3P6 (Canada); Department of Physics and Astronomy, University of Victoria, Victoria, British Columbia V8W 3P6 (Canada) and Department of Medical Physics, British Columbia Cancer Agency-Vancouver Island Centre, Victoria, British Columbia V8R 6V5 (Canada)
2013-01-15
Purpose: Acuros external beam (Acuros XB) is a novel dose calculation algorithm implemented through the ECLIPSE treatment planning system. The algorithm finds a deterministic solution to the linear Boltzmann transport equation, the same equation commonly solved stochastically by Monte Carlo methods. This work is an evaluation of Acuros XB, by comparison with Monte Carlo, for dose calculation applications involving high-density materials. Existing non-Monte Carlo clinical dose calculation algorithms, such as the analytic anisotropic algorithm (AAA), do not accurately model dose perturbations due to increased electron scatter within high-density volumes. Methods: Acuros XB, AAA, and EGSnrc based Monte Carlo are used to calculate dose distributions from 18 MV and 6 MV photon beams delivered to a cubic water phantom containing a rectangular high density (4.0-8.0 g/cm{sup 3}) volume at its center. The algorithms are also used to recalculate a clinical prostate treatment plan involving a unilateral hip prosthesis, originally evaluated using AAA. These results are compared graphically and numerically using gamma-index analysis. Radio-chromic film measurements are presented to augment Monte Carlo and Acuros XB dose perturbation data. Results: Using a 2% and 1 mm gamma-analysis, between 91.3% and 96.8% of Acuros XB dose voxels containing greater than 50% the normalized dose were in agreement with Monte Carlo data for virtual phantoms involving 18 MV and 6 MV photons, stainless steel and titanium alloy implants and for on-axis and oblique field delivery. A similar gamma-analysis of AAA against Monte Carlo data showed between 80.8% and 87.3% agreement. Comparing Acuros XB and AAA evaluations of a clinical prostate patient plan involving a unilateral hip prosthesis, Acuros XB showed good overall agreement with Monte Carlo while AAA underestimated dose on the upstream medial surface of the prosthesis due to electron scatter from the high-density material. Film measurements
Arnab, Sarkar; Manjeet, Singh
2017-02-01
We report spectroscopic studies on plasma electron number density of laser-induced plasma produced by ns-Nd:YAG laser light pulses on an aluminum sample in air at atmospheric pressure. The effect of different laser energy and the effect of different laser wavelengths were compared. The experimentally observed line profiles of neutral aluminum have been used to extract the excitation temperature using the Boltzmann plot method, whereas the electron number density has been determined from the Stark broadened as well as using the Saha-Boltzmann equation (SBE). Each approach was also carried out by using the Al emission line and Mg emission lines. It was observed that the SBE method generated a little higher electron number density value than the Stark broadening method, but within the experimental uncertainty range. Comparisons of N e determined by the two methods show the presence of a linear relation which is independent of laser energy or laser wavelength. These results show the applicability of the SBE method for N e determination, especially when the system does not have any pure emission lines whose electron impact factor is known. Also use of Mg lines gives superior results than Al lines.
Study of time-accurate integration of the variable-density Navier-Stokes equations
Lu, Xiaoyi; Pantano, Carlos
2015-11-01
We present several theoretical elements that affect time-consistent integration of the low-Mach number approximation of variable-density Navier-Stokes equations. The goal is for velocity, pressure, density, and scalars to achieve uniform order of accuracy, consistent with the time integrator being used. We show examples of second-order (using Crank-Nicolson and Adams-Bashforth) and third-order (using additive semi-implicit Runge-Kutta) uniform convergence with the proposed conceptual framework. Furthermore, the consistent approach can be extended to other time integrators. In addition, the method is formulated using approximate/incomplete factorization methods for easy incorporation in existing solvers. One of the observed benefits of the proposed approach is improved stability, even for large density difference, in comparison with other existing formulations. A linearized stability analysis is also carried out for some test problems to better understand the behavior of the approach. This work was supported in part by the Department of Energy, National Nuclear Security Administration, under award no. DE-NA0002382 and the California Institute of Technology.
Analytical solution of linear ordinary differential equations by differential transfer matrix method
Sina Khorasani
2003-08-01
Full Text Available We report a new analytical method for finding the exact solution of homogeneous linear ordinary differential equations with arbitrary order and variable coefficients. The method is based on the definition of jump transfer matrices and their extension into limiting differential form. The approach reduces the $n$th-order differential equation to a system of $n$ linear differential equations with unity order. The full analytical solution is then found by the perturbation technique. The important feature of the presented method is that it deals with the evolution of independent solutions, rather than its derivatives. We prove the validity of method by direct substitution of the solution in the original differential equation. We discuss the general properties of differential transfer matrices and present several analytical examples, showing the applicability of the method.
Yan, Shaomin; Li, Zhenchong; Wu, Guang
2010-04-01
The understanding of evolutionary mechanism is important, and equally important is to describe the evolutionary process. If so, we would know where the biological evolution will go. At species level, we would know whether and when a species will extinct or be prosperous. At protein level, we would know when a protein family will mutate more. In our previous study, we explored the possibility of using the differential equation to describe the evolution of protein family from influenza A virus based on the assumption that the mutation process is the exchange of entropy between protein family and its environment. In this study, we use the analytical solution of system of differential equations to fit the evolution of matrix protein 1 family from influenza A virus. Because the evolutionary process goes along the time course, it can be described by differential equation. The results show that the evolution of a protein family can be fitted by the analytical solution. With the obtained fitted parameters, we may predict the evolution of matrix protein 1 family from influenza A virus. Our model would be the first step towards the systematical modeling of biological evolution and paves the way for further modeling.
Chakraborty, Debdutta; Kar, Susmita; Chattaraj, Pratim Kumar
2015-12-21
The orbital free density functional theory and the single density equation approach are formally equivalent. An orbital free density based quantum dynamical strategy is used to study the quantum-classical correspondence in both weakly and strongly coupled van der Pol and Duffing oscillators in the presence of an external electric field in one dimension. The resulting quantum hydrodynamic equations of motion are solved through an implicit Euler type real space method involving a moving weighted least square technique. The Lagrangian framework used here allows the numerical grid points to follow the wave packet trajectory. The associated classical equations of motion are solved using a sixth order Runge-Kutta method and the Ehrenfest dynamics is followed through the solution of the time dependent Schrodinger equation using a time dependent Fourier Grid Hamiltonian technique. Various diagnostics reveal a close parallelism between classical regular as well as chaotic dynamics and that obtained from the Bohmian mechanics.
Kussmann, Jörg; Luenser, Arne; Beer, Matthias; Ochsenfeld, Christian, E-mail: christian.ochsenfeld@uni-muenchen.de [Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstr. 7, D-81377 München (Germany)
2015-03-07
An analytical method to calculate the molecular vibrational Hessian matrix at the self-consistent field level is presented. By analysis of the multipole expansions of the relevant derivatives of Coulomb-type two-electron integral contractions, we show that the effect of the perturbation on the electronic structure due to the displacement of nuclei decays at least as r{sup −2} instead of r{sup −1}. The perturbation is asymptotically local, and the computation of the Hessian matrix can, in principle, be performed with O(N) complexity. Our implementation exhibits linear scaling in all time-determining steps, with some rapid but quadratic-complexity steps remaining. Sample calculations illustrate linear or near-linear scaling in the construction of the complete nuclear Hessian matrix for sparse systems. For more demanding systems, scaling is still considerably sub-quadratic to quadratic, depending on the density of the underlying electronic structure.
Emergent singular solutions of nonlocal density-magnetization equations in one dimension.
Holm, Darryl D; O Náraigh, Lennon; Tronci, Cesare
2008-03-01
We investigate the emergence of singular solutions in a nonlocal model for a magnetic system. We study a modified Gilbert-type equation for the magnetization vector and find that the evolution depends strongly on the length scales of the nonlocal effects. We pass to a coupled density-magnetization model and perform a linear stability analysis, noting the effect of the length scales of nonlocality on the system's stability properties. We carry out numerical simulations of the coupled system and find that singular solutions emerge from smooth initial data. The singular solutions represent a collection of interacting particles (clumpons). By restricting ourselves to the two-clumpon case, we are reduced to a two-dimensional dynamical system that is readily analyzed, and thus we classify the different clumpon interactions possible.
Huang, Guanghui; Wan, Jianping; Chen, Hui
2013-02-01
Nonlinear stochastic differential equation models with unobservable state variables are now widely used in analysis of PK/PD data. Unobservable state variables are usually estimated with extended Kalman filter (EKF), and the unknown pharmacokinetic parameters are usually estimated by maximum likelihood estimator. However, EKF is inadequate for nonlinear PK/PD models, and MLE is known to be biased downwards. A density-based Monte Carlo filter (DMF) is proposed to estimate the unobservable state variables, and a simulation-based M estimator is proposed to estimate the unknown parameters in this paper, where a genetic algorithm is designed to search the optimal values of pharmacokinetic parameters. The performances of EKF and DMF are compared through simulations for discrete time and continuous time systems respectively, and it is found that the results based on DMF are more accurate than those given by EKF with respect to mean absolute error.
Spectral power density of the random excitation for the photoacoustic wave equation
Hakan Erkol
2014-09-01
Full Text Available The superposition of the Green's function and its time reversal can be extracted from the photoacoustic point sources applying the representation theorems of the convolution and correlation type. It is shown that photoacoustic pressure waves at locations of random point sources can be calculated with the solution of the photoacoustic wave equation and utilization of the continuity and the discontinuity conditions of the pressure waves in the frequency domain although the pressure waves cannot be measured at these locations directly. Therefore, with the calculated pressure waves at the positions of the sources, the spectral power density can be obtained for any system consisting of two random point sources. The methodology presented here can also be generalized to any finite number of point like sources. The physical application of this study includes the utilization of the cross-correlation of photoacoustic waves to extract functional information associated with the flow dynamics inside the tissue.
The QCD equation of state at finite density from analytical continuation
Gunther, J; Borsanyi, S; Fodor, Z; Katz, S D; Pasztor, A; Ratti, C
2016-01-01
We determine the equation of state of QCD at finite chemical potential, to order $(\\mu_B/T)^6$, for a system of 2+1 quark flavors. The simulations are performed at the physical mass for the light and strange quarks on several lattice spacings; the results are continuum extrapolated using lattices of up to $N_t=16$ temporal resolution. The QCD pressure and interaction measure are calculated along the isentropic trajectories in the $(T,~\\mu_B)$ plane corresponding to the RHIC Beam Energy Scan collision energies. Their behavior is determined through analytic continuation from imaginary chemical potentials of the baryonic density. We also determine the Taylor expansion coefficients around $\\mu_B=0$ from the simulations at imaginary chemical potentials. Strangeness neutrality and charge conservation are imposed, to match the experimental conditions.
