DEFF Research Database (Denmark)
Sharma, S.; Pittalis, S.; Kurth, S.
2007-01-01
The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero external magnetic field. We find that for magnetic (Fe, Co......, and Ni) and nonmagnetic (Si and Ge) solids, the exact-exchange current-spin-density functional approach does not significantly improve the accuracy of the corresponding spin-density functional results....
International Nuclear Information System (INIS)
Yamanaka, Shusuke; Takeda, Ryo; Nakata, Kazuto; Takada, Toshikazu; Shoji, Mitsuo; Kitagawa, Yasutaka; Yamaguchi, Kizashi
2007-01-01
We present a simple quantum correction scheme for ab initio Kohn-Sham spin density functional theory (KS-SDFT). This scheme is based on a mapping from ab initio results to a Heisenberg model Hamiltonian. The effective exchange integral is estimated by using energies and spin correlation functionals calculated by ab initio KS-SDFT. The quantum-corrected spin-correlation functional is open to be designed to cover specific quantum spin fluctuations. In this article, we present a simple correction for dinuclear compounds having multiple bonds. The computational results are discussed in relation to multireference (MR) DFT, by which we treat the quantum many-body effects explicitly
Spin-density functional for exchange anisotropic Heisenberg model
International Nuclear Information System (INIS)
Prata, G.N.; Penteado, P.H.; Souza, F.C.; Libero, Valter L.
2009-01-01
Ground-state energies for antiferromagnetic Heisenberg models with exchange anisotropy are estimated by means of a local-spin approximation made in the context of the density functional theory. Correlation energy is obtained using the non-linear spin-wave theory for homogeneous systems from which the spin functional is built. Although applicable to chains of any size, the results are shown for small number of sites, to exhibit finite-size effects and allow comparison with exact-numerical data from direct diagonalization of small chains.
Spin Propensities of Octahedral Complexes From Density Functional Theory
DEFF Research Database (Denmark)
Mortensen, Sara R.; Kepp, Kasper Planeta
2015-01-01
The fundamental balance between high- and low-spin states of transition metal systems depends on both the metal ion and the ligands surrounding it, as often visualized by the spectrochemical series. Most density functionals do not reproduce this balance, and real spin state propensities depend...... on orbital pairing and vibrational entropies absent in the spectrochemical series. Thus, we systematically computed the tendency toward high or low spin of "text-book" octahedral metal complexes versus ligand and metal type, using eight density functionals. Dispersion effects were generally ... assessment of spin state propensities versus ligand and metal type and reveal, e.g., that CN- is consistently weaker than CO for M(II) but stronger than CO for M(III) and SCN- and NCS- change order in M(II) versus M(III) complexes. Contrary to expectation based on the spectrochemical series, Cl- and Br...
Analytical gradients for density functional calculations with approximate spin projection.
Saito, Toru; Thiel, Walter
2012-11-08
We have derived and implemented analytical gradients for broken-symmetry unrestricted density functional calculations (BS-UDFT) with removal of spin contamination by Yamaguchi's approximate spin projection method. Geometry optimizations with these analytical gradients (AGAP-opt) yield results consistent with those obtained with the previously available numerical gradients (NAP-opt). The AGAP-opt approach is found to be more precise, efficient, and robust than NAP-opt. It allows full geometry optimizations for large open-shell systems. We report results for three types of organic diradicals and for a binuclear vanadium(II) complex to demonstrate the merits of removing the spin contamination effects during geometry optimization (AGAP-opt vs BS-UDFT) and to illustrate the superior performance of the analytical gradients (AGAP-opt vs NAP-opt). The results for the vanadium(II) complex indicate that the AGAP-opt method is capable of handling pronounced spin contamination effects in large binuclear transition metal complexes with two magnetic centers.
Gaggioli, Carlo Alberto; Belpassi, Leonardo; Tarantelli, Francesco; Harvey, Jeremy N; Belanzoni, Paola
2017-10-31
A spin-forbidden chemical reaction involves a change in the total electronic spin state from reactants to products. The mechanistic study is challenging because such a reaction does not occur on a single diabatic potential energy surface (PES), but rather on two (or multiple) spin diabatic PESs. One possible approach is to calculate the so-called "minimum energy crossing point" (MECP) between the diabatic PESs, which however is not a stationary point. Inclusion of spin-orbit coupling between spin states (SOC approach) allows the reaction to occur on a single adiabatic PES, in which a transition state (TS SOC) as well as activation free energy can be calculated. This Concept article summarizes a previously published application in which, for the first time, the SOC effects, using spin-orbit ZORA Hamiltonian within density functional theory (DFT) framework, are included and account for the mechanism of a spin-forbidden reaction in gold chemistry. The merits of the MECP and TS SOC approaches and the accuracy of the results are compared, considering both our recent calculations on molecular oxygen addition to gold(I)-hydride complexes and new calculations for the prototype spin-forbidden N 2 O and N 2 Se dissociation reactions. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Nuclear reactivity indices in the context of spin polarized density functional theory
International Nuclear Information System (INIS)
Cardenas, Carlos; Lamsabhi, Al Mokhtar; Fuentealba, Patricio
2006-01-01
In this work, the nuclear reactivity indices of density functional theory have been generalized to the spin polarized case and their relationship to electron spin polarized indices has been established. In particular, the spin polarized version of the nuclear Fukui function has been proposed and a finite difference approximation has been used to evaluate it. Applications to a series of triatomic molecules demonstrate the ability of the new functions to predict the geometrical changes due to a change in the spin multiplicity. The main equations in the different ensembles have also been presented
Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.
Grofe, Adam; Chen, Xin; Liu, Wenjian; Gao, Jiali
2017-10-05
Kohn-Sham density functional theory has been tremendously successful in chemistry and physics. Yet, it is unable to describe the energy degeneracy of spin-multiplet components with any approximate functional. This work features two contributions. (1) We present a multistate density functional theory (MSDFT) to represent spin-multiplet components and to determine multiplet energies. MSDFT is a hybrid approach, taking advantage of both wave function theory and density functional theory. Thus, the wave functions, electron densities and energy density-functionals for ground and excited states and for different components are treated on the same footing. The method is illustrated on valence excitations of atoms and molecules. (2) Importantly, a key result is that for cases in which the high-spin components can be determined separately by Kohn-Sham density functional theory, the transition density functional in MSDFT (which describes electronic coupling) can be defined rigorously. The numerical results may be explored to design and optimize transition density functionals for configuration coupling in multiconfigurational DFT.
Egidi, Franco; Sun, Shichao; Goings, Joshua J; Scalmani, Giovanni; Frisch, Michael J; Li, Xiaosong
2017-06-13
We present a linear response formalism for the description of the electronic excitations of a noncollinear reference defined via Kohn-Sham spin density functional methods. A set of auxiliary variables, defined using the density and noncollinear magnetization density vector, allows the generalization of spin density functional kernels commonly used in collinear DFT to noncollinear cases, including local density, GGA, meta-GGA and hybrid functionals. Working equations and derivations of functional second derivatives with respect to the noncollinear density, required in the linear response noncollinear TDDFT formalism, are presented in this work. This formalism takes all components of the spin magnetization into account independent of the type of reference state (open or closed shell). As a result, the method introduced here is able to afford a nonzero local xc torque on the spin magnetization while still satisfying the zero-torque theorem globally. The formalism is applied to a few test cases using the variational exact-two-component reference including spin-orbit coupling to illustrate the capabilities of the method.
Generalized nuclear Fukui functions in the framework of spin-polarized density-functional theory
International Nuclear Information System (INIS)
Chamorro, E.; Proft, F. de; Geerlings, P.
2005-01-01
An extension of Cohen's nuclear Fukui function is presented in the spin-polarized framework of density-functional theory (SP-DFT). The resulting new nuclear Fukui function indices Φ Nα and Φ Sα are intended to be the natural descriptors for the responses of the nuclei to changes involving charge transfer at constant multiplicity and also the spin polarization at constant number of electrons. These generalized quantities allow us to gain new insights within a perturbative scheme based on DFT. Calculations of the electronic and nuclear SP-DFT quantities are presented within a Kohn-Sham framework of chemical reactivity for a sample of molecules, including H 2 O, H 2 CO, and some simple nitrenes (NX) and phosphinidenes (PX), with X=H, Li, F, Cl, OH, SH, NH 2 , and PH 2 . Results have been interpreted in terms of chemical bonding in the context of Berlin's theorem, which provides a separation of the molecular space into binding and antibinding regions
Hardness and softness reactivity kernels within the spin-polarized density-functional theory
International Nuclear Information System (INIS)
Chamorro, Eduardo; De Proft, Frank; Geerlings, Paul
2005-01-01
Generalized hardness and softness reactivity kernels are defined within a spin-polarized density-functional theory (SP-DFT) conceptual framework. These quantities constitute the basis for the global, local (i.e., r-position dependent), and nonlocal (i.e., r and r ' -position dependents) indices devoted to the treatment of both charge-transfer and spin-polarization processes in such a reactivity framework. The exact relationships between these descriptors within a SP-DFT framework are derived and the implications for chemical reactivity in such context are outlined
A spin-density-functional study of quantum dots and rings
Lin, J C
2002-01-01
We present a spin-density-functional theoretical (SDFT) study of the electronic states in GaAs quantum dots embedded in AlGaAs substrates. The SDFT allows for a systematic study of the joint effects of confinement, Coulomb interactions and spin for realistic systems. We model the system as electrons confined in a finite cylindrical dot. The screening due to the gate electrodes is also taken into account. The method predicts the electron addition energy spectra that are in agreement with experiments. We also apply the SDFT to GaAs quantum rings and find that they too show shell structures in the additional energy spectra.
Towards the improvement of spin-isospin properties in nuclear energy density functionals
International Nuclear Information System (INIS)
Roca-Maza, X.; Colò, G.; Liang, H. Z.; Sagawa, H.; Meng, J.; Ring, P.; Zhao, P. W.
2016-01-01
We address the problem of improving existing nuclear Energy Density Functionals (EDFs) in the spin-isospin channel. For that, we propose two different ways. The first one is to carefully take into account in the fitting protocol some of the key ground state properties for an accurate description of the most studied spin-isospin resonances: the Gamow-Teller Resonance (GTR) [1]. The second consists in providing a strategy to build local covariant EDF keeping the main features from their non-local counterparts [2]. The RHF model based on a Lagrangian where heavy mesons carry the nuclear effective interaction have been shown to be successful in the description of spin-isospin resonances [3]. (paper)
Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory
Energy Technology Data Exchange (ETDEWEB)
Zuniga-Gutierrez, Bernardo, E-mail: bzuniga.51@gmail.com [Departamento de Ciencias Computacionales, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, C.P. 44430 Guadalajara, Jalisco (Mexico); Camacho-Gonzalez, Monica [Universidad Tecnológica de Tecámac, División A2, Procesos Industriales, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Bendana-Castillo, Alfonso [Universidad Tecnológica de Tecámac, División A3, Tecnologías de la Información y Comunicaciones, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Simon-Bastida, Patricia [Universidad Tecnlógica de Tulancingo, División Electromecánica, Camino a Ahuehuetitla No. 301, Col. Las Presas, C.P. 43642 Tulancingo, Hidalgo (Mexico); Calaminici, Patrizia; Köster, Andreas M. [Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000 (Mexico)
2015-09-14
The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H{sup 12}C–{sup 12}CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.
Investigation on spin-flip reaction of Re + CH3CN by relativistic density functional theory.
Xiao, Yi; Ji, Wen-Xin; Wei-Xu; Chen, Xian-Yang; Wang, Shu-Guang
2014-07-07
To explore the integrated reaction mechanisms for Re atom with acetonitrile theoretically, density functional theory with zero-order regular approximation (ZORA) relativistic corrections has been employed at the BP86/TZ2P level. There have been three adiabatic potential energy surfaces in the study along sextet, quartet and doublet spin states. However, the detailed minimum energy reaction pathway altogether contains six stationary states () to (), five transition states (), and two intersystem crossings with spin inversion (marked by ⇒): (6)Re + CH3CN → η(1)-ReNCCH3 () → ⇒ η(2)-Re(NC)CH3 () → → η(3)-HRe(NCCH2) () → → CH3-ReNC () → → CH2[double bond, length as m-dash]Re(H)NC () ⇒ → CH[triple bond, length as m-dash]Re(H)2NC (). Thereinto, the lowest energy crossing points (LECP) have been determined by the DFT fractional-occupation-number (FON) approach. The first spin inversion has transferred the potential energy surfaces from high-spin sextet to the quartet intermediate () with the subsequent C-C bond breakage. The second one from the quartet to the low-spin doublet state accompanies the C-H activation, decreasing the transition barrier by 157 kJ mol(-1). The overall reaction could be exothermic by about 210 kJ mol(-1). Harmonic vibration frequencies and NBO, WBO analysis are also applied to verified the experimental observed information.
DEFF Research Database (Denmark)
Bast, Radovan; Jensen, Hans Jørgen Aagaard; Saue, Trond
2009-01-01
into reduction of algebra from quaternion to complex or real. For hybrid GGAs with noncollinear spin magnetization we derive a new computationally advantageous equation for the full second variational derivatives of such exchange-correlation functionals. We apply our implementation to calculations on the ns2...
Jiang, Hong; Baranger, Harold U; Yang, Weitao
2003-01-17
We use spin-density-functional theory to study the spacing between conductance peaks and the ground-state spin of 2D model quantum dots with up to 200 electrons. Distributions for different ranges of electron number are obtained in both symmetric and asymmetric potentials. The even/odd effect is pronounced for small symmetric dots but vanishes for large asymmetric ones, suggesting substantially stronger interaction effects than expected. The fraction of high-spin ground states is remarkably large.
A new Skyrme energy density functional for a better description of spin-isospin resonances
Energy Technology Data Exchange (ETDEWEB)
Roca-Maza, X., E-mail: xavier.roca.maza@mi.infn.it [Dipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, 20133 Milano (Italy); Istituto Nazionale di Fisica Nucleare (INFN), Sez. di Milano, via Celoria 16, 20133 Milano (Italy); Colò, G. [Dipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, 20133 Milano (Italy); Istituto Nazionale di Fisica Nucleare (INFN), Sez. di Milano, via Celoria 16, 20133 Milano (Italy); Kavli Institute for Theoretical Physics China, CAS, Beijing 100190 (China); Cao, Li-Gang [Kavli Institute for Theoretical Physics China, CAS, Beijing 100190 (China); School of Mathematics and Physics, North China Electric Power University, Beijing 102206 (China); State Key Laboratory of Theoretical Physics, ITP, Chinese Academy of Sciences, Beijing 100190 (China); National Laboratory of Heavy Ion Accelerator of Lanzhou, Lanzhou 730000 (China); Sagawa, H. [Kavli Institute for Theoretical Physics China, CAS, Beijing 100190 (China); Center for Mathematics and Physics, University of Aizu, Aizu-Wakamatsu, Fukushima 965-8580 (Japan); RIKEN, Nishina Center, Wako, 351-0198 (Japan)
2015-10-15
A correct determination of the isospin and spin-isospin properties of the nuclear effective interaction should lead to an accurate description of the Gamow-Teller resonance (GT), the Spin Dipole Resonance (SDR), the Giant Dipole Resonance (GDR) or the Antianalog Giant Dipole Resonance (AGDR), among others. A new Skyrme energy density functional named SAMi is introduced with the aim of going a step forward in setting the bases for a more precise description of spin-isospin resonances [1, 2]. In addition, we will discuss some new features of our analysis on the AGDR in {sup 208}Pb [3] as compared with available experimental data on this resonance [4, 5, 6], and on the GDR [7]. Such study, guided by a simple yet physical pocket formula, has been developed by employing the so called SAMi-J family of systematically varied interactions. This set of interactions is compatible with experimental data for values of the symmetry energy at saturation J and slope parameter L falling in the ranges 31−33 MeV and 75−95 MeV, respectively.
Chemical binding in small molecules by the spin-density-functional formalism
International Nuclear Information System (INIS)
Gunnarsson, O.; Johansson, P.; Lundqvist, S.; Lunqvist, B.I.
1975-01-01
A brief review is given of some results within the spin-density-functional (SDF) formalism. The local-spin-density (LSD) approximation, that is, the approximation which is formally exact in the limit of slow and weak spatial variations, gives results of a useful accuracy for valence electrons in atoms and solids, and the accuracy for molecules may be illustrated by the hydrogen-molecule energy curves in the lowest 1 Σ + sub g/ and 3 Σ + /sub u/ states being about 0.3 eV from the exact result. Good results are obtained for H 3 + , H 3 , and H 3 - , too. Applications to He 2 + and He 2 2+ inform about the range of applicability of the approximation. Further, the new numerical method developed for these molecular applications allows an evaluation of the multiple-scattering Xα method, showing shortcomings of both the potential and the multiple-scattering approach used in this method. It is argued that the SDF formalism within the LSD approximation is physically superior to the Xα method and provides a simple and useful method for applications within a broad range, such as calculations on molecules and chemisorption systems
Density functional approximation for spin dependent quantum transport in magnetic nano structures
International Nuclear Information System (INIS)
Nyunt, Khine
2009-01-01
In quasi-classical theoretical framework, the transport of electrons and holes in semiconductor devices is treated with the Boltzmann transport equation or quantum-mechanical energy band theory - viz., the effective mass approximation and the random phase approximation. On the other hand, in the mesoscopic, nano electronic devices, for three- and lower- dimensional structures with nanometer scaling, the wave properties, spin, charge and the interactions between spin and charge of electrons are fully utilized, such as in artificial mini-Brillouin zones, quantum size effects, Coulomb blockade of single-electron tunneling and spin-polarized giant magnetoresistance tunneling. The complexity associated with the classical quantum-mechanical formalism in the study of transport in magnetic nano structures can be avoided by applying the so-called, Hohenberg-Kohns density functional theory. In particular, the N-electron problem is formulated as N one-electron equations where each electron interacts with all other electrons via an effective exchange-correlation potential. These interactions are augmented using the electron charge density. Plane wave sets and total energy pseudo-potential methods can be used self-consistently, to solve the Kohn-Sham one-electron equations. Because of the limitations of quasi-classical theory, it is more appropriate to treat the magneto-transport problem in nano structures by using quantum many-body theory. The starting point of the quantum transport theory is to take an external field as a perturbation for the many-particle system in equilibrium. This leads to a linear response and gives corresponding transport coefficients. One useful application of the Greens function techniques in quantum magneto-transport is to convert a homogeneous differential equation into an integral equation, viz., as in the time-dependent Schrodinger equation. We have applied to scattering of nano structural defects (impurities) in the electron gas (metal) as many
New correlation potential for the local-spin-density functional formalism. II
International Nuclear Information System (INIS)
Kolar, M.; Farkas, L.