Hübener, Hannes; Giustino, Feliciano
2014-02-01
We present the implementation of linear-response time-dependent density functional theory based on the self-consistent Sternheimer equation and employing a basis set of numerical pseudo-atomic orbitals. We demonstrate this method by presenting test calculations on systems of increasing size ranging from benzene to chlorophyll a, and by comparing our results with those obtained within Casida's formalism and with previous calculations. We provide a detailed assessment of the accuracy of this method, both in relation to the use of local orbitals for describing electronic excitations and to the handling of the frequency response using Padé approximants. We establish a simple criterion for estimating a priori the accuracy of the basis set in the calculation of optical spectra. We show that the computational cost of this method scales quadratically with the system size.
刘承宜; 郭弘; 付喜泉; 胡巍; 喻松
2001-01-01
By starting with the Maxwell theory of x-ray laser propagation in collisionless plasmas, we study the phase difference of the probe and reference beams of x-ray laser interferometry in measuring the plasma electron density. The basic idea is to reduce the Maxwell equation to a Schrodinger-like equation. By using the quantum mechanical technique and introducing a novel picture, we obtain a modified relation between the phase and the electron density, where the phase corresponds to the interference of probe and reference light and the contribution of gradient of the electron density has been taken into account.
Bollhöfer, Matthias; Kressner, Daniel; Mehl, Christian; Stykel, Tatjana
2015-01-01
This edited volume highlights the scientific contributions of Volker Mehrmann, a leading expert in the area of numerical (linear) algebra, matrix theory, differential-algebraic equations and control theory. These mathematical research areas are strongly related and often occur in the same real-world applications. The main areas where such applications emerge are computational engineering and sciences, but increasingly also social sciences and economics. This book also reflects some of Volker Mehrmann's major career stages. Starting out working in the areas of numerical linear algebra (his first full professorship at TU Chemnitz was in "Numerical Algebra," hence the title of the book) and matrix theory, Volker Mehrmann has made significant contributions to these areas ever since. The highlights of these are discussed in Parts I and II of the present book. Often the development of new algorithms in numerical linear algebra is motivated by problems in system and control theory. These and his later major work on ...
Gazzillo, Domenico; Munaò, Gianmarco; Prestipino, Santi
2016-06-01
We study a pure fluid of heteronuclear sticky Janus dumbbells, considered to be the result of complete chemical association between unlike species in an initially equimolar mixture of hard spheres (species A) and sticky hard spheres (species B) with different diameters. The B spheres are particles whose attractive surface layer is infinitely thin. Wertheim's two-density integral equations are employed to describe the mixture of AB dumbbells together with unbound A and B monomers. After Baxter factorization, these equations are solved analytically within the associative Percus-Yevick approximation. The limit of complete association is taken at the end. The present paper extends to the more general, heteronuclear case of A and B species with size asymmetry a previous study by Wu and Chiew [J. Chem. Phys. 115, 6641 (2001)], which was restricted to dumbbells with equal monomer diameters. Furthermore, the solution for the Baxter factor correlation functions qi j α β ( r ) is determined here in a fully analytic way, since we have been able to find explicit analytic expressions for all the intervening parameters.
A Study of Inverse Problems Based on Two Kinds of Special Matrix Equations in Euclidean Space
Rui Huang
2014-01-01
Full Text Available Two special classes of symmetric coefficient matrices were defined based on characteristics matrix; meanwhile, the expressions of the solution to inverse problems are given and the conditions for the solvability of these problems are studied relying on researching. Finally, the optimal approximation solution of these problems is provided.
Ibáñez, Javier; Hernández, Vicente
2011-03-01
Differential Matrix Riccati Equations (DMREs) appear in several branches of science such as applied physics and engineering. For example, these equations play a fundamental role in control theory, optimal control, filtering and estimation, decoupling and order reduction, etc. In this paper a new method based on a theorem proved in this paper is described for solving DMREs by a piecewise-linearized approach. This method is applied for developing two block-oriented algorithms based on diagonal Padé approximants. MATLAB versions of the above algorithms are developed, comparing, under equal conditions, accuracy and computational costs with other piecewise-linearized algorithms implemented by the authors. Experimental results show the advantages of solving stiff or non-stiff DMREs by the implemented algorithms.
A Compact Numerical Implementation for Solving Stokes Equations Using Matrix-vector Operations
Zhang, Tao
2015-06-01
In this work, a numerical scheme is implemented to solve Stokes equations based on cell-centered finite difference over staggered grid. In this scheme, all the difference operations have been vectorized thereby eliminating loops. This is particularly important when using programming languages that require interpretations, e.g., MATLAB and Python. Using this scheme, the execution time becomes significantly smaller compared with non-vectorized operations and also become comparable with those languages that require no repeated interpretations like FORTRAN, C, etc. This technique has also been applied to Navier-Stokes equations under laminar flow conditions.
Lim, S. P.; Sheng, D. N.
2016-07-01
A many-body localized (MBL) state is a new state of matter emerging in a disordered interacting system at high-energy densities through a disorder-driven dynamic phase transition. The nature of the phase transition and the evolution of the MBL phase near the transition are the focus of intense theoretical studies with open issues in the field. We develop an entanglement density matrix renormalization group (En-DMRG) algorithm to accurately target highly excited states for MBL systems. By studying the one-dimensional Heisenberg spin chain in a random field, we demonstrate the accuracy of the method in obtaining energy eigenstates and the corresponding statistical results of quantum states in the MBL phase. Based on large system simulations by En-DMRG for excited states, we demonstrate some interesting features in the entanglement entropy distribution function, which is characterized by two peaks: one at zero and another one at the quantized entropy S =ln2 with an exponential decay tail on the S >ln2 side. Combining En-DMRG with exact diagonalization simulations, we demonstrate that the transition from the MBL phase to the delocalized ergodic phase is driven by rare events where the locally entangled spin pairs develop power-law correlations. The corresponding phase diagram contains an intermediate or crossover regime, which has power-law spin-z correlations resulting from contributions of the rare events. We discuss the physical picture for the numerical observations in this regime, where various distribution functions are distinctly different from results deep in the ergodic and MBL phases for finite-size systems. Our results may provide new insights for understanding the phase transition in such systems.
Ender, I A; Flegontova, E Yu; Gerasimenko, A B
2016-01-01
An algorithm for sequential calculation of non-isotropic matrix elements of the collision integral which are necessary for the solution of the non-linear Boltzmann equation by moment method is proposed. Isotropic matrix elements that we believe are known, are starting ones. The procedure is valid for any interaction law and any mass ratio of the colliding particles.
Extended density-matrix model applied to silicon-based terahertz quantum cascade lasers
Dinh, T. V.; Valavanis, A.; Lever, L. J. M.; Ikonić, Z.; Kelsall, R. W.
2012-06-01
Silicon-based terahertz quantum cascade lasers (QCLs) offer potential advantages over existing III-V devices. Although coherent electron transport effects are known to be important in QCLs, they have never been considered in Si-based device designs. We describe a density-matrix transport model that is designed to be more general than those in previous studies and to require less a priori knowledge of electronic band structure, allowing its use in semiautomated design procedures. The basis of the model includes all states involved in interperiod transport, and our steady-state solution extends beyond the rotating-wave approximation by including dc and counterpropagating terms. We simulate the potential performance of bound-to-continuum Ge/SiGe QCLs and find that devices with 4-5-nm-thick barriers give the highest simulated optical gain. We also examine the effects of interdiffusion between Ge and SiGe layers; we show that if it is taken into account in the design, interdiffusion lengths of up to 1.5 nm do not significantly affect the simulated device performance.
Density-Matrix Renormalization Group Study of Kitaev-Heisenberg Model on a Triangular Lattice
Shinjo, Kazuya; Sota, Shigetoshi; Yunoki, Seiji; Totsuka, Keisuke; Tohyama, Takami
2016-11-01
We study the Kitaev-Heisenberg model on a triangular lattice by using the two-dimensional density-matrix renormalization group method. Calculating the ground-state energy and spin structure factors, we obtain a ground-state phase diagram of the Kitaev-Heisenberg model. As suggested by previous studies, we find a 120° antiferromagnetic (AFM) phase, a Z2-vortex crystal phase, a nematic phase, a dual Z2-vortex crystal phase (the dual counterpart of the Z2-vortex crystal phase), a Z6 ferromagnetic phase, and a dual ferromagnetic phase (the dual counterpart of the Z6 ferromagnetic phase). Spin correlations discontinuously change at phase boundaries because of first-order phase transitions. We also study the relation among the von Neumann entanglement entropy, entanglement spectrum, and phase transitions of the model. We find that the Schmidt gap closes at phase boundaries and thus the entanglement entropy clearly changes as well. This is different from the Kitaev-Heisenberg model on a honeycomb lattice, where the Schmidt gap and entanglement entropy are not necessarily a good measure of phase transitions.
Implementing the density matrix embedding theory with the hierarchical mean-field approach
Qin, Jingbo; Jie, Quanlin; Fan, Zhuo
2016-07-01
We show an implementation of density matrix embedding theory (DMET) for the spin lattice of infinite size. It is indeed a special form of hierarchical mean-field (HMF) theory. In the method, we divide the lattice into a small part and a large part. View the small part as an impurity, embedding in the large part, which is viewed as the environment. We deal the impurity with a high accuracy method. But treat the environment with a low-level method: the states of the environment nearby the impurity are expressed by a set of multiple block product states, while the distant parts are treated by mean-field consideration. Our method allows for the computation of the ground state of the infinite two-dimensional quantum spin systems. In the text, we take the frustrated Heisenberg model as an example to test our method. The ground state energy we calculated can reach a high accuracy. We also calculate the magnetization, and the fidelity to study the quantum phase transitions.