1982-01-01
Using the new parameterization for the correlation potential which seems to be the best that is at present available within the local-spin-density (LSD) functional formalism, the Fermi contact term in light atoms (up to Ni) is calculated. Although the overall improvement of the previous LSD results is obtained, discrepancy between theory and experiment remains rather large. It seems that the local approximation for exchange and correlation fails to predict such quantities as magnetic-moment density near the nucleus. It is also shown that the self-interaction correction does not remedy this failure. Further, the effect of the nonzero nuclear radius is investigated and found to be most important in the lightest atoms (e.g. a factor of 0.664 appears in the case of Li). This fact was omitted in all previous calculations and throws doubt on the reported excellent agreement of the results of many-body perturbation theory with experiment. It was also verified that the contact approximation of the Fermi contact term is really good enough. (author)
Thompson, Lee M; Hratchian, Hrant P
2015-08-13
Spin contamination in density functional studies has been identified as a cause of discrepancies between theoretical and experimental spectra of metal oxide clusters such as MoNbO2. We perform calculations to simulate the photoelectron spectra of the MoNbO2 anion using broken-symmetry density functional theory incorporating recently developed approximate projection methods. These calculations are able to account for the presence of contaminating spin states at single-reference computational cost. Results using these new tools demonstrate the significant effect of spin-contamination on geometries and force constants and show that the related errors in simulated spectra may be largely overcome by using an approximate projection model.
Calculations with the quasirelativistic local-spin-density-functional theory for high-Z atoms
International Nuclear Information System (INIS)
Guo, Y.; Whitehead, M.A.
1988-01-01
The generalized-exchange local-spin-density-functional theory (LSD-GX) with relativistic corrections of the mass velocity and Darwin terms has been used to calculate statistical total energies for the neutral atoms, the positive ions, and the negative ions for high-Z elements. The effect of the correlation and relaxation correction on the statistical total energy is discussed. Comparing the calculated results for the ionization potentials and electron affinities for the atoms (atomic number Z from 37 to 56 and 72 to 80) with experiment, shows that for the atoms rubidium to barium both the LSD-GX and the quasirelativistic LSD-GX, with self-interaction correction, Gopinathan, Whitehead, and Bogdanovic's Fermi-hole parameters [Phys. Rev. A 14, 1 (1976)], and Vosko, Wilk, and Nusair's correlation correction [Can. J. Phys. 58, 1200 (1980)], are very good methods for calculating ionization potentials and electron affinities. For the atoms hafnium to mercury the relativistic effect has to be considered
Li, Zhendong; Liu, Wenjian
2011-11-21
The recently proposed spin-adapted time-dependent density functional theory (S-TD-DFT) [Z. Li and W. Liu, J. Chem. Phys. 133, 064106 (2010)] resolves the spin-contamination problem in describing singly excited states of high spin open-shell systems. It is an extension of the standard restricted open-shell Kohn-Sham-based TD-DFT which can only access those excited states due to singlet-coupled single excitations. It is also far superior over the unrestricted Kohn-Sham-based TD-DFT (U-TD-DFT) which suffers from severe spin contamination for those excited states due to triplet-coupled single excitations. Nonetheless, the accuracy of S-TD-DFT for high spin open-shell systems is still inferior to TD-DFT for well-behaved closed-shell systems. The reason can be traced back to the violation of the spin degeneracy conditions (SDC) by approximate exchange-correlation (XC) functionals. Noticing that spin-adapted random phase approximation (S-RPA) can indeed maintain the SDC by virtue of the Wigner-Eckart theorem, a hybrid ansatz combining the good of S-TD-DFT and S-RPA can immediately be envisaged. The resulting formalism, dubbed as X-TD-DFT, is free of spin contamination and can also be viewed as a S-RPA correction to the XC kernel of U-TD-DFT. Compared with S-TD-DFT, X-TD-DFT leads to much improved results for the low-lying excited states of, e.g., N(2)(+), yet with much reduced computational cost. Therefore, X-TD-DFT can be recommended for routine calculations of excited states of high spin open-shell systems.
An efficient method for hybrid density functional calculation with spin-orbit coupling
Wang, Maoyuan; Liu, Gui-Bin; Guo, Hong; Yao, Yugui
2018-03-01
In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When spin-orbit coupling (SOC) is taken into account, the non-collinear spin structure increases computing effort by at least eight times. As a result, hybrid functional calculations with SOC are intractable in most cases. In this paper, we present an approximate solution to this problem by developing an efficient method based on a mixed linear combination of atomic orbital (LCAO) scheme. We demonstrate the power of this method using several examples and we show that the results compare very well with those of direct hybrid functional calculations with SOC, yet the method only requires a computing effort similar to that without SOC. The presented technique provides a good balance between computing efficiency and accuracy, and it can be extended to magnetic materials.
Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application.
Li, Zhendong; Liu, Wenjian; Zhang, Yong; Suo, Bingbing
2011-04-07
The excited states of open-shell systems calculated by unrestricted Kohn-Sham-based time-dependent density functional theory (U-TD-DFT) are often heavily spin-contaminated and hence meaningless. This is solved ultimately by the recently proposed spin-adapted time-dependent density functional theory (TD-DFT) (S-TD-DFT) [J. Chem. Phys. 133, 064106 (2010)]. Unlike the standard restricted open-shell Kohn-Sham-based TD-DFT (R-TD-DFT) which can only access the singlet-coupled single excitations, the S-TD-DFT can capture both the singlet- and triplet-coupled single excitations with the same computational effort as the U-TD-DFT. The performances of the three approaches (U-TD-DFT, R-TD-DFT, and S-TD-DFT) are compared for both the spin-conserving and spin-flip excitations of prototypical open-shell systems, the nitrogen (N(2)(+)) and naphthalene (C(10)H(8)(+)) cations. The results show that the S-TD-DFT gives rise to balanced descriptions of excited states of open-shell systems.
Li, Zhendong; Liu, Wenjian
2010-08-14
The spin-adaptation of single-reference quantum chemical methods for excited states of open-shell systems has been nontrivial. The primary reason is that the configuration space, generated by a truncated rank of excitations from only one component of a reference multiplet, is spin-incomplete. Those "missing" configurations are of higher ranks and can, in principle, be recaptured by a particular class of excitation operators. However, the resulting formalisms are then quite involved and there are situations [e.g., time-dependent density functional theory (TD-DFT) under the adiabatic approximation] that prevent one from doing so. To solve this issue, we propose here a tensor-coupling scheme that invokes all the components of a reference multiplet (i.e., a tensor reference) rather than increases the excitation ranks. A minimal spin-adapted n-tuply excited configuration space can readily be constructed by tensor products between the n-tuple tensor excitation operators and the chosen tensor reference. Further combined with the tensor equation-of-motion formalism, very compact expressions for excitation energies can be obtained. As a first application of this general idea, a spin-adapted open-shell random phase approximation is first developed. The so-called "translation rule" is then adopted to formulate a spin-adapted, restricted open-shell Kohn-Sham (ROKS)-based TD-DFT (ROKS-TD-DFT). Here, a particular symmetry structure has to be imposed on the exchange-correlation kernel. While the standard ROKS-TD-DFT can access only excited states due to singlet-coupled single excitations, i.e., only some of the singly excited states of the same spin (S(i)) as the reference, the new scheme can capture all the excited states of spin S(i)-1, S(i), or S(i)+1 due to both singlet- and triplet-coupled single excitations. The actual implementation and computation are very much like the (spin-contaminated) unrestricted Kohn-Sham-based TD-DFT. It is also shown that spin-contaminated spin
Zarycz, M Natalia C; Provasi, Patricio F; Sauer, Stephan P A
2015-12-28
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4, and C2H6. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.
International Nuclear Information System (INIS)
Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.
2015-01-01
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH 4 , NH 3 , H 2 O, SiH 4 , PH 3 , SH 2 , C 2 H 2 , C 2 H 4 , and C 2 H 6 . The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states
Energy Technology Data Exchange (ETDEWEB)
Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar [Department of Physics, University of Northeastern - CONICET, Av. Libertad 5500, Corrientes W3404AAS (Argentina); Sauer, Stephan P. A., E-mail: sauer@kiku.dk [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)
2015-12-28
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH{sub 4}, NH{sub 3}, H{sub 2}O, SiH{sub 4}, PH{sub 3}, SH{sub 2}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.
International Nuclear Information System (INIS)
Gunnarsson, O.; Johansson, P.
1976-01-01
The spin-density-functional (SDF) formalism with the local-spin-density (LSD) approximation is applied to a number of small molecules with the primary aim of testing the approximation for molecular applications. A new numerical method to solve the one-electron wave equation is developed, utilizing the special features of the SDF formalism. Energy curves, dissociation energies, and equilibrium distances for some diatomic molecules [H 2 + ( 2 Σ + /sub g/, 2 Σ + /sub u/), H 2 ( 1 Σ + /sub g/, 3 Σ + /sub u/), He 2 2+ ( 1 Σ + /sub g/), and He 2 ( 1 Σ + /sub g/)] and the vibrational frequencies of H 2 . The deviations from the experimental results are typically 1 / 2 eV for the energies and less than or equal to 0.1 A for the distances. The LSD approximation is discussed using the concept of an exchange-correlation hole and predictions about the applicability to other molecules are made. The LSD approximation is compared with the Hartree--Fock and multiple-scattering-Xα methods, and some difficulties in the latter methods are pointed out. It is argued that the SDF formalism within the LSD approximation has physical advantages compared to the Hartree--Fock and Xα methods and that it should provide a simple and useful method for a broad range of applications
A density functional theory investigation of the electronic structure and spin moments of magnetite
Noh, Junghyun
2014-08-01
We present the results of density functional theory (DFT) calculations on magnetite, Fe3O4, which has been recently considered as electrode in the emerging field of organic spintronics. Given the nature of the potential applications, we evaluated the magnetite room-temperature cubic phase in terms of structural, electronic, and magnetic properties. We considered GGA (PBE), GGA + U (PBE + U), and range-separated hybrid (HSE06 and HSE(15%)) functionals. Calculations using HSE06 and HSE(15%) functionals underline the impact that inclusion of exact exchange has on the electronic structure. While the modulation of the band gap with exact exchange has been seen in numerous situations, the dramatic change in the valence band nature and states near the Fermi level has major implications for even a qualitative interpretation of the DFT results. We find that HSE06 leads to highly localized states below the Fermi level while HSE(15%) and PBE + U result in delocalized states around the Fermi level. The significant differences in local magnetic moments and atomic charges indicate that describing room-temperature bulk materials, surfaces and interfaces may require different functionals than their low-temperature counterparts.