A density-dependent matrix model and its applications in optimizing harvest schemes
Guofan Shao; WANG Fei; DAI Limin; BAI Jianwei; LI Yingshan
2006-01-01
Based on temporal data collected from 36 re-measured plots, transition probabilities of trees from a diameter class to a higher class were analyzed for the broadleaved-Korean pine forest in the Changbai Mountains. It was found that the transition probabilities were related not only to diameter size but also to the total basal area of trees with the diameter class. This paper demonstrates the development of a density-dependent matrix model, DM2, and a series of simulations with it for forest stands with different conditions under different harvest schemes. After validations with independent field data, this model proved a suitable tool for optimization analysis of harvest schemes on computers. The optimum harvest scheme(s) can be determined by referring to stand growth, total timbers harvested, and size diversity changes over time. Three user-friendly interfaces were built with a forest management decision support system FORESTAR(R) for easy operations of DM2 by forest managers. This paper also summarizes the advantages and disadvantages of DM2.
Reduced-density-matrix spectrum and block entropy of permutationally invariant many-body systems.
Salerno, Mario; Popkov, Vladislav
2010-07-01
Spectral properties of the reduced density matrix (RDM) of permutational invariant quantum many-body systems are investigated. The RDM block diagonalization which accounts for all symmetries of the Hamiltonian is achieved. The analytical expression of the RDM spectrum is provided for arbitrary parameters and rigorously proved in the thermodynamical limit. The existence of several sum rules and recurrence relations among RDM eigenvalues is also demonstrated and the distribution function of RDM eigenvalues (including degeneracies) characterized. In particular, we prove that the distribution function approaches a two-dimensional Gaussian in the limit of large subsystem sizes n>1. As a physical application we discuss the von Neumann entropy (VNE) of a block of size n for a system of hard-core bosons on a complete graph, as a function of n and of the temperature T. The occurrence of a crossover of VNE from purely logarithmic behavior at T=0 to a purely linear behavior in n for T≥Tc, is demonstrated.
Application Of Density Matrix Methods To Quadrupolar Spins In Solid State Nmr And Nqr
Ageev, S Z
1997-01-01
Spin dynamics in solid state NMR and NQR are studied using spin density matrix theory. First, the response of spin 7/2 subject to the first order quadrupolar interaction, excited by one and two pulse sequences is examined. Specific pulse sequences with appropriate phase cycling designed for detection of MQ coherences developed during the first pulse are calculated analytically. The results are applied to the determination of quadrupolar parameters and true chemical shifts utilizing a 1D nutation experiment. Solomon echoes under soft pulse excitation are also considered for spin 7/2. Second, analytical solutions of off-resonance nutation line intensities for spin 3/2 are presented. The first order quadrupolar interaction is retained during the pulse. The third case puts forward a new theory of composite pulses in NQR. Shaped pulses are also considered. The calculation is valid for a non-zero asymmetry parameter and arbitrary orientation of the rf field. The results are generalized for half integer spins of mag...
The Density Matrix Renormalization Group Method and Large-Scale Nuclear Shell-Model Calculations
Dimitrova, S S; Pittel, S; Stoitsov, M V
2002-01-01
The particle-hole Density Matrix Renormalization Group (p-h DMRG) method is discussed as a possible new approach to large-scale nuclear shell-model calculations. Following a general description of the method, we apply it to a class of problems involving many identical nucleons constrained to move in a single large j-shell and to interact via a pairing plus quadrupole interaction. A single-particle term that splits the shell into degenerate doublets is included so as to accommodate the physics of a Fermi surface in the problem. We apply the p-h DMRG method to this test problem for two $j$ values, one for which the shell model can be solved exactly and one for which the size of the hamiltonian is much too large for exact treatment. In the former case, the method is able to reproduce the exact results for the ground state energy, the energies of low-lying excited states, and other observables with extreme precision. In the latter case, the results exhibit rapid exponential convergence, suggesting the great promi...
Wang, H; Kühn, O
2016-01-01
Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic time scales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit coupling is weak and processes related to the electron spin are usually driven by nuclear motion. However, for core-excited states, where the core hole has a nonzero angular momentum, spin-orbit coupling is strong enough to drive spin-flips on a much shorter time scale. Using density matrix based time-dependent restricted active space configuration interaction including spin-orbit coupling, we address an unprecedentedly short spin-crossover for the example of L-edge (2p$\\rightarrow$3d) excited states of a prototypical Fe(II) complex. This process occurs on a time scale, which is faster than that of Auger decay ($\\sim$4\\,fs) treated here explicitly. Modest variations of carrier frequency and pulse duration can lead to substantial changes in the spin-state yield, suggesting its cont...
Coe, Jeremy P; Almeida, Nuno M S; Paterson, Martin J
2017-09-02
We investigate if a range of challenging spin systems can be described sufficiently well using Monte Carlo configuration interaction (MCCI) and the density matrix renormalization group (DMRG) in a way that heads toward a more "black box" approach. Experimental results and other computational methods are used for comparison. The gap between the lowest doublet and quartet state of methylidyne (CH) is first considered. We then look at a range of first-row transition metal monocarbonyls: MCO when M is titanium, vanadium, chromium, or manganese. For these MCO systems we also employ partially spin restricted open-shell coupled-cluster (RCCSD). We finally investigate the high-spin low-lying states of the iron dimer, its cation and its anion. The multireference character of these molecules is also considered. We find that these systems can be computationally challenging with close low-lying states and often multireference character. For this more straightforward application and for the basis sets considered, we generally find qualitative agreement between DMRG and MCCI. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
Application of variational reduced-density-matrix theory to organic molecules.
Gidofalvi, Gergely; Mazziotti, David A
2005-03-01
Variational calculation of the two-electron reduced-density matrix (2-RDM), using a new first-order algorithm [D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004)], is applied to medium-sized organic molecules. The calculations reveal systematic trends in the accuracy of the energy with well-known chemical concepts such as hybridization, electronegativity, and atomic size. Furthermore, correlation energies from hydrocarbon chains indicate that the calculation of the 2-RDM subject to two-positivity conditions is size extensive, that is, the energy grows linearly with the number of electrons. Because organic molecules have a well-defined set of functional groups, we employ the trends in energy accuracy of the functional groups to design a correction to the 2-RDM energy for an arbitrary organic molecule. We apply the 2-RDM calculations with the functional-group correction to a large set of organic molecules with different functional groups. Energies with millihartree accuracy are obtained both at equilibrium and nonequilibrium geometries.
MAVRI, J; BERENDSEN, HJC
1994-01-01
A density-matrix evolution method [Berendsen and Mavri, J. Phys. Chem. 97, 13464 (1993)] coupled to a classical molecular dynamics simulation was applied to study a quantum harmonic oscillator immersed in a bath of Lennard-Jones particles. Eigenfunctions of the three, lowest levels of the unperturbe
MAVRI, J; BERENDSEN, HJC
1994-01-01
A density-matrix evolution method [Berendsen and Mavri, J. Phys. Chem. 97, 13464 (1993)] coupled to a classical molecular dynamics simulation was applied to study a quantum harmonic oscillator immersed in a bath of Lennard-Jones particles. Eigenfunctions of the three, lowest levels of the unperturbe
MAVRI, J; LENSINK, M; BERENDSEN, HJC
1994-01-01
A density matrix evolution (DME) method (Berendsen, H. J. C., and Mavri, J., 1993, J. phys. Chem., 97, 13464) to simulate the dynamics of quantum systems embedded in a classical environment is applied to study the inelastic collisions of a classical particle with a five level quantum harmonic
Grzybowski, A.; Koperwas, K.; Paluch, M.
2014-01-01
In this paper, based on the effective intermolecular potential with well separated density and configuration contributions and the definition of the isothermal bulk modulus, we derive two similar equations of state dedicated to describe volumetric data of supercooled liquids studied in the extremely wide pressure range related to the density range, which is extremely wide in comparison with the experimental range reached so far in pressure-volume-temperature measurements of glass-forming liquids. Both the equations comply with the generalized density scaling law of molecular dynamics versus h(ρ)/T at different densities ρ and temperatures T, where the scaling exponent can be in general only a density function γ(ρ) = d ln h/d ln ρ as recently argued by the theory of isomorphs. We successfully verify these equations of state by using data obtained from molecular dynamics simulations of the Kob-Andersen binary Lennard-Jones liquid. As a very important result, we find that the one-parameter density function h(ρ) analytically formulated in the case of this prototypical model of supercooled liquid, which implies the one-parameter density function γ(ρ), is able to scale the structural relaxation times with the value of this function parameter determined by fitting the volumetric simulation data to the equations of state. We also show that these equations of state properly describe the pressure dependences of the isothermal bulk modulus and the configurational isothermal bulk modulus in the extremely wide pressure range investigated by the computer simulations. Moreover, we discuss the possible forms of the density functions h(ρ) and γ(ρ) for real glass formers, which are suggested to be different from those valid for the model of supercooled liquid based on the Lennard-Jones intermolecular potential.
WANG Chuan; LONG Gui-Lu; SUN Yang
2005-01-01
It has been claimed in the literature that impossibility of faster-than-light quantum communication has an origin of indistinguishability of ensembles with the same density matrix. We show that the two concepts are not related.We argue that even with an ideal single-atom-precision measurement, it is generally impossible to produce two ensembles with exactly the same density matrix; or to produce ensembles with the same density matrix, classical communication is necessary. Hence the impossibility of faster-than-light communication does not imply the indistinguishability of ensembles with the same density matrix.
Cwik, T. [California Institute of Technology, Pasadena, CA (United States); Katz, D.S. [Cray Research, El Segundo, CA (United States)
1996-12-31
Finite element modeling has proven useful for accurately simulating scattered or radiated electromagnetic fields from complex three-dimensional objects whose geometry varies on the scale of a fraction of an electrical wavelength. An unstructured finite element model of realistic objects leads to a large, sparse, system of equations that needs to be solved efficiently with regard to machine memory and execution time. Both factorization and iterative solvers can be used to produce solutions to these systems of equations. Factorization leads to high memory requirements that limit the electrical problem size of three-dimensional objects that can be modeled. An iterative solver can be used to efficiently solve the system without excessive memory use and in a minimal amount of time if the convergence rate is controlled.