Directory of Open Access Journals (Sweden)
Mahdi Afshar
2013-11-01
Full Text Available We have demonstrated electronic structure and magnetic properties of Cu3, Ag3 and Au3 trimers using a full potential local orbital method in the framework of relativistic density functional theory. We have also shown that the non-relativistic generalized gradient approximation for the exchange-correlation energy functional gives reliable magnetic properties in coinage metal trimers compared to experiment. In addition we have indicated that the spin-orbit coupling changes the structure and magnetic properties of gold trimer while the structure and magnetic properties of copper and silver trimers are marginally affected. A significant orbital moment of 0.21μB was found for most stable geometry of the gold trimer whereas orbital magnetism is almost quenched in the copper and silver trimers.
Minezawa, Noriyuki; Gordon, Mark S.
2012-07-01
Solvent effects on a potential energy surface crossing are investigated by optimizing a conical intersection (CI) in solution. To this end, the analytic energy gradient has been derived and implemented for the collinear spin-flip density functional theory (SFDFT) combined with the effective fragment potential (EFP) solvent model. The new method is applied to the azomethane-water cluster and the chromophore of green fluorescent protein in aqueous solution. These applications illustrate not only dramatic changes in the CI geometries but also strong stabilization of the CI in a polar solvent. Furthermore, the CI geometries obtained by the hybrid SFDFT/EFP scheme reproduce those by the full SFDFT, indicating that the SFDFT/EFP method is an efficient and promising approach for understanding nonadiabatic processes in solution.
Roch, Loïc M; Baldridge, Kim K
2018-02-07
Correction for 'General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory' by Loïc M. Roch and Kim K. Baldridge, Phys. Chem. Chem. Phys., 2017, 19, 26191-26200.
DEFF Research Database (Denmark)
Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.
2015-01-01
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCC), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections......-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated...... to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states....
Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony; Ramírez-Solís, Alejandro
2014-12-09
We present a comparative study of the spatial distribution of the spin density of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wave function theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell and the delocalization of the 3d hole over the chlorine atoms. More generally, this problem is representative of the difficulties encountered when studying open-shell metal-containing molecular systems. Here, it is shown that qualitatively different results for the spin density distribution are obtained from the various quantum-mechanical approaches. At the DFT level, the spin density distribution is found to be very dependent on the functional employed. At the QMC level, Fixed-Node Diffusion Monte Carlo (FN-DMC) results are strongly dependent on the nodal structure of the trial wave function. Regarding wave function methods, most approaches not including a very high amount of dynamic correlation effects lead to a much too high localization of the spin density on the copper atom, in sharp contrast with DFT. To shed some light on these conflicting results Full CI-type (FCI) calculations using the 6-31G basis set and based on a selection process of the most important determinants, the so-called CIPSI approach (Configuration Interaction with Perturbative Selection done Iteratively) are performed. Quite remarkably, it is found that for this 63-electron molecule and a full CI space including about 10(18) determinants, the FCI limit can almost be reached. Putting all results together, a natural and coherent picture for the spin distribution is proposed.
Huhn, William P.; Blum, Volker
2017-08-01
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density functional theory by providing a band-structure benchmark set for the valence and low-lying conduction energy bands of 103 inorganic compounds, covering chemical elements up to polonium. Reference energy band structures for the PBE density functional are obtained using the full-potential (linearized) augmented plane wave code wien2k, employing its self-consistent treatment of SOC including Dirac-type p1 /2 orbitals in the basis set. We use this benchmark set to benchmark a computationally simpler, non-self-consistent all-electron treatment of SOC based on scalar-relativistic orbitals and numeric atom-centered orbital basis functions. For elements up to Z ≈50 , both treatments agree virtually exactly. For the heaviest elements considered (Tl, Pb, Bi, Po), the band-structure changes due to SOC are captured with a relative deviation of 11% or less. For different density functionals (PBE versus the hybrid HSE06), we show that the effect of spin-orbit coupling is usually similar but can be dissimilar if the qualitative features of the predicted underlying scalar-relativistic band structures do not agree. All band structures considered in this work are available online via the NOMAD repository to aid in future benchmark studies and methods development.
Lu, Yi-Lin; Dong, Shengjie; Zhou, Baozeng; Sun, Lili; Zhao, Hui; Wu, Ping
2017-09-01
The effects of 3d transition metals doping on the structural, electronic, and magnetic properties of aluminum hydride were investigated based on spin-polarized first-principles calculations. The studies indicated that V, Cr, Mn, and Fe doping could produce polarization of high-spin state, while Co and Ni doping would induce polarization of low-spin state. It was found that the magnetic ground state depended on the distance between two substitutions and the long-range ferromagnetic coupling was achieved upon doping V, Mn, and Fe. The present work indicated that the introduced 3d-block dopants could tailor aluminum hydride into either a potential half-metallic or n-type magnetic semiconductor by tuning the valence electrons of the impurities. The main findings of this work pointed out the possibilities of the applications of hydrides in future hydride electronics and spintronics.
Roch, Loïc M; Baldridge, Kim K
2017-10-04
A general optimization procedure towards the development and implementation of a new family of minimal parameter spin-component-scaled double-hybrid (mSD) density functional theory (DFT) is presented. The nature of the proposed exchange-correlation functional establishes a methodology with minimal empiricism. This new family of double-hybrid (DH) density functionals is demonstrated using the PBEPBE functional, illustrating the optimization procedure to the mSD-PBEPBE method, and the performance characteristics shown for a set of non-covalent complexes covering a broad regime of weak interactions. With only two parameters, mSD-PBEPBE and its cost-effective counterpart, RI-mSD-PBEPBE, show a mean absolute error of ca. 0.4 kcal mol -1 averaged over 66 weak interacting systems. Following a successive 2D-grid refinement for a CBS extrapolation of the coefficients, the optimization procedure can be recommended for the design and implementation of a variety of additional DH methods using any of the plethora of currently available functionals.
Energy Technology Data Exchange (ETDEWEB)
Wang, Qiang, E-mail: wangqiang@njtech.edu.cn; Wang, Xinyan; Liu, Jianlan; Yang, Yanhui [Nanjing Tech University, School of Chemistry and Molecular Engineering, Institute of Advanced Synthesis (IAS) (China)
2017-02-15
Bimetallic core–shell nanoparticles (CSNPs) have attracted great interest not only because of their superior stability, selectivity, and catalytic activity but also due to their tunable properties achieved by changing the morphology, sequence, and sizes of both core and shell. In this study, the structure, stability, charge transfer, electronic, and magnetic properties of 13-atom and 55-atom Cu and Cu–Ni CSNPs were investigated using the density functional theory (DFT) calculations. The results show that Ni@Cu CSNPs with a Cu surface shell are more energetically favorable than Cu@Ni CSNPs with a Ni surface shell. Interestingly, three-shell Ni@Cu{sub 12}@Ni{sub 42} is more stable than two-shell Cu{sub 13}@Ni{sub 42}, while two-shell Ni{sub 13}@Cu{sub 42} is more stable than three-shell Cu@Ni{sub 12}@Cu{sub 42}. Analysis of Bader charge illustrates that the charge transfer increases from Cu core to Ni shell in Cu@Ni NPs, while it decreases from Ni core to Cu shell in Ni@Cu NPs. Furthermore, the charge transfer results that d-band states have larger shift toward the Fermi level for the Ni@Cu CSNPs with Cu surface shell, while the Cu@Ni CSNPs with Ni surface shell have similar d-band state curves and d-band centers with the monometallic Ni NPs. In addition, the Cu–Ni CSNPs possess higher magnetic moment when the Ni atoms aggregated at core region of CSNPs, while having lower magnetic moment when the Ni atoms segregate on surface region. The change of the Cu atom location in CSNPs has a weak effect on the total magnetic moment. Our findings provide useful insights for the design of bimetallic core–shell catalysts.
Jamshidi, Zahra; Kaveei, Elham; Mohammadpour, Mozhdeh
2015-08-13
The effects of the weak interactions of rare gas atoms on the UV-visible absorption spectra of gold dimer and tetramer clusters are investigated. The time-dependent density functional theory based on the two-component relativistic zeroth-order regular approximation that considered spin-orbit coupling is performed to estimate the absorption spectra of Au2,4-Rgn (Rg = Ne-Xe, and n = 1-6) complexes. Using spin-orbit, including the appropriate functional, shows a close correlation between experiment and our calculations. It is also demonstrated that the weak interactions between rare gas atoms and gold clusters affect the UV-vis spectra of Au2,4 clusters by shifting the electronic transition toward the blue. Moreover, we find that the order of change in peak position, Δν̃, is proportional to the strength of interactions: Δν̃Au2,4-Xe > Δν̃Au2,4-Kr > Δν̃Au2,4-Ar > Δν̃Au2,4-Ne. In addition, comparing the UV-visible spectra of Au2,4-Rgn complexes with those of isolated Au2 and Au4 clusters shows that for Au2,4-Rg2,4,6 complexes in which Rg atoms interacted symmetrically with gold clusters no additional peaks are observed compared to isolated clusters; however, for Au2,4-Rg1,3,5 complexes, extra peaks appear because of the decrease in symmetry.