Equation of state of γ-Fe: Reference density for planetary cores
Tsujino, Noriyoshi; Nishihara, Yu; Nakajima, Yoichi; Takahashi, Eiichi; Funakoshi, Ken-ichi; Higo, Yuji
2013-08-01
In-situ synchrotron X-ray diffraction experiments using a multi-anvil apparatus have been conducted on face-centered cubic iron (γ-Fe), which is a possible component of metallic cores in planetary bodies. From the pressure-volume-temperature (P-V-T) data collected systematically at 0-24 GPa and 873-1873 K, we have constructed the thermal equation of state (EoS) of γ-Fe. A fit with a high-temperature Birch-Murnaghan (HT-BM) EoS yields the unit-cell volume V0, 1273 K=49.026(25) Å3, isothermal bulk modulus K1273 K=110.8(18) GPa, pressure derivative of the bulk modulus K‧=5.3(2), temperature derivative of the bulk modulus (∂KT/∂T)P=-0.0288(17) GPa K-1 and thermal expansion coefficient α=4.50(36)×10-5+1.81(30)×10-8 T(K) K-1, respectively, at 0 GPa and 1273 K. A fit of the Mie-Grüneisen-Debye BM-EoS yields V0, 1273 K=49.026(25) Å3, K1273 K=111.5(18) GPa, K‧=5.2(2), the Grüneisen parameter γ0=2.28(4), and a dimensionless parameter q=-0.21(22), with the fixed Debye temperature θ0=340 K. From the present P-V-T data, the spin transformation from mixed- or intermediate-spin to low-spin states is considered to occur with increasing pressure. The successive transition may be subtle, however and its effect on the compression behavior of γ-Fe is relatively small. The newly determined EoS of γ-Fe enables us to more precisely estimate the density of the metallic cores of Mercury, Mars and planetary satellites such as the Moon and Ganymede. The estimated densities of cores in those planetary bodies depend strongly on adapted temperatures in the range of those previously proposed. The metallic cores of those planets as well as that of Earth might contain some other elements such as Ni, S, C, Si, O, and H. The core densities determined in this study provide a reference point to discuss the thermal and compositional structures in planetary and satellite cores when their core densities are determined by future surveys.
Alvarez, G.
2009-09-01
The purpose of this paper is (i) to present a generic and fully functional implementation of the density-matrix renormalization group (DMRG) algorithm, and (ii) to describe how to write additional strongly-correlated electron models and geometries by using templated classes. Besides considering general models and geometries, the code implements Hamiltonian symmetries in a generic way and parallelization over symmetry-related matrix blocks. Program summaryProgram title: DMRG++ Catalogue identifier: AEDJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDJ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: See file LICENSE No. of lines in distributed program, including test data, etc.: 15 795 No. of bytes in distributed program, including test data, etc.: 83 454 Distribution format: tar.gz Programming language: C++, MPI Computer: PC, HP cluster Operating system: Any, tested on Linux Has the code been vectorized or parallelized?: Yes RAM: 1 GB (256 MB is enough to run included test) Classification: 23 External routines: BLAS and LAPACK Nature of problem: Strongly correlated electrons systems, display a broad range of important phenomena, and their study is a major area of research in condensed matter physics. In this context, model Hamiltonians are used to simulate the relevant interactions of a given compound, and the relevant degrees of freedom. These studies rely on the use of tight-binding lattice models that consider electron localization, where states on one site can be labeled by spin and orbital degrees of freedom. The calculation of properties from these Hamiltonians is a computational intensive problem, since the Hilbert space over which these Hamiltonians act grows exponentially with the number of sites on the lattice. Solution method: The DMRG is a numerical variational technique to study quantum many body Hamiltonians. For one-dimensional and quasi one-dimensional systems, the
High Temperature, high pressure equation of state density correlations and viscosity correlations
Tapriyal, D.; Enick, R.; McHugh, M.; Gamwo, I.; Morreale, B.
2012-07-31
Global increase in oil demand and depleting reserves has derived a need to find new oil resources. To find these untapped reservoirs, oil companies are exploring various remote and harsh locations such as deep waters in Gulf of Mexico, remote arctic regions, unexplored deep deserts, etc. Further, the depth of new oil/gas wells being drilled has increased considerably to tap these new resources. With the increase in the well depth, the bottomhole temperature and pressure are also increasing to extreme values (i.e. up to 500 F and 35,000 psi). The density and viscosity of natural gas and crude oil at reservoir conditions are critical fundamental properties required for accurate assessment of the amount of recoverable petroleum within a reservoir and the modeling of the flow of these fluids within the porous media. These properties are also used to design appropriate drilling and production equipment such as blow out preventers, risers, etc. With the present state of art, there is no accurate database for these fluid properties at extreme conditions. As we have begun to expand this experimental database it has become apparent that there are neither equations of state for density or transport models for viscosity that can be used to predict these fundamental properties of multi-component hydrocarbon mixtures over a wide range of temperature and pressure. Presently, oil companies are using correlations based on lower temperature and pressure databases that exhibit an unsatisfactory predictive capability at extreme conditions (e.g. as great as {+-} 50%). From the perspective of these oil companies that are committed to safely producing these resources, accurately predicting flow rates, and assuring the integrity of the flow, the absence of an extensive experimental database at extreme conditions and models capable of predicting these properties over an extremely wide range of temperature and pressure (including extreme conditions) makes their task even more daunting.
Wacławczyk, M.; Grebenev, V. N.; Oberlack, M.
2017-04-01
The problem of turbulence statistics described by the Lundgren–Monin–Novikov (LMN) hierarchy of integro-differential equations is studied in terms of its group properties. For this we perform a Lie group analysis of a truncated LMN chain which presents the first two equations in an infinite set of integro-differential equations for the multi-point probability density functions (pdf’s) of velocity. A complete set of point transformations is derived for the one-point pdf’s and the independent variables: sample space of velocity, space and time. For this purpose we use a direct method based on the canonical Lie–Bäcklund operator. Due to the one-way coupling of correlation equations, the present results are complete in the sense that no additional symmetries exist for the first leading equation, even if the full infinite hierarchy is considered.
Lance, Amanda; Yang, Chih-Chao; Swamydas, Muthulekha; Dean, Delphine; Deitch, Sandy; Burg, Karen J L; Dréau, Didier
2016-01-01
The extracellular matrix (ECM) contributes to the generation and dynamic of normal breast tissue, in particular to the generation of polarized acinar and ductal structures. In vitro 3D culture conditions, including variations in the composition of the ECM, have been shown to directly influence the formation and organization of acinus-like and duct-like structures. Furthermore, the density of the ECM appears to also play a role in the normal mammary tissue and tumour formation. Here we show that the density of the ECM directly influences the number, organization and function of breast acini. Briefly, non-malignant human breast MCF10A cells were incubated in increasing densities of a Matrigel®-collagen I matrix. Elastic moduli near and distant to the acinus structures were measured by atomic force microscopy, and the number of acinus structures was determined. Immunochemistry was used to investigate the expression levels of E-cadherin, laminin, matrix metalloproteinase-14 and ß-casein in MCF10A cells. The modulus of the ECM was significantly increased near the acinus structures and the number of acinus structures decreased with the increase in Matrigel-collagen I density. As evaluated by the expression of laminin, the organization of the acinus structures present was altered as the density of the ECM increased. Increases in both E-cadherin and MMP14 expression by MCF10A cells as ECM density increased were also observed. In contrast, MCF10A cells expressed lower ß-casein levels as the ECM density increased. Taken together, these observations highlight the key role of ECM density in modulating the number, organization and function of breast acini.
Harris, Travis V.; Morokuma, Keiji, E-mail: morokuma@fukui.kyoto-u.ac.jp [Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103 (Japan); Kurashige, Yuki; Yanai, Takeshi [Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585 (Japan)
2014-02-07
The applicability of ab initio multireference wavefunction-based methods to the study of magnetic complexes has been restricted by the quickly rising active-space requirements of oligonuclear systems and dinuclear complexes with S > 1 spin centers. Ab initio density matrix renormalization group (DMRG) methods built upon an efficient parameterization of the correlation network enable the use of much larger active spaces, and therefore may offer a way forward. Here, we apply DMRG-CASSCF to the dinuclear complexes [Fe{sub 2}OCl{sub 6}]{sup 2−} and [Cr{sub 2}O(NH{sub 3}){sub 10}]{sup 4+}. After developing the methodology through systematic basis set and DMRG M testing, we explore the effects of extended active spaces that are beyond the limit of conventional methods. We find that DMRG-CASSCF with active spaces including the metal d orbitals, occupied bridging-ligand orbitals, and their virtual double shells already capture a major portion of the dynamic correlation effects, accurately reproducing the experimental magnetic coupling constant (J) of [Fe{sub 2}OCl{sub 6}]{sup 2−} with (16e,26o), and considerably improving the smaller active space results for [Cr{sub 2}O(NH{sub 3}){sub 10}]{sup 4+} with (12e,32o). For comparison, we perform conventional MRCI+Q calculations and find the J values to be consistent with those from DMRG-CASSCF. In contrast to previous studies, the higher spin states of the two systems show similar deviations from the Heisenberg spectrum, regardless of the computational method.
Streubel, A; Siepmann, J; Bodmeier, R
2003-01-01
The aim of this study was to develop and physicochemically characterize single unit, floating controlled drug delivery systems consisting of (i). polypropylene foam powder, (ii). matrix-forming polymer(s), (iii). drug, and (iv). filler (optional). The highly porous foam powder provided low density and, thus, excellent in vitro floating behavior of the tablets. All foam powder-containing tablets remained floating for at least 8 h in 0.1 N HCl at 37 degrees C. Different types of matrix-forming polymers were studied: hydroxypropyl methylcellulose (HPMC), polyacrylates, sodium alginate, corn starch, carrageenan, gum guar and gum arabic. The tablets eroded upon contact with the release medium, and the relative importance of drug diffusion, polymer swelling and tablet erosion for the resulting release patterns varied significantly with the type of matrix former. The release rate could effectively be modified by varying the "matrix-forming polymer/foam powder" ratio, the initial drug loading, the tablet geometry (radius and height), the type of matrix-forming polymer, the use of polymer blends and the addition of water-soluble or water-insoluble fillers (such as lactose or microcrystalline cellulose). The floating behavior of the low density drug delivery systems could successfully be combined with accurate control of the drug release patterns.
Sari, Salih [Hacettepe University, Department of Nuclear Engineering, Beytepe, 06800 Ankara (Turkey); Erguen, Sule [Hacettepe University, Department of Nuclear Engineering, Beytepe, 06800 Ankara (Turkey)], E-mail: se@nuke.hacettepe.edu.tr; Barik, Muhammet; Kocar, Cemil; Soekmen, Cemal Niyazi [Hacettepe University, Department of Nuclear Engineering, Beytepe, 06800 Ankara (Turkey)
2009-03-15
In this study, isothermal turbulent bubbly flow is mechanistically modeled. For the modeling, Fluent version 6.3.26 is used as the computational fluid dynamics solver. First, the mechanistic models that simulate the interphase momentum transfer between the gas (bubbles) and liquid (continuous) phases are investigated, and proper models for the known flow conditions are selected. Second, an interfacial area transport equation (IATE) solution is added to Fluent's solution scheme in order to model the interphase momentum transfer mechanisms. In addition to solving IATE, bubble number density (BND) approach is also added to Fluent and this approach is also used in the simulations. Different source/sink models derived for the IATE and BND models are also investigated. The simulations of experiments based on the available data in literature are performed by using IATE and BND models in two and three-dimensions. The results show that the simulations performed by using IATE and BND models agree with each other and with the experimental data. The simulations performed in three-dimensions give better agreement with the experimental data.
A new baryonic equation of state at sub-nuclear densities for core-collapse simulations
Furusawa, Shun; Yamada, Shoichi; Sumiyoshi, Kohsuke; Suzuki, Hideyuki [Department of Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku, Tokyo 169-8555 (Japan); Department of Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku, Tokyo 169-8555 (Japan) and Advanced Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku, Tokyo 169-8555 (Japan); Numazu College of Technology, Ooka 3600, Numazu, Shizuoka 410-8501 (Japan); Faculty of Science and Technology, Tokyo University of Science, Yamazaki 2641, Noda, Chiba 278-8510 (Japan)
2012-11-12
We construct a new equation of state for baryons at sub-nuclear densities for the use in core-collapse simulations of massive stars. The formulation is based on the nuclear statistical equilibrium description and the liquid drop approximation of nuclei. The model free energy to minimize is calculated by using relativistic mean field theory for nucleons and the mass formula for nuclei with atomic number up to {approx} 1000. We have also taken into account the pasta phase. We find that the free energy and other thermodynamical quantities are not very different from those given in the standard EOSs that adopt the single nucleus approximation. On the other hand, the average mass is systematically different, which may have an important effect to the rates of electron captures and coherent neutrino scatterings on nuclei in supernova cores. It is also interesting that the root mean square of the mass number is not very different from the average mass number, since the former is important for the evaluation of coherent scattering rates on nuclei but has been unavailable so far.
Equation of state of fluid helium at high temperatures and densities
CAI; Lingcang; CHEN; Qifeng; GU; Yunjun; ZHANG; Ying; ZHOU
2005-01-01
Hugoniot curves and shock temperatures of gas helium with initial temperature 293 K and three initial pressures 0.6, 1.2, and 5.0 Mpa were measured up to 15000 K using a two-stage light-gas gun and transient radiation pyrometer. It was found that the calculated Hugoniot EOS of gas helium at the same initial pressure using Saha equation with Debye-Hückel correction was in good agreement with the experimental data. The curve of the calculated shock wave velocity with the particle velocity of gas helium which is shocked from the initial pressure 5 Mpa and temperature 293 K, I.e., the D～u relation, D = C0+λu (u < 10 km/s, λ = 1.32) in a low pressure region, is approximately parallel with the fitted D～u (λ = 1.36) of liquid helium from the experimental data of Nellis et al. Our calculations show that the Hugoniot parameterλis independent of the initial density ρ0. The D～u curves of gas helium will transfer to another one and approach a limiting value of compression when their temperature elevates to about 18000 K and the ionization degree of the shocked gas helium reaches 10-3.
The Matrix Equation XA- AX=Xαg(X over Fields or Rings
Gerald Bourgeois
2014-01-01
Full Text Available Let n,α∈N≥2 and let K be an algebraically closed field with characteristic 0 or greater than n. We show that if f∈K[X] and A,B∈Mn(K satisfy [A,B]=f(A, then A,B are simultaneously triangularizable. Let R be a reduced ring such that n! is not a zero divisor and let A be a generic matrix over R; we show that X=0 is the sole solution of AX-XA=Xα. Let R be a commutative ring with unity; let A be similar to diag(λ1In1,…,λrInr such that, for every i≠j,λi-λj is not a zero divisor. If X is a nilpotent solution of XA-AX=Xαg(X where g∈R[X], then AX=XA.
Si, Xin; Ye, Xia
2016-10-01
This paper concerns an initial-boundary value problem of the inhomogeneous incompressible MHD equations in a smooth bounded domain. The viscosity and resistivity coefficients are density-dependent. The global well-posedness of strong solutions is established, provided the initial norms of velocity and magnetic field are suitably small in some sense, or the lower bound of the transport coefficients are large enough. More importantly, there is not any smallness condition on the density and its gradient.
Nakatani, Naoki; Chan, Garnet Kin-Lic
2013-04-07
We investigate tree tensor network states for quantum chemistry. Tree tensor network states represent one of the simplest generalizations of matrix product states and the density matrix renormalization group. While matrix product states encode a one-dimensional entanglement structure, tree tensor network states encode a tree entanglement structure, allowing for a more flexible description of general molecules. We describe an optimal tree tensor network state algorithm for quantum chemistry. We introduce the concept of half-renormalization which greatly improves the efficiency of the calculations. Using our efficient formulation we demonstrate the strengths and weaknesses of tree tensor network states versus matrix product states. We carry out benchmark calculations both on tree systems (hydrogen trees and π-conjugated dendrimers) as well as non-tree molecules (hydrogen chains, nitrogen dimer, and chromium dimer). In general, tree tensor network states require much fewer renormalized states to achieve the same accuracy as matrix product states. In non-tree molecules, whether this translates into a computational savings is system dependent, due to the higher prefactor and computational scaling associated with tree algorithms. In tree like molecules, tree network states are easily superior to matrix product states. As an illustration, our largest dendrimer calculation with tree tensor network states correlates 110 electrons in 110 active orbitals.
Measurement of the equation of state of solid-density copper heated with laser-accelerated protons
Feldman, S.; Dyer, G.; Kuk, D.; Ditmire, T.
2017-03-01
We present equation of state (EOS) measurements of solid-density copper heated to 5-10 eV. A copper sample was heated isochorically by hydrogen ions accelerated from an adjacent foil by a high intensity pulsed laser, and probed optically. The measured temperature and expansion are compared against simulations using the most up-to-date wide range EOS tables available.
Approximation Theory of Matrix Rank Minimization and Its Application to Quadratic Equations
Zhao, Yun-Bin
2010-01-01
Matrix rank minimization problems are gaining a plenty of recent attention in both mathematical and engineering fields. This class of problems, arising in various and across-discipline applications, is known to be NP-hard in general. In this paper, we aim at providing an approximation theory for the rank minimization problem, and prove that a rank minimization problem can be approximated to any level of accuracy via continuous optimization (especially, linear and nonlinear semidefinite programming) problems. One of the main results in this paper shows that if the feasible set of the problem has a minimum rank element with the least F-norm (i.e., Frobenius norm), then the solution of the approximation problem converges to the minimum rank solution of the original problem as the approximation parameter tends to zero. The tractability under certain conditions and convex relaxation of the approximation problem are also discussed. The methodology and results in this paper provide a new theoretical basis for the de...
Holota, Petr; Nesvadba, Otakar
2015-04-01
In this paper the reciprocal distance is used for generating Galerkin's approximations in the weak solution of Neumann's problem that has an important role in Earth's gravity field studies. The reciprocal distance has a natural tie to the fundamental solution of Laplace's partial differential equation and in the paper it is represented by means of an expansion into a series of oblate spheroidal harmonics. Subsequently, the gradient vector of the reciprocal distance is constructed. In the computation of its components the expansion mentioned above is employed. The paper then focuses on the scalar product of reciprocal distance gradients in two different points and in particular on a series representation of a volume integral of the scalar product spread over an unbounded domain given by the exterior of an oblate spheroid (oblate ellipsoid of revolution). The integral yields the entries of Galerkin's matrix. The numerical interpretation of all the expansions used as well as the respective software implementation within the OpenCL framework is treated, which concerns also a numerical evaluation of Legendre functions of a real and an imaginary argument. In parallel an approximate closed formula expressing the entries of Galerkin's matrix (with an accuracy up to terms multiplied by the square of numerical eccentricity) is derived for convenience and comparison. The paper is added extensive numerical examples that illustrate the approach applied and demonstrate the accuracy of the derived formulas. Aspects related to practical applications are discussed.
Li, Yonghui; Ullrich, Carsten
2013-03-01
The time-dependent transition density matrix (TDM) is a useful tool to visualize and interpret the induced charges and electron-hole coherences of excitonic processes in large molecules. Combined with time-dependent density functional theory on a real-space grid (as implemented in the octopus code), the TDM is a computationally viable visualization tool for optical excitation processes in molecules. It provides real-time maps of particles and holes which gives information on excitations, in particular those that have charge-transfer character, that cannot be obtained from the density alone. Some illustration of the TDM and comparison with standard density difference plots will be shown for photoexcited organic donor-acceptor molecules. This work is supported by NSF Grant DMR-1005651
Mathews, Grant J.; Meixner, Matthew; Olson, J. Pocahontas; Lan, Nguyen Q.; Dalhed, Holister E.
2013-10-01
We present an updated and improved equation of state (which we call the NDL EoS) for use in neutron-star structure and core-collapse supernova simulations. This EoS is begins with a framework originally developed by Bowers & Wilson, but there are numerous changes. Among them are: (1) a reformulation in the context of density functional theory; (2) the possibility of the formation of material with a net proton excess (Ye > 0 . 5); (3) an improved treatment of the nuclear statistical equilibrium and the transition to heavy nuclei as the density approaches nuclear matter density; (4) an improved treatment of the effects of pions in the regime above nuclear matter density including the incorporation of all the known mesonic and baryonic states at high temperature; (5) the effects of 3-body nuclear forces at high densities; and (6) the possibility of a first-order or crossover transition to a QCD chiral symmetry restoration and deconfinement phase at densities above nuclear matter density. This paper details the physics of, and constraints on, this new EoS and describes its implementation in numerical simulations. We show comparisons of this EoS with other equations of state commonly used in supernova collapse simulations. Work at the University of Notre Dame is supported by the U.S. Department of Energy under Nuclear Theory Grant DE-FG02-95-ER40934.
Fischer, Tobias [University of Wroclaw, Wroclaw (Poland)
2016-03-15
In this article the role of the supersaturation density equation of state (EOS) is explored in simulations of failed core-collapse supernova explosions. Therefore the nuclear EOS is extended via a one-parameter excluded-volume description for baryons, taking into account their finite and increasing volume with increasing density in excess of saturation density. Parameters are selected such that the resulting supernova EOS represent extreme cases, with high pressure variations at supersaturation density which feature extreme stiff and soft EOS variants of the reference case, i.e. without excluded-volume corrections. Unlike in the interior of neutron stars with central densities in excess of several times saturation density, central densities of core-collapse supernovae reach only slightly above saturation density. Hence, the impact of the supersaturation density EOS on the supernova dynamics as well as the neutrino signal is found to be negligible. It is mainly determined from the low- and intermediate-density domain, which is left unmodified within this generalized excluded volume approach. (orig.)