Roch, Loïc M; Baldridge, Kim K
2017-06-13
The implementation of 300 combinations of generalized gradient approximation/local density approximation exchange-correlation dispersion-corrected spin-component-scaled double-hybrid (DSD) density functional theory (DFT) methods has been carried out and the performance assessed against several DFT and post-Hartree-Fock methods, enabling further advancements toward the long-standing challenge of accurate prediction of interaction energies and associated properties. The resulting framework is flexible and has been further extended to include the resolution of identity (RI) approximation for solving the critical four-center two-electron repulsion integrals in the basis of the Kohn-Sham orbitals for cost effectiveness. To evaluate the performance of this set of new cost-effective methods, denoted as RI-DSD-DFTs, seven validation data sets were designed to cover a broad range of non-covalent interactions with characteristic stabilizing contributions. Inclusion of the perturbative treatment of correlation effects is shown to significantly improve the description of weak interactions. The set of DSD-DFTs provide interaction energies with root-mean-square deviations and mean absolute errors within 0.5 kcal/mol. The cost-effective RI-DSD-DFT counterparts deviate by less than 0.18 kcal/mol on average with only 2% of the computational cost.
Laboratory Density Functionals
Giraud, B. G.
2007-01-01
We compare several definitions of the density of a self-bound system, such as a nucleus, in relation with its center-of-mass zero-point motion. A trivial deconvolution relates the internal density to the density defined in the laboratory frame. This result is useful for the practical definition of density functionals.
International Nuclear Information System (INIS)
Minezawa, Noriyuki
2014-01-01
Examining photochemical processes in solution requires understanding the solvent effects on the potential energy profiles near conical intersections (CIs). For that purpose, the CI point in solution is determined as the crossing between nonequilibrium free energy surfaces. In this work, the nonequilibrium free energy is described using the combined method of linear-response free energy and collinear spin-flip time-dependent density functional theory. The proposed approach reveals the solvent effects on the CI geometries of stilbene in an acetonitrile solution and those of thymine in water. Polar acetonitrile decreases the energy difference between the twisted minimum and twisted-pyramidalized CI of stilbene. For thymine in water, the hydrogen bond formation stabilizes significantly the CI puckered at the carbonyl carbon atom. The result is consistent with the recent simulation showing that the reaction path via this geometry is open in water. Therefore, the present method is a promising way of identifying the free-energy crossing points that play an essential role in photochemistry of solvated molecules
Nizovtsev, A. P.; Kilin, S. Ya; Pushkarchuk, A. L.; Pushkarchuk, V. A.; Kuten, S. A.; Zhikol, O. A.; Schmitt, S.; Unden, T.; Jelezko, F.
2018-02-01
Single NV centers in diamond coupled by hyperfine interaction (hfi) to neighboring 13C nuclear spins are now widely used in emerging quantum technologies as elements of quantum memory adjusted to a nitrogen-vacancy (NV) center electron spin qubit. For nuclear spins with low flip-flop rate, single shot readout was demonstrated under ambient conditions. Here we report on a systematic search for such stable NV-13C systems using density functional theory to simulate the hfi and spatial characteristics of all possible NV-13C complexes in the H-terminated cluster C510[NV]-H252 hosting the NV center. Along with the expected stable ‘NV-axial-13C’ systems wherein the 13C nuclear spin is located on the NV axis, we found for the first time new families of positions for the 13C nuclear spin exhibiting negligible hfi-induced flipping rates due to near-symmetric local spin density distribution. Spatially, these positions are located in the diamond bilayer passing through the vacancy of the NV center and being perpendicular to the NV axis. Analysis of available publications showed that, apparently, some of the predicted non-axial near-stable NV-13C systems have already been observed experimentally. A special experiment performed on one of these systems confirmed the prediction made.
Indian Academy of Sciences (India)
(1) The total energy of an electron system in an external potential is a unique functional of the total electron density; and. (2)The density that minimizes the energy is the ground-state density, and this minimum energy is the ground-state energy of the system.
Jenni, Kevin; Scherthan, Lena; Faus, Isabelle; Marx, Jennifer; Strohm, Cornelius; Herlitschke, Marcus; Wille, Hans-Christian; Würtz, Peter; Schünemann, Volker; Wolny, Juliusz A
2017-07-26
Nuclear inelastic scattering (NIS) experiments have been performed in order to study the vibrational dynamics of the low- and high-spin states of the polynuclear 1D spin crossover compound [Fe(1,2,4-triazole) 2 (1,2,4-triazolato)](BF 4 ) (1). Density functional theory (DFT) calculations using the functional B3LYP* and the basis set CEP-31G for heptameric and nonameric models of the compound yielded the normal vibrations and electronic energies for high-spin and low-spin isomers of three models differing in the distribution of anionic trz - ligands and BF 4 - anions. On the basis of the obtained energies a structural model with a centrosymmetric Fe(trzH) 4 (trz - ) 2 coordination core of the mononuclear unit of the chain is proposed. The obtained distribution of the BF 4 - counteranions in the proposed structure is similar to that obtained on the basis of X-ray powder diffraction studies by Grossjean et al. (Eur. J. Inorg. Chem., 2013, 796). The NIS data of the system diluted to 10% Fe(ii) content in a 90% Zn(ii) matrix (compound (2)) show a characteristic change of the spectral pattern of the low-spin centres, compared to the low-spin phase of the parent Fe(ii) complex (1). DFT calculations reveal that this is caused by a change of the structure of the neighbours of the low-spin centres. The spectral pattern of the high-spin centres in (2) is within a good approximation identical to that of the high-spin Fe(ii) isomer of (1). The inspection of the molecular orbitals of the monomeric model systems of [Fe(trzH) 4 (trz - ) 2 ] and [Fe(trzH) 6 ], together with calculations of spin transition energies, point towards the importance of an electrostatic effect caused by the negatively charged ligands. This results in the stabilisation of the low-spin state of the complex containing the anionic ligand and shortening of the Fe-N(trz - ) compared to the Fe-N(trzH) bond in high-spin, but not in low-spin [Fe(trzH) 4 (trz - ) 2 ].
Multiconfiguration Pair-Density Functional Theory.
Li Manni, Giovanni; Carlson, Rebecca K; Luo, Sijie; Ma, Dongxia; Olsen, Jeppe; Truhlar, Donald G; Gagliardi, Laura
2014-09-09
We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions with a generalization of density functional theory (DFT). A multiconfigurational self-consistent-field (MCSCF) wave function with correct spin and space symmetry is used to compute the total electronic density, its gradient, the on-top pair density, and the kinetic and Coulomb contributions to the total electronic energy. We then use a functional of the total density, its gradient, and the on-top pair density to calculate the remaining part of the energy, which we call the on-top-density-functional energy in contrast to the exchange-correlation energy of Kohn-Sham DFT. Because the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg-Kohn theorem that refers only to the one-particle density. To illustrate the theory, we obtain first approximations to the required new type of density functionals by translating conventional density functionals of the spin densities using a simple prescription, and we perform post-SCF density functional calculations using the total density, density gradient, and on-top pair density from the MCSCF calculations. Double counting of dynamic correlation or exchange does not occur because the MCSCF energy is not used. The theory is illustrated by applications to the bond energies and potential energy curves of H2, N2, F2, CaO, Cr2, and NiCl and the electronic excitation energies of Be, C, N, N(+), O, O(+), Sc(+), Mn, Co, Mo, Ru, N2, HCHO, C4H6, c-C5H6, and pyrazine. The method presented has a computational cost and scaling similar to MCSCF, but a quantitative accuracy, even with the present first approximations to the new types of density functionals, that is comparable to much more expensive multireference perturbation theory methods.
Wilbraham, Liam; Verma, Pragya; Truhlar, Donald G; Gagliardi, Laura; Ciofini, Ilaria
2017-05-04
The spin-state orderings in nine Fe(II) and Fe(III) complexes with ligands of diverse ligand-field strength were investigated with multiconfiguration pair-density functional theory (MC-PDFT). The performance of this method was compared to that of complete active space second-order perturbation theory (CASPT2) and Kohn-Sham density functional theory. We also investigated the dependence of CASPT2 and MC-PDFT results on the size of the active-space. MC-PDFT reproduces the CASPT2 spin-state ordering, the dependence on the ligand field strength, and the dependence on active space at a computational cost that is significantly reduced as compared to CASPT2.
International Nuclear Information System (INIS)
Das, M.P.
1984-07-01
The state of the art of the density functional formalism (DFT) is reviewed. The theory is quantum statistical in nature; its simplest version is the well-known Thomas-Fermi theory. The DFT is a powerful formalism in which one can treat the effect of interactions in inhomogeneous systems. After some introductory material, the DFT is outlined from the two basic theorems, and various generalizations of the theorems appropriate to several physical situations are pointed out. Next, various approximations to the density functionals are presented and some practical schemes, discussed; the approximations include an electron gas of almost constant density and an electron gas of slowly varying density. Then applications of DFT in various diverse areas of physics (atomic systems, plasmas, liquids, nuclear matter) are mentioned, and its strengths and weaknesses are pointed out. In conclusion, more recent developments of DFT are indicated
Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points
Bučinský, Lukáš
2014-06-01
The change of picture of the quasirelativistic Hartree-Fock wave functions is considered for electron/spin densities, the negative Laplacian of electron density and the appropriate bond critical point characteristics from the Quantum Theory of Atoms In Molecules (QTAIM). [OsCl5(Hpz)]- and [RuCl5(NO)]2- transition metal complexes are considered. Both, scalar relativistic and spin-orbit effects have been accounted for using the Infinite Order Two Component (IOTC) Hamiltonian. Picture change error (PCE) correction in the electron and spin densities and the Laplacian of electron density are treated analytically. Generally, PCE is found significant only in the core region of the atoms for the electron/spin density as well as Laplacian.©2014 Elsevier B.V. All rights reserved.
density functional theory (DFT)
Indian Academy of Sciences (India)
Abstract. In the present investigation, interaction of ruthenium (Ru) atoms with fluorine (F) atoms was studied using the density functional theory utilizing B3LYP method. It was found that up to seven F atoms can bind to a single Ru atom which results in increase of electron affinities successively, reaching a peak value of ...