Van Aggelen, Helen; Bultinck, Patrick; Verstichel, Brecht; Van Neck, Dimitri; Ayers, Paul W
2009-07-21
The behaviour of diatomic molecules is examined using the variational second-order density matrix method under the P, Q and G conditions. It is found that the method describes the dissociation limit incorrectly, with fractional charges on the well-separated atoms. This can be traced back to the behaviour of the energy versus the number of electrons for the isolated atoms. It is shown that the energies for fractional charges are much too low.
Zhao, Zhengji
We study the reduced density matrix method, a variational approach for electronic structure calculations based on the two-body reduced density matrix. This method minimizes the ground state energy with respect to the two-body reduced density matrix subject to some conditions which it must satisfy, known as N-representability conditions. The resulting optimization problem is a semidefinite program, a convex optimization problem for which computational methods have greatly advanced during the past decade. Two significant advances are reported in this thesis. First, we formulate the reduced density matrix method using the dual formulation of semidefinite programming instead of the previously-used primal one; this results in substantial computational savings and makes it possible to study larger systems than was done previously. Second, in addition to the previously-used P, Q and G conditions we investigate a pair of positive semidefinite conditions that has a three-index form; we call them the T1 and T2 conditions. We find that the inclusion of the T1 and T2 conditions gives a significant improvement over results previously obtained using only the P, Q and G conditions; and provides in all cases we have studied (47 molecules) more accurate results than other more familiar methods: Hartree-Fork; 2nd order Moller-Plesset method (MP2), singly and doubly substituted configuration interaction (SDCI), quadratic configuration interaction including single and double substitutions (QCISD), Brueckner doubles (with triples) (BD(T)) and coupled cluster singles and doubles with perturbational treatment of triples (CCSD(T)).
Sun, Shuyu
2012-09-01
In this paper we introduce a new technique for the numerical solution of the various partial differential equations governing flow and transport phenomena in porous media. This method is proposed to be used in high level programming languages like MATLAB, Python, etc., which show to be more efficient for certain mathematical operations than for others. The proposed technique utilizes those operations in which these programming languages are efficient the most and keeps away as much as possible from those inefficient, time-consuming operations. In particular, this technique is based on the minimization of using multiple indices looping operations by reshaping the unknown variables into one-dimensional column vectors and performing the numerical operations using shifting matrices. The cell-centered information as well as the face-centered information are shifted to the adjacent face-center and cell-center, respectively. This enables the difference equations to be done for all the cells at once using matrix operations rather than within loops. Furthermore, for results post-processing, the face-center information can further be mapped to the physical grid nodes for contour plotting and stream lines constructions. In this work we apply this technique to flow and transport phenomena in porous media. © 2012 Elsevier Ltd.
Miura, Shinichi; Okazaki, Susumu
2001-09-01
In this paper, the path integral molecular dynamics (PIMD) method has been extended to employ an efficient approximation of the path action referred to as the pair density matrix approximation. Configurations of the isomorphic classical systems were dynamically sampled by introducing fictitious momenta as in the PIMD based on the standard primitive approximation. The indistinguishability of the particles was handled by a pseudopotential of particle permutation that is an extension of our previous one [J. Chem. Phys. 112, 10 116 (2000)]. As a test of our methodology for Boltzmann statistics, calculations have been performed for liquid helium-4 at 4 K. We found that the PIMD with the pair density matrix approximation dramatically reduced the computational cost to obtain the structural as well as dynamical (using the centroid molecular dynamics approximation) properties at the same level of accuracy as that with the primitive approximation. With respect to the identical particles, we performed the calculation of a bosonic triatomic cluster. Unlike the primitive approximation, the pseudopotential scheme based on the pair density matrix approximation described well the bosonic correlation among the interacting atoms. Convergence with a small number of discretization of the path achieved by this approximation enables us to construct a method of avoiding the problem of the vanishing pseudopotential encountered in the calculations by the primitive approximation.
Yanai, Takeshi; Saitow, Masaaki; Xiong, Xiao-Gen; Chalupský, Jakub; Kurashige, Yuki; Guo, Sheng; Sharma, Sandeep
2017-09-07
We present the development of the multistate multireference second-order perturbation theory (CASPT2) with multi-root references, which are described using the density matrix renormalization group (DMRG) method to handle a large active space. The multistate first-order wave functions are expanded into the internally contracted (IC) basis of the single-state single-reference (SS-SR) scheme, which is shown to be the most feasible variant to use DMRG references. The feasibility of the SS-SR scheme comes from two factors: first, it formally does not require the fourth-order transition reduced density matrix (TRDM); and second, the computational complexity scales linearly with the number of the reference states. The extended multistate (XMS) treatment is further incorporated, giving suited treatment of the zeroth-order Hamiltonian despite the fact that the SS-SR based IC basis is not invariant with respect the XMS rotation. In addition, the state-specific fourth-order reduced density matrix (RDM) is eliminated in an approximate fashion using the cumulant reconstruction formula, as also done in the previous state-specific DMRG-cu(4)-CASPT2 approach. The resultant method, referred to as DMRG-cu(4)-XMS-CASPT2, uses the RDMs and TRDMs of up to third-order provided by the DMRG calculation. The multistate potential energy curves of the photoisomerization of diarylethene derivatives with CAS(26e,24o) are presented to illustrate the applicability of our theoretical approach.
矩阵方程XTAX=B的一类反问题%A CLASS OF INVERSE PROBLEMS OF MATRIX EQUATION XT AX = B
郭翠平; 胡锡炎; 张磊
2004-01-01
A=(aij)∈Rn×n is known as the bisymmetric positive semi-definite matrix if aij=aji =an-j+1,n-i+t(i.j =1,2,...n) and A ≥0, We denote, the set of all n×n bisymmetric positive semi-definite matrices by BSR0n×n. In this paper, for the given matrix equation XTAX=B with X∈Rn×n. B ∈Rm×n we are going to find the matrix solution .A∈BSR0n×n to the given matrix equation. To be more precise, the necessary and sufficient conditions for the existence of such solutions are turned out. Moreover, the general forms of the solutions are also derived by virtue of the singular value decomposition,
2013-01-01
Abstract Formation of new blood vessels is essential for vascular repair and remodeling, and it is known that biomechanical properties of extracellular matrix play a major role in this process. Our earlier studies have also shown that exposing endothelial cells to oxidized modification of low-density lipoproteins (oxLDL) increases endothelial stiffness and facilitates their ability to form cellular networks, suggesting that it facilitates endothelial angiogenic potential. The goal of this study, therefore, was to test the interrelationship between matrix stiffness and oxLDL in the regulation of angiogenesis. Our results show that, as expected, an increase in matrix stiffness inhibited endothelial network formation and that exposure to oxLDL significantly facilitated this process. We also show, however, that oxLDL-induced facilitation of endothelial networks was observed only in stiff (3 mg/mL) but not in soft (1 mg/mL) collagen gels, resulting in blunting the effect of matrix stiffness. Also unexpectedly, we show that an increase in matrix stiffness results in a significant increase in the number of capillary lumens that are formed by single cells or pairs of cells, suggesting that while endothelial connectivity is impaired, formation of single-cell lumens is facilitated. oxLDL facilitates lumen formation, but this effect is also matrix dependent and is observed only in soft gels and not in stiff gels. Finally, an increase in both matrix stiffness and oxLDL exposure results in changes in capillary morphology, with the formation of larger capillary lumens. Overall, our study suggests that oxLDL plays an important role in formation of new capillaries and their morphology and that this effect is critically dependent on the extracellular environment’s compliance, thereby underlining the importance of the interdependence of these parameters. PMID:24618546
Abbey, Colette A; Bayless, Kayla J
2014-09-01
This study was designed to determine the optimal conditions required for known pro-angiogenic stimuli to elicit successful endothelial sprouting responses. We used an established, quantifiable model of endothelial cell (EC) sprout initiation where ECs were tested for invasion in low (1 mg/mL) and high density (5 mg/mL) 3D collagen matrices. Sphingosine 1-phosphate (S1P) alone, or S1P combined with stromal derived factor-1α (SDF) and phorbol ester (TPA), elicited robust sprouting responses. The ability of these factors to stimulate sprouting was more effective in higher density collagen matrices. S1P stimulation resulted in a significant increase in invasion distance, and with the exception of treatment groups containing phorbol ester, invasion distance was longer in 1mg/mL compared to 5mg/mL collagen matrices. Closer examination of cell morphology revealed that increasing matrix density and supplementing with SDF and TPA enhanced the formation of multicellular structures more closely resembling capillaries. TPA enhanced the frequency and size of lumen formation and correlated with a robust increase in phosphorylation of p42/p44 Erk kinase, while S1P and SDF did not. Also, a higher number of significantly longer extended processes formed in 5mg/mL compared to 1mg/mL collagen matrices. Because collagen matrices at higher density have been reported to be stiffer, we tested for changes in the mechanosensitive protein, zyxin. Interestingly, zyxin phosphorylation levels inversely correlated with matrix density, while levels of total zyxin did not change significantly. Immunofluorescence and localization studies revealed that total zyxin was distributed evenly throughout invading structures, while phosphorylated zyxin was slightly more intense in extended peripheral processes. Silencing zyxin expression increased extended process length and number of processes, while increasing zyxin levels decreased extended process length. Altogether these data indicate that ECs
Wu, Yue; Bamgbade, Babatunde A; Burgess, Ward A; Tapriyal, Deepak; Baled, Hseen O; Enick, Robert M; McHugh, Mark A
2013-07-25
The cis and trans conformation of a branched cyclic hydrocarbon affects the packing and, hence, the density, exhibited by that compound. Reported here are density data for branched cyclohexane (C6) compounds including methylcyclohexane, ethylcyclohexane (ethylcC6), cis-1,2-dimethylcyclohexane (cis-1,2), cis-1,4-dimethylcyclohexane (cis-1,4), and trans-1,4-dimethylcyclohexane (trans-1,4) determined at temperatures up to 525 K and pressures up to 275 MPa. Of the four branched C6 isomers, cis-1,2 exhibits the largest densities and the smallest densities are exhibited by trans-1,4. The densities are modeled with the Peng-Robinson (PR) equation of state (EoS), the high-temperature, high-pressure, volume-translated (HTHP VT) PREoS, and the perturbed chain, statistical associating fluid theory (PC-SAFT) EoS. Model calculations highlight the capability of these equations to account for the different densities observed for the four isomers investigated in this study. The HTHP VT-PREoS provides modest improvements over the PREoS, but neither cubic EoS is capable of accounting for the effect of isomer structural differences on the observed densities. The PC-SAFT EoS, with pure component parameters from the literature or from a group contribution method, provides improved density predictions relative to those obtained with the PREoS or HTHP VT-PREoS. However, the PC-SAFT EoS, with either set of parameters, also cannot fully account for the effect of the C6 isomer structure on the resultant density.
Wu, Yue; Bamgbade, Babatunde A; Burgess, Ward A; Tapriyal, Deepak; Baled, Hseen O; Enick, Robert M; McHugh, Mark
2013-07-25
The cis and trans conformation of a branched cyclic hydrocarbon affects the packing and, hence, the density, exhibited by that compound. Reported here are density data for branched cyclohexane (C6) compounds including methylcyclohexane, ethylcyclohexane (ethylcC6), cis-1,2-dimethylcyclohexane (cis-1,2), cis-1,4-dimethylcyclohexane (cis-1,4), and trans-1,4-dimethylcyclohexane (trans-1,4) determined at temperatures up to 525 K and pressures up to 275 MPa. Of the four branched C6 isomers, cis-1,2 exhibits the largest densities and the smallest densities are exhibited by trans-1,4. The densities are modeled with the Peng–Robinson (PR) equation of state (EoS), the high-temperature, high-pressure, volume-translated (HTHP VT) PREoS, and the perturbed chain, statistical associating fluid theory (PC-SAFT) EoS. Model calculations highlight the capability of these equations to account for the different densities observed for the four isomers investigated in this study. The HTHP VT-PREoS provides modest improvements over the PREoS, but neither cubic EoS is capable of accounting for the effect of isomer structural differences on the observed densities. The PC-SAFT EoS, with pure component parameters from the literature or from a group contribution method, provides improved density predictions relative to those obtained with the PREoS or HTHP VT-PREoS. However, the PC-SAFT EoS, with either set of parameters, also cannot fully account for the effect of the C6 isomer structure on the resultant density.
Oberhofer, Harald; Blumberger, Jochen
2010-12-01
We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q-) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ( { } )^{1/2} = 6.7 {mH}, is significantly higher than the value obtained for the minimum energy structure, | {H_ab } | = 3.8 {mH}. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q- in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.
Balawender, Robert
2009-01-01
A unified formulation of the equilibrium state of a many-electron system in terms of an ensemble (mixed-state) density matrix, which applies the maximum entropy principle combined with the use of Massieu-Planck function, is presented. The properties of the characteristic functionals for macrocanonical ensemble are established. Their extension to other ensembles is accomplished via a Legendre transform. The relations between equilibrium states defined by a formal mathematical procedure and by criteria adopted for traditional (Gibbs, Helmholtz) potentials are investigated using Massieu-Planck transform. The preeminence of the Massieu-Planck function over the traditional thermodynamic potentials is discussed in detail on an example of their second derivatives. Introduced functions are suitable for application to the extensions of the density functional theory, both at finite and zero temperatures.
van Meer, R.; Gritsenko, O. V.; Baerends, E. J.
2015-10-01
Linear response density matrix functional theory has been shown to solve the main problems of time-dependent density functional theory (deficient in case of double, charge transfer and bond breaking excitations). However, the natural orbitals preclude the description of excitations as (approximately) simple orbital-to-orbital transitions: many weakly occupied 'virtual' natural orbitals are required to describe the excitations. Kohn-Sham orbitals on the other hand afford for many excitations such a simple orbital description. In this communication we show that a transformation of the set of weakly occupied NOs can be defined such that the resulting natural excitation orbitals (NEOs) restore the single orbital transition structure for excitations generated by the linear response DMFT formalism.
Brown Jackie
2004-06-01
Full Text Available Abstract Background Acute hyperglycaemia is an independent cardiovascular risk factor in Type 2 diabetes which may be mediated through increased oxidative damage to plasma low density lipoprotein, and in vitro, high glucose concentrations promote proatherogenic adhesion molecule expression and matrix metalloproteinase expression. Methods We examined these atherogenic risk markers in 21 subjects with Type 2 diabetes and 20 controls during an oral 75 g glucose tolerance test. Plasma soluble adhesion molecule concentrations [E-selectin, VCAM-1 and ICAM-1], plasma matrix metalloproteinases [MMP-3 and 9] and plasma LDL oxidisability were measured at 30 minute intervals. Results In the diabetes group, the concentrations of all plasma soluble adhesion molecules fell promptly [all p Conclusions A glucose load leads to a rapid fall in plasma soluble adhesion molecule concentrations in Type 2 diabetes and controls, perhaps reflecting reduced generation of soluble from membrane forms during enhanced leukocyte – endothelial adhesion or increased hepatic clearance, without changes in plasma matrix metalloproteinase concentrations or low density lipoprotein oxidisability. These in vivo findings are in contrast with in vitro data.
2007-01-01
In this paper,we study the one-dimensional motion of viscous gas with a general pres- sure law and a general density-dependent viscosity coefficient when the initial density connects to the vacuum state with a jump.We prove the global existence and the uniqueness of weak solutions to the compressible Navier-Stokes equations by using the line method.For this,some new a priori estimates are obtained to take care of the general viscosity coefficientμ(ρ)instead ofρ~θ.
Mei-man SUN; Chang-jiang ZHU
2007-01-01
In this paper, we study the one-dimensional motion of viscous gas with a general pressure law and a general density-dependent viscosity coefficient when the initial density connects to the vacuum state with a jump. We prove the global existence and the uniqueness of weak solutions to the compressible Navier-Stokes equations by using the line method. For this, some new a priori estimates are obtained to take care of the general viscosity coefficient μ(ρ) instead of ρθ.
Very high cell density perfusion of CHO cells anchored in a non-woven matrix-based bioreactor.
Zhang, Ye; Stobbe, Per; Silvander, Christian Orrego; Chotteau, Véronique
2015-11-10
Recombinant Chinese Hamster Ovary (CHO) cells producing IgG monoclonal antibody were cultivated in a novel perfusion culture system CellTank, integrating the bioreactor and the cell retention function. In this system, the cells were harbored in a non-woven polyester matrix perfused by the culture medium and immersed in a reservoir. Although adapted to suspension, the CHO cells stayed entrapped in the matrix. The cell-free medium was efficiently circulated from the reservoir into- and through the matrix by a centrifugal pump placed at the bottom of the bioreactor resulting in highly homogenous concentrations of the nutrients and metabolites in the whole system as confirmed by measurements from different sampling locations. A real-time biomass sensor using the dielectric properties of living cells was used to measure the cell density. The performances of the CellTank were studied in three perfusion runs. A very high cell density measured as 200 pF/cm (where 1 pF/cm is equivalent to 1 × 10(6)viable cells/mL) was achieved at a perfusion rate of 10 reactor volumes per day (RV/day) in the first run. In the second run, the effect of cell growth arrest by hypothermia at temperatures lowered gradually from 37 °C to 29 °C was studied during 13 days at cell densities above 100 pF/cm. Finally a production run was performed at high cell densities, where a temperature shift to 31 °C was applied at cell density 100 pF/cm during a production period of 14 days in minimized feeding conditions. The IgG concentrations were comparable in the matrix and in the harvest line in all the runs, indicating no retention of the product of interest. The cell specific productivity was comparable or higher than in Erlenmeyer flask batch culture. During the production run, the final harvested IgG production was 35 times higher in the CellTank compared to a repeated batch culture in the same vessel volume during the same time period.
Duan, Ran; Guo, Ai; Zhu, Changjiang
2017-04-01
We obtain existence and uniqueness of global strong solution to one-dimensional compressible Navier-Stokes equations for ideal polytropic gas flow, with density dependent viscosity and temperature dependent heat conductivity under stress-free and thermally insulated boundary conditions. Here we assume viscosity coefficient μ (ρ) = 1 +ρα and heat conductivity coefficient κ (θ) =θβ for all α ∈ [ 0 , ∞) and β ∈ (0 , + ∞).
Hornišová, K; Billik, P
2014-01-01
Traditional technique of horn equation solved by transfer matrices as a model of vibration of ultrasonic systems consisting of sectional transducer, horn and load is discussed. Expression of vibration modes as a ratio of solutions of two Schrödinger equations gives better insight to the structure of a transfer matrix and properties of amplitudes of displacement and strain, and enables more systematic search for analytic solutions. Incorrectness of impedance matrix method and of equivalent circuit method on one hand and correctness and advantages of transfer matrix method in avoiding numerical artifacts and revealing the real features of the model on the other hand are demonstrated on examples. Discontinuous dependence of the nth resonant value on parameters of ultrasonic system, recently described in Sturm-Liouville theory, and consequently, a jump from half-wave to full-wave mode, is observed in a transducer model.
Ruban, V P
2016-01-01
The dynamics of a vortex filament in a trapped Bose-Einstein condensate is considered when the equilibrium density of the condensate, in rotating with angular velocity ${\\bf\\Omega}$ coordinate system, is Gaussian with a quadratic form ${\\bf r}\\cdot\\hat D{\\bf r}$. It is shown that equation of motion of the filament in the local induction approximation admits a class of exact solutions in the form of a straight moving vortex, ${\\bf R}(\\beta,t)=\\beta {\\bf M}(t) +{\\bf N}(t)$, where $\\beta$ is a longitudinal parameter, and $t$ is the time. The vortex is in touch with an ellipsoid, as it follows from the conservation laws ${\\bf N}\\cdot \\hat D {\\bf N}=C_1$ and ${\\bf M}\\cdot \\hat D {\\bf N}=C_0=0$. Equation of motion for the tangent vector ${\\bf M}(t)$ turns out to be closed, and it has the integrals ${\\bf M}\\cdot \\hat D {\\bf M}=C_2$, $(|{\\bf M}| -{\\bf M}\\cdot\\hat G{\\bf \\Omega})=C$, where the matrix $\\hat G=2(\\hat I \\mbox{Tr\\,} \\hat D -\\hat D)^{-1}$. Intersection of the corresponding level surfaces determines trajecto...
Roemelt, Michael
2015-07-01
Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.