Mizukami, Wataru; Kurashige, Yuki; Yanai, Takeshi
2010-09-07
An investigation into spin structures of poly(m-phenylenecarbene), a prototype of magnetic organic molecules, is presented using the ab initio density matrix renormalization group method. It is revealed by achieving large-scale multireference calculations that the energy differences between high-spin and low-spin states (spin-gaps) of polycarbenes decrease with increasing the number of carbene sites. This size-dependency of the spin-gaps strikingly contradicts the predictions with single-reference methods including density functional theory. The wave function analysis shows that the low-spin states are beyond the classical spin picture, namely, much of multireference character, and thus are manifested as strongly correlated quantum states. The size dependence of the spin-gaps involves an odd-even oscillation, which cannot be explained by the integer-spin Heisenberg model with a single magnetic-coupling constant.
Quantal density functional theory
Sahni, Viraht
2016-01-01
This book deals with quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The treated time-independent QDFT constitutes a special case. In the 2nd edition, the theory is extended to include the presence of external magnetostatic fields. The theory is a description of matter based on the ‘quantal Newtonian’ first and second laws which is in terms of “classical” fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representative of electron correlations due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, correlation-current-density, and correlation-magnetic effects. The book further describes Schrödinger theory from the new physical perspective of fields and quantal sources. It also describes traditional Hohenberg-Kohn-Sham DFT, and explains via QDFT the physics underlying the various energy functionals and functional derivatives o...
Imperfect nesting and scattering effect in spin density waves
International Nuclear Information System (INIS)
Huang, Xiaozhou; Maki, Kazumi
1992-01-01
We study the impurity scattering in spin and charge density wave (SDW/CDW) with imperfect nesting. The impurity scattering suppresses both the SDW (or CDW) order parameter and the transition temperature like the pair-breaking effect in superconductor. Here we analyze the order parameter and the density of states of SDW (or CDW)
Luo, Sijie; Truhlar, Donald G
2013-12-10
When the spins of molecular orbitals are allowed to be aligned with different directions in space rather than being aligned collinearly, the resulting noncollinear spin orbitals add extra flexibility to variational optimization of the orbitals, and solutions obtained with collinear spin orbitals may be unstable with respect to becoming noncollinear in the expanded variational space. The goal of the present work is to explore whether and in what way the molecular orbitals of the Kohn-Sham density functional theory become noncollinear when fully optimized for multi-reference molecules, transition states, and reaction paths. (We note that a noncollinear determinant has intermediate flexibility between a collinear determinant and a linear combination of many collinear determinants with completely independent coefficients. However, the Kohn-Sham method is defined to involve the variational optimization of a single determinant, and a noncollinear determinant represents the limit of complete optimization in the Kohn-Sham scheme.) We compare the results obtained with the noncollinear Kohn-Sham (NKS) scheme to those obtained with the widely used unrestricted Kohn-Sham (UKS) scheme for two types of multi-reference systems. For the dissociation of the MnO and NiO transition metal oxides, we find UKS fails to dissociate to the ground states of neutral atoms, while NKS dissociates to the correct limit and predicts potential energy curves that vary smoothly at intermediate bond lengths. This is due to the instability of UKS solutions at large bond distances. For barrier heights of O3, BeH2, and H4, NKS is shown to stabilize the multi-reference transition states by expanding the variational space. Although the errors vary because they are closely coupled with the capability of the employed exchange-correlation functionals in treating the multi-configurational states, these findings demonstrate that results with collinear spin orbitals should be further scrutinized, and future
Energy Technology Data Exchange (ETDEWEB)
Gordon, Elijah E.; Whangbo, Myung-Hwan, E-mail: mike-whangbo@ncsu.edu [Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695-8204 (United States); Xiang, Hongjun [Key Laboratory of Computational Physical Sciences (Ministry of Education), State Key Laboratory of Surface Physics, Collaborative Innovation Center of Advanced Microstructures, and Department of Physics, Fudan University, Shanghai 200433 (China); Collaborative Innovation Center of Advanced Microstructures, Nanjing 210093 (China); Köhler, Jürgen [Max-Planck-Institut für Festkörperforschung, D-70569 Stuttgart (Germany)
2016-03-21
The spins of the low-spin Ir{sup 4+} (S = 1/2, d{sup 5}) ions at the octahedral sites of the oxides Sr{sub 3}NiIrO{sub 6}, Sr{sub 2}IrO{sub 4}, and Na{sub 2}IrO{sub 3} exhibit preferred orientations with respect to their IrO{sub 6} octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of density functional theory (DFT) calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr{sub 3}NiIrO{sub 6} and Sr{sub 2}IrO{sub 4} are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na{sub 2}IrO{sub 3}, both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir{sup 4+} spin orientation of Na{sub 2}IrO{sub 3} should have nonzero components along the c- and a-axis directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir{sup 4+} ions are taken into consideration. There are indications implying that the 5d electrons of Na{sub 2}IrO{sub 3} are less strongly localized compared with those of Sr{sub 3}NiIrO{sub 6} and Sr{sub 2}IrO{sub 4}. This implication was confirmed by showing that the Madelung potentials of the Ir{sup 4+} ions are less negative in Na{sub 2}IrO{sub 3} than in Sr{sub 3}NiIrO{sub 6} and Sr{sub 2}IrO{sub 4}. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. The
Density functional theory: Foundations reviewed
Energy Technology Data Exchange (ETDEWEB)
Kryachko, Eugene S., E-mail: eugene.kryachko@ulg.ac.be [Bogolyubov Institute for Theoretical Physics, Kiev, 03680 (Ukraine); Ludeña, Eduardo V., E-mail: popluabe@yahoo.es [Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Apartado 21827, Caracas 1020-A (Venezuela, Bolivarian Republic of); Prometheus Program, Senescyt (Ecuador); Grupo Ecuatoriano para el Estudio Experimental y Teórico de Nanosistemas, GETNano, USFQ, N104-E, Quito (Ecuador); Escuela Politécnica Superior del Litoral, ESPOL, Guayaquil (Ecuador)
2014-11-10
-geared functionals. These problems are discussed by making reference to ab initio DFT as well as to the local-scaling-transformation version of DFT, LS-DFT. In addition, we examine the question of the accuracy of approximate exchange–correlation functionals in the light of their non-observance of the variational principle. Why do approximate functionals yield reasonable (and accurate) descriptions of many molecular and condensed matter properties? Are the conditions imposed on exchange and correlation functionals sufficiently adequate to produce accurate semi-empirical functionals? In this respect, we consider the question of whether the results reflect a true approach to chemical accuracy or are just the outcome of a virtuoso-like performance which cannot be systematically improved. We discuss the issue of the accuracy of the contemporary DFT results by contrasting them to those obtained by the alternative RDMT and NOFT. We discuss the possibility of improving DFT functionals by applying in a systematic way the N-representability conditions on the 2-RDM. In this respect, we emphasize the possibility of constructing 2-matrices in the context of the local scaling transformation version of DFT to which the N-representability condition of RDM theory may be applied. We end up our revision of HKS-DFT by considering some of the problems related to spin symmetry and discuss some current issues dealing with a proper treatment of open-shell systems. We are particularly concerned, as in the rest of this paper, mostly with foundational issues arising in the construction of functionals. We dedicate the whole Section 4 to the local-scaling transformation version of density functional theory, LS-DFT. The reason is that in this theory some of the fundamental problems that appear in HKS-DFT, have been solved. For example, in LS-DFT the functionals are, in principle, designed to fulfill v- and N-representability conditions from the outset. This is possible because LS-DFT is based on density
Density functional theory: Foundations reviewed
Kryachko, Eugene S.; Ludeña, Eduardo V.
2014-11-01
-geared functionals. These problems are discussed by making reference to ab initio DFT as well as to the local-scaling-transformation version of DFT, LS-DFT. In addition, we examine the question of the accuracy of approximate exchange-correlation functionals in the light of their non-observance of the variational principle. Why do approximate functionals yield reasonable (and accurate) descriptions of many molecular and condensed matter properties? Are the conditions imposed on exchange and correlation functionals sufficiently adequate to produce accurate semi-empirical functionals? In this respect, we consider the question of whether the results reflect a true approach to chemical accuracy or are just the outcome of a virtuoso-like performance which cannot be systematically improved. We discuss the issue of the accuracy of the contemporary DFT results by contrasting them to those obtained by the alternative RDMT and NOFT. We discuss the possibility of improving DFT functionals by applying in a systematic way the N-representability conditions on the 2-RDM. In this respect, we emphasize the possibility of constructing 2-matrices in the context of the local scaling transformation version of DFT to which the N-representability condition of RDM theory may be applied. We end up our revision of HKS-DFT by considering some of the problems related to spin symmetry and discuss some current issues dealing with a proper treatment of open-shell systems. We are particularly concerned, as in the rest of this paper, mostly with foundational issues arising in the construction of functionals. We dedicate the whole Section 4 to the local-scaling transformation version of density functional theory, LS-DFT. The reason is that in this theory some of the fundamental problems that appear in HKS-DFT, have been solved. For example, in LS-DFT the functionals are, in principle, designed to fulfill v- and N-representability conditions from the outset. This is possible because LS-DFT is based on density
Energy Technology Data Exchange (ETDEWEB)
Zhang, X.; Wan, C.H., E-mail: wancaihua@iphy.ac.cn; Yuan, Z.H.; Fang, C.; Kong, W.J.; Wu, H.; Zhang, Q.T.; Tao, B.S.; Han, X.F., E-mail: xfhan@iphy.ac.cn
2017-04-15
Confronting with the gigantic volume of data produced every day, raising integration density by reducing the size of devices becomes harder and harder to meet the ever-increasing demand for high-performance computers. One feasible path is to actualize more logic functions in one cell. In this respect, we experimentally demonstrate a prototype spin-orbit torque based spin logic cell integrated with five frequently used logic functions (AND, OR, NOT, NAND and NOR). The cell can be easily programmed and reprogrammed to perform desired function. Furthermore, the information stored in cells is symmetry-protected, making it possible to expand into logic gate array where the cell can be manipulated one by one without changing the information of other undesired cells. This work provides a prospective example of multi-functional spin logic cell with reprogrammability and nonvolatility, which will advance the application of spin logic devices. - Highlights: • Experimental demonstration of spin logic cell based on spin Hall effect. • Five logic functions are realized in a single logic cell. • The logic cell is reprogrammable. • Information in the cell is symmetry-protected. • The logic cell can be easily expanded to logic gate array.
Spin polarization in high density quark matter
DEFF Research Database (Denmark)
Bohr, Henrik; Panda, Prafulla K.; Providênci, Constanca
2013-01-01
We investigate the occurrence of a ferromagnetic phase transition in high density hadronic matter (e.g., in the interior of a neutron star). This could be induced by a four-fermion interaction analogous to the one which is responsible for chiral symmetry breaking in the Nambu-Jona-Lasinio model...... the so-called 2 flavor super-conducting phase to the ferromagnetic phase arises. The color-flavor-locked phase may be completely hidden by the FP....
Dolui, Kapildeb; Nikolić, Branislav K.
2017-12-01
Spin-memory loss (SML) of electrons traversing ferromagnetic-metal/heavy-metal (FM/HM), FM/normal-metal (FM/NM), and HM/NM interfaces is a fundamental phenomenon that must be invoked to explain consistently large numbers of spintronic experiments. However, its strength extracted by fitting experimental data to phenomenological semiclassical theory, which replaces each interface by a fictitious bulk diffusive layer, is poorly understood from a microscopic quantum framework and/or materials properties. Here we describe an ensemble of flowing spin quantum states using spin-density matrix, so that SML is measured like any decoherence process by the decay of its off-diagonal elements or, equivalently, by the reduction of the magnitude of polarization vector. By combining this framework with density functional theory, we examine how all three components of the polarization vector change at Co/Ta, Co/Pt, Co/Cu, Pt/Cu, and Pt/Au interfaces embedded within Cu/FM/HM/Cu vertical heterostructures. In addition, we use ab initio Green's functions to compute spectral functions and spin textures over FM, HM, and NM monolayers around these interfaces which quantify interfacial spin-orbit coupling and explain the microscopic origin of SML in long-standing puzzles, such as why it is nonzero at the Co/Cu interface; why it is very large at the Pt/Cu interface; and why it occurs even in the absence of disorder, intermixing and magnons at the interface.
International Nuclear Information System (INIS)
Freyss, M.
2015-01-01
This chapter gives an introduction to first-principles electronic structure calculations based on the density functional theory (DFT). Electronic structure calculations have a crucial importance in the multi-scale modelling scheme of materials: not only do they enable one to accurately determine physical and chemical properties of materials, they also provide data for the adjustment of parameters (or potentials) in higher-scale methods such as classical molecular dynamics, kinetic Monte Carlo, cluster dynamics, etc. Most of the properties of a solid depend on the behaviour of its electrons, and in order to model or predict them it is necessary to have an accurate method to compute the electronic structure. DFT is based on quantum theory and does not make use of any adjustable or empirical parameter: the only input data are the atomic number of the constituent atoms and some initial structural information. The complicated many-body problem of interacting electrons is replaced by an equivalent single electron problem, in which each electron is moving in an effective potential. DFT has been successfully applied to the determination of structural or dynamical properties (lattice structure, charge density, magnetisation, phonon spectra, etc.) of a wide variety of solids. Its efficiency was acknowledged by the attribution of the Nobel Prize in Chemistry in 1998 to one of its authors, Walter Kohn. A particular attention is given in this chapter to the ability of DFT to model the physical properties of nuclear materials such as actinide compounds. The specificities of the 5f electrons of actinides will be presented, i.e., their more or less high degree of localisation around the nuclei and correlations. The limitations of the DFT to treat the strong 5f correlations are one of the main issues for the DFT modelling of nuclear fuels. Various methods that exist to better treat strongly correlated materials will finally be presented. (author)
Spin Densities in Flavin Analogs within a Flavoprotein
Martínez, Jesús Ignacio; Frago, Susana; Lans, Isaías; Alonso, Pablo Javier; García-Rubio, Inés; Medina, Milagros
2016-01-01
Characterization by electron paramagnetic resonance techniques of several variants of Anabaena flavodoxin, where the naturally occurring FMN cofactor is substituted by different analogs, makes it possible to improve the details of the spin distribution map in the isoallosazine ring in its semiquinone state. The analyzed variants were selected to monitor the effects of intrinsic changes in the flavin ring electronic structure, as well as perturbations in the apoflavodoxin-flavin interaction, on the spin populations. When these effects were analyzed together with the functional properties of the different flavodoxin variants, a relationship between spin population and biochemical parameters, as the reduction potential, could be envisaged. PMID:26840722
Czech Academy of Sciences Publication Activity Database
Vidya, R.; Ravindran, P.; Knížek, Karel; Kjekshus, A.; Fjellvåg, H.
2008-01-01
Roč. 47, č. 15 (2008), 6608-6620 ISSN 0020-1669 Institutional research plan: CEZ:AV0Z10100521 Keywords : spin ordering * orbital ordering * transition metal oxides * DFT calculation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.147, year: 2008
Spin-density wave state in simple hexagonal graphite
Mosoyan, K. S.; Rozhkov, A. V.; Sboychakov, A. O.; Rakhmanov, A. L.
2018-02-01
Simple hexagonal graphite, also known as AA graphite, is a metastable configuration of graphite. Using tight-binding approximation, it is easy to show that AA graphite is a metal with well-defined Fermi surface. The Fermi surface consists of two sheets, each shaped like a rugby ball. One sheet corresponds to electron states, another corresponds to hole states. The Fermi surface demonstrates good nesting: a suitable translation in the reciprocal space superposes one sheet onto another. In the presence of the electron-electron repulsion, a nested Fermi surface is unstable with respect to spin-density-wave ordering. This instability is studied using the mean-field theory at zero temperature, and the spin-density-wave order parameter is evaluated.
A new family of hybrid density functionals
Swart, Marcel
2013-08-01
A new family of (range-separated) hybrid functionals is presented that corrects several of the shortcomings of the recently reported SSB-D functional. The new functionals include Grimme's D3 dispersion energy, contain a reduced number of parameters which have been optimized against a number of different interaction types. When comparing the new functionals with over thirty other density functionals, the new hybrid functional S12h and its range-separated analogue CAM-S12h are found to be the best performing ones for the different interaction types. The performance for spin states is poor for the hybrid functionals, but very well for the GGA counterpart S12g.
SYNTHESIS, CHARACTERIZATION AND DENSITY FUNCTIONAL ...
African Journals Online (AJOL)
Preferred Customer
KEY WORDS: Monoacyl aniline, Synthesis, Density functional theory, Rotation barrier. INTRODUCTION ... on the electron density in the phenyl ring and the respective accelerating and decelerating effects on the rate of ... compounds were determined using Nujol mulls and of liquids either in dichloromethane or chloroform ...
Self-interaction corrected local spin density calculations of actinides
DEFF Research Database (Denmark)
Petit, Leon; Svane, Axel; Szotek, Z
2010-01-01
We use the self-interaction corrected local spin-density approximation in order to describe localization-delocalization phenomena in the strongly correlated actinide materials. Based on total energy considerations, the methodology enables us to predict the ground-state valency configuration...... of the actinide ions in these compounds from first principles. Here we review a number of applications, ranging from electronic structure calculations of actinide metals, nitrides and carbides to the behaviour under pressure of intermetallics, and O vacancies in PuO2....
Critical current density for spin transfer torque switching with composite free layer structure
You, Chun-Yeol
2009-01-01
Critical current density of composite free layer (CFL) in magnetic tunneling junction is investigated. CFL consists of two exchange coupled ferromagnetic layers, where the coupling is parallel or anti-parallel. Instability condition of the CFL under the spin transfer torque, which is related with critical current density, is obtained by analytic spin wave excitation model and confirmed by macro-spin Landau-Lifshitz-Gilbert equation. The critical current densities for the coupled two identical...
Bučinský, Lukáš
2015-05-11
"Kramers pairs symmetry breaking" is evaluated at the 2-component (2c) Kramers unrestricted and/or general complex Hartree-Fock (GCHF) level of theory, and its analogy with "spin contamination" at the 1-component (1c) unrestricted Hartree-Fock (UHF) level of theory is emphasized. The GCHF "Kramers pairs symmetry breaking" evaluation is using the square of overlaps between the set of occupied spinorbitals with the projected set of Kramers pairs. In the same fashion, overlaps between α and β orbitals are used in the evaluation of "spin contamination" at the UHF level of theory. In this manner, UHF Š2 expectation value is made formally extended to the GCHF case. The directly evaluated GCHF expectation value of the Š2 operator is considered for completeness. It is found that the 2c GCHF Kramers pairs symmetry breaking has a very similar extent in comparison to the 1c UHF spin contamination. Thus higher excited states contributions to the 1c and 2c unrestricted wave functions of open shell systems have almost the same extent and physical consequences. Moreover, it is formally shown that a single determinant wave function in the restricted open shell Kramers case has the expectation value of K2 operator equal to the negative number of open shell electrons, while the eigenvalue of K2 for the series of simple systems (H, He, He*-triplet, Li and Li*-quartet) are found to be equal to minus the square of the number of open shell electrons. The concept of unpaired electron density is extended to the GCHF regime and compared to UHF and restricted open shell Hartree-Fock spin density. The "collinear" and "noncollinear" analogs of spin density at the GCHF level of theory are considered as well. Spin contamination and/or Kramers pairs symmetry breaking, spin populations and spin densities are considered for H2O+, Cl, HCl+, phenoxyl radical (C6H5O) as well as for Cu, Cu2+, Fe and the [OsCl5(1H-pyrazole)]- anion. The 1c and 2c unpaired electron density representation is found
Density functional theory of nuclei
International Nuclear Information System (INIS)
Terasaki, Jun
2008-01-01
The density functional theory of nuclei has come to draw attention of scientists in the field of nuclear structure because the theory is expected to provide reliable numerical data in wide range on the nuclear chart. This article is organized to present an overview of the theory to the people engaged in the theory of other fields as well as those people in the nuclear physics experiments. At first, the outline of the density functional theory widely used in the electronic systems (condensed matter, atoms, and molecules) was described starting from the Kohn-Sham equation derived on the variational principle. Then the theory used in the field of nuclear physics was presented. Hartree-Fock and Hartree-Fock-Bogolyubov approximation by using Skyrme interaction was explained. Comparison of the results of calculations and experiments of binding energies and ground state mean square charge radii of some magic number nuclei were shown. The similarity and dissimilarity between the two streams were summarized. Finally the activities of the international project of Universal Nuclear Energy Density Functional (UNEDF) which was started recently lead by US scientist was reported. This project is programmed for five years. One of the applications of the project is the calculation of the neutron capture cross section of nuclei on the r-process, which is absolutely necessary for the nucleosynthesis research. (S. Funahashi)
Dependence of the Spin Transfer Torque Switching Current Density on the Exchange Stiffness Constant
You, Chun-Yeol
2012-01-01
We investigate the dependence of the switching current density on the exchange stiffness constant in the spin transfer torque magnetic tunneling junction structure with micromagnetic simulations. Since the widely accepted analytic expression of the switching current density is based on the macro-spin model, there is no dependence of the exchange stiffness constant. When the switching is occurred, however, the spin configuration forms C-, S-type, or complicated domain structures. Since the spi...
Voufack, Ariste Bolivard; Claiser, Nicolas; Lecomte, Claude; Pillet, Sébastien; Pontillon, Yves; Gillon, Béatrice; Yan, Zeyin; Gillet, Jean Michel; Marazzi, Marco; Genoni, Alessandro; Souhassou, Mohamed
2017-08-01
Joint refinement of X-ray and polarized neutron diffraction data has been carried out in order to determine charge and spin density distributions simultaneously in the nitronyl nitroxide (NN) free radical Nit(SMe)Ph. For comparison purposes, density functional theory (DFT) and complete active-space self-consistent field (CASSCF) theoretical calculations were also performed. Experimentally derived charge and spin densities show significant differences between the two NO groups of the NN function that are not observed from DFT theoretical calculations. On the contrary, CASSCF calculations exhibit the same fine details as observed in spin-resolved joint refinement and a clear asymmetry between the two NO groups.
Orbital functionals in density-matrix- and current-density-functional theory
Energy Technology Data Exchange (ETDEWEB)
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
Light-front wave function of composite system with spin
International Nuclear Information System (INIS)
Karmanov, V.A.
1979-01-01
The method to construct the relativistic wave function with spin on the light front is developed. The spin structure of the deuteron wave function in relativistic range is found. The calculation methods are illustrated by the calculation of elastic pd-scattering cross section. The consideration carried out is equivalent to the solution of the problem of taking into account the spins and angular momenta in the parton wave functions in the infinite momentum frame
Interplay between spin polarization and color superconductivity in high density quark matter
DEFF Research Database (Denmark)
Tsue, Yasuhiko; da Providência, João; Providência, Constança
2013-01-01
Here, it is suggested that a four-point interaction of the tensor type may lead to spin polarization in quark matter at high density. It is found that the two-flavor superconducting phase and the spin polarized phase correspond to distinct local minima of a certain generalized thermodynamical...... potential. It follows that a transition from one to the other phase occurs, passing through true minima with both a spin polarization and a color superconducting gap. It is shown that the quark spin polarized phase is realized at rather high density, while the two-flavor color superconducting phase...
Spin rotation function in a microscopic non-relativistic optical model
International Nuclear Information System (INIS)
Bauhoff, W.
1984-01-01
A microscopic optical potential, which is calculated non-relativistically with a density-dependent effective force, is used to calculate cross-section, polarization and spin-rotation function for elastic proton scattering from 40 Ca at 160 MeV and 497 MeV. At 160 MeV, the agreement to the data is comparable to phenomenological fits, and the spin-rotation can be used to distinguish between microscopic and Woods-Saxon potentials. A good fit to the spin-rotation function results at 497 MeV, whereas the polarization data are not well reproduced
Spin density measurement of water-bridged Co-dimer using polarized neutrons
DEFF Research Database (Denmark)
Damgaard-Møller, Emil; Overgaard, Jacob; Chilton, Nick
present an experimentally determined spin density using polarized neutron diffraction in a simple water-bridged cobalt dimer [Co2(H2O)(piv)4(Hpiv)2(py)2] which is known to have a small ferromagnetic coupling between the spin centers. Visualizing the SDD could get us one step further in understanding...
International Nuclear Information System (INIS)
Katagiri, Hideki; Shimoi, Yukihiro; Abe, Shuji
2004-01-01
Backbone structures of polydiacetylene are studied with first-principles electronic structure method using plane-waves within generalized gradient approximation (GGA) of density functional theory. In spin-restricted calculations a coarse k-point sampling gives a potential energy curve with two local minima corresponding to acetylene and butatriene structures. However, the potential barrier between the two structures rapidly decreases with increasing number of k-points, which results in destabilization of the butatriene structure. Spin polarization effects also destabilize the butatriene structure, inducing atom-centered spin-density-wave state. These potential energies were compared with those obtained by Hartree-Fock, density functional within local density approximation (LDA) and GGA, and hybrid density functional methods using a gaussian basis set. The comparison shows that the density functional methods within LDA and GGA favor the destabilization of the butatriene structure in contrast to the Hartree-Fock method
Proximity effects on the spin density waves in X/Cr(001) multilayers (X = Sn, V, and Mn)
International Nuclear Information System (INIS)
Amitouche, F.; Bouarab, S.; Tazibt, S.; Vega, A.; Demangeat, C.
2011-01-01
We present ab initio density functional calculations of the electronic structure and magnetic properties of X 2 /Cr 36 (001) and X 1 /Cr 37 (001) multilayers, with X = Sn, V and Mn, to investigate the impact of the proximity effects of the X layers on the spin density waves of the Cr slab. We find different magnetic profiles corresponding to the spin density wave and to the layered antiferromagnetic configurations. The nature of the different magnetic solutions is discussed in terms of the different interfacial environments in the proximity of Sn, V or Mn. The magnetic behavior at the interface is discussed in connection with the electronic structure through the density of electronic states projected at the interfacial X and Cr sites. We compare the results with those previously obtained for Fe 3 /X 1 /Cr 37 /X 1 (001) multilayers to analyze the role played by the ferromagnetic iron slab.
Zeta Function Expression of Spin Partition Functions on Thermal AdS3
Directory of Open Access Journals (Sweden)
Floyd L.Williams
2015-07-01
Full Text Available We find a Selberg zeta function expression of certain one-loop spin partition functions on three-dimensional thermal anti-de Sitter space. Of particular interest is the partition function of higher spin fermionic particles. We also set up, in the presence of spin, a Patterson-type formula involving the logarithmic derivative of zeta.
Density and spin modes in imbalanced normal Fermi gases from collisionless to hydrodynamic regime
Narushima, Masato; Watabe, Shohei; Nikuni, Tetsuro
2018-03-01
We study the mass- and population-imbalance effect on density (in-phase) and spin (out-of-phase) collective modes in a two-component normal Fermi gas. By calculating the eigenmodes of the linearized Boltzmann equation as well as the density/spin dynamic structure factor, we show that mass- and population-imbalance effects offer a variety of collective mode crossover behaviors from collisionless to hydrodynamic regimes. The mass-imbalance effect shifts the crossover regime to the higher-temperature, and a significant peak of the spin dynamic structure factor emerges only in the collisionless regime. This is in contrast to the case of mass- and population-balanced normal Fermi gases, where the spin dynamic response is always absent. Although the population-imbalance effect does not shift the crossover regime, the spin dynamic structure factor survives both in the collisionless and hydrodynamic regimes.
Density functional theory and multiscale materials modeling
Indian Academy of Sciences (India)
In the macroscopic length scale, however, matter is usually treated as a continuous medium and a description using local mass density, energy density and other related density functions has been found to be quite appropriate. A unique single unified theoretical framework that emerges through the density concept at these ...
Modulated spin and charge densities in cuprate superconductors
Energy Technology Data Exchange (ETDEWEB)
Tranquada, J.M.
1997-08-01
Neutron scattering experiments have played a crucial role in characterizing the spin and charge correlations in copper-oxide superconductors. While the data are often interpreted with respect to specific theories of the cuprates, an attempt is made here to distinguish those facts that can be extracted empirically, and the connections that can be made with minimal assumptions.
Short time behaviour of density correlation functions
Konijnendijk, H.H.U.
1977-01-01
In this thesis the dynamical behaviour of the atoms in a fluid or gas is studied with time dependent correlation functions as the density-density correlation function and the velocity autocorrelation function. Theoretically it is not possible to calculate these correlation functions exactly for the
Generalized density-functional theory: Conquering the ...
Indian Academy of Sciences (India)
Home; Journals