Fourier-Legendre expansion of the one-electron density-matrix of ground-state two-electron atoms
Ragot, Sebastien; Ruiz, Maria Belen
2009-01-01
The density-matrix rho(r, r') of a spherically symmetric system can be expanded as a Fourier-Legendre series of Legendre polynomials Pl(cos(theta) = r.r'/rr'). Application is here made to harmonically trapped electron pairs (i.e. Moshinsky's and Hooke's atoms), for which exact wavefunctions are known, and to the helium atom, using a near-exact wavefunction. In the present approach, generic closed form expressions are derived for the series coefficients of rho(r, r'). The series expansions are...
Ness, H
2013-08-01
In this paper, we formally demonstrate that the nonequilibrium density matrix developed by Hershfield for the steady state has the form of a McLennan-Zubarev nonequilibrium ensemble. The correction term in this pseudoequilibrium Gibbs-like ensemble is directly related to the entropy production in the quantum open system. The fact that both methods state that a nonequilibrium steady state can be mapped onto a pseudoequilibrium, permits us to develop nonequilibrium quantities from formal expressions equivalent to the equilibrium case. We provide an example: the derivation of a nonequilibrium distribution function for the electron population in a scattering region in the context of quantum transport.
Khemani, Vedika; Pollmann, Frank; Sondhi, S L
2016-06-17
The eigenstates of many-body localized (MBL) Hamiltonians exhibit low entanglement. We adapt the highly successful density-matrix renormalization group method, which is usually used to find modestly entangled ground states of local Hamiltonians, to find individual highly excited eigenstates of MBL Hamiltonians. The adaptation builds on the distinctive spatial structure of such eigenstates. We benchmark our method against the well-studied random field Heisenberg model in one dimension. At moderate to large disorder, the method successfully obtains excited eigenstates with high accuracy, thereby enabling a study of MBL systems at much larger system sizes than those accessible to exact-diagonalization methods.
Influence of Hemp Fibers Pre-processing on Low Density Polyethylene Matrix Composites Properties
Kukle, S.; Vidzickis, R.; Zelca, Z.; Belakova, D.; Kajaks, J.
2016-04-01
In present research with short hemp fibres reinforced LLDPE matrix composites with fibres content in a range from 30 to 50 wt% subjected to four different pre-processing technologies were produced and such their properties as tensile strength and elongation at break, tensile modulus, melt flow index, micro hardness and water absorption dynamics were investigated. Capillary viscosimetry was used for fluidity evaluation and melt flow index (MFI) evaluated for all variants. MFI of fibres of two pre-processing variants were high enough to increase hemp fibres content from 30 to 50 wt% with moderate increase of water sorption capability.
Density induced phase transitions in QED$_\\mathrm{2}$ - A study with matrix product states
Bañuls, Mari Carmen; Cirac, J Ignacio; Jansen, Karl; Kühn, Stefan
2016-01-01
We numerically study the zero temperature phase structure of the multi-flavor Schwinger model at non-zero chemical potential. Using matrix product states, we reproduce analytical results for the phase structure for two flavors in the massless case and extend the computation to the massive case, where no analytical predictions are available. Our calculations allow us to locate phase transitions in the mass-chemical potential plane with great precision, and provide a concrete example of tensor networks overcoming the sign problem in a lattice gauge theory calculation.
Density induced phase transitions in the Schwinger model. A study with matrix product states
Banuls, Mari Carmen; Cirac, J. Ignacio; Kuehn, Stefan [Max-Planck-Institut fuer Quantenoptik (MPQ), Garching (Germany); Cichy, Krzysztof [Frankfurt Univ. (Germany). Inst. fuer Theoretische Physik; Adam Mickiewicz Univ., Poznan (Poland). Faculty of Physics; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC
2017-02-15
We numerically study the zero temperature phase structure of the multiflavor Schwinger model at nonzero chemical potential. Using matrix product states, we reproduce analytical results for the phase structure for two flavors in the massless case and extend the computation to the massive case, where no analytical predictions are available. Our calculations allow us to locate phase transitions in the mass-chemical potential plane with great precision and provide a concrete example of tensor networks overcoming the sign problem in a lattice gauge theory calculation.
Buchman, Omri; Baer, Roi
2017-09-01
The one-body density matrix (OBDM) is a fundamental contraction of the Bose-Einstein condensate wave function, encapsulating its one-body properties. It serves as a major analysis tool with which the condensed component of the density can be identified. Despite its cardinal importance, calculating the ground-state OBDM of trapped interacting bosons is a challenge and to date OBDM calculations have been published only for homogeneous systems or for trapped weakly interacting bosons. In this paper we discuss an approach for computing the OBDM based on a double-walker diffusion Monte Carlo random walk coupled with a stochastic permanent calculation. We here describe the method and study some of its statistical convergence and properties applying it to some model systems.
Chin, Alex W; Plenio, Martin B
2011-01-01
This chapter gives a self-contained review of the how standard open quantum system Hamiltonians can be mapped analytically onto representations in which the environments appear as one dimensional harmonic chains with nearest neighbour interactions. This mapping, carried out rigorously using orthogonal polynomial theory, then allows the full evolution of the system and environment to be simulated using time-adaptive density matrix renormalisation group methods. With the combination of these two techniques, numerically-exact results can be obtained for dissipative quantum systems in the presence of arbitrarily complex environmental spectral functions, and the correlations and processes in the environment which drive the effectively irreversible dynamics of the reduced state of the quantum system can be explored in real time. The chain representation also reveals a number of universal features of harmonic environments characterised by a spectral density which are discussed here.
Ohyabu, Yoshimi; Yunoki, Shunji; Hatayama, Hirosuke; Teranishi, Yoshikazu
2013-11-01
Collagen-based 3-D hydrogels often lack sufficient mechanical strength for tissue engineering. We developed a method for fabrication of high-density collagen fibril matrix (CFM) gels from concentrated solutions of uncleaved gelatin (UCG). Denatured random-coil UCG exhibited more rapid and efficient renaturation into collagen triple-helix than cleaved gelatin (CG) over a broad range of setting temperatures. The UCG solution formed opaque gels with high-density reconstituted collagen fibrils at 28-32 °C and transparent gels similar to CG at 5%) and elasticity (1.28 ± 0.15 kPa at 5% and 4.82 ± 0.38 kPa at 8%) with minimal cell loss. The elastic modulus of these gels was higher than that of conventional CFM containing 0.5% collagen. High-strength CFM may provide more durable hydrogels for tissue engineering and regenerative medicine.
Niklasson, Anders; Coe, Joshua; Cawkwell, Marc
2011-06-01
Linear response calculations based on density matrix perturbation theory [A. M. N. Niklasson and M. Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] have been developed within a self-consistent tight-binding method for extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett., 100, 123004 (2008)]. Besides the nuclear coordinates, extended auxiliary electronic degrees of freedom are added to the regular Born-Oppenheimer Lagrangian, both for the electronic ground state and response densities. This formalism enables highly efficient, on-the-fly, analytic computations of the polarizability autocorrelation functions and the Raman spectra during energy conserving Born-Oppenheimer molecular dynamics trajectories. We will illustrate these capabilities via time-resolved Raman spectra computed during explicit, reactive molecular dynamics simulations of the shock compression of methane, benzene, tert-butylacetylene. Comparisons will be made with experimental results where possible.
Lattice QCD at non-vanishing density phase diagram, equation of state
Csikor, Ferenc; Fodor, Z; Katz, S D; Szabó, K K; Tóth, A I
2003-01-01
We propose a method to study lattice QCD at non-vanishing temperature (T) and chemical potential (\\mu). We use n_f=2+1 dynamical staggered quarks with semi-realistic masses on L_t=4 lattices. The critical endpoint (E) of QCD on the Re(\\mu)-T plane is located. We calculate the pressure (p), the energy density (\\epsilon) and the baryon density (n_B) of QCD at non-vanishing T and \\mu.
Kaldamäe, L; Körner, J G
2016-01-01
We provide analytical results for the $O(\\alpha_s)$ corrections to the double-spin density matrix elements in the reaction $e^+e^-\\to t\\bar t$. These concern the elements $ll$, $lt$, $ln$, $tt$, $tn$, and $nn$ of the double-spin density matrix elements where $l,t,n$ stand for longitudinal, transverse and normal orientations with respect to the beam frame spanned by the electron and the top quark momentum.
Johnsen, Kristinn; Yngvason, Jakob
1996-01-01
and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...
Hu, Zi-Xiang, E-mail: zihu@princeton.edu [Department of Electrical Engineering, Princeton University, Princeton, NJ 08544 (United States); Department of Physics, ChongQing University, ChongQing 400044 (China); Papić, Z.; Johri, S.; Bhatt, R.N. [Department of Electrical Engineering, Princeton University, Princeton, NJ 08544 (United States); Schmitteckert, Peter [Institut für Nanotechnologie, Forschungszentrum Karlsruhe, D-76021 Karlsruhe (Germany)
2012-06-18
We report a systematic study of the fractional quantum Hall effect (FQHE) using the density-matrix renormalization group (DMRG) method on two different geometries: the sphere and the cylinder. We provide convergence benchmarks based on model Hamiltonians known to possess exact zero-energy ground states, as well as an analysis of the number of sweeps and basis elements that need to be kept in order to achieve the desired accuracy. The ground state energies of the Coulomb Hamiltonian at ν=1/3 and ν=5/2 filling are extracted and compared with the results obtained by previous DMRG implementations in the literature. A remarkably rapid convergence in the cylinder geometry is noted and suggests that this boundary condition is particularly suited for the application of the DMRG method to the FQHE. -- Highlights: ► FQHE is a two-dimensional physics. ► Density-matrix renormalization group method applied to FQH systems. ► Benchmark study both on sphere and cylinder geometry.
Raychaudhuri equation in the self-consistent Einstein-Cartan theory with spin-density
Fennelly, A. J.; Krisch, Jean P.; Ray, John R.; Smalley, Larry L.
1988-01-01
The physical implications of the Raychaudhuri equation for a spinning fluid in a Riemann-Cartan spacetime is developed and discussed using the self-consistent Lagrangian based formulation for the Einstein-Cartan theory. It was found that the spin-squared terms contribute to expansion (inflation) at early times and may lead to a bounce in the final collapse. The relationship between the fluid's vorticity and spin angular velocity is clarified and the effect of the interaction terms between the spin angular velocity and the spin in the Raychaudhuri equation investigated. These results should prove useful for studies of systems with an intrinsic spin angular momentum in extreme astrophysical or cosmological problems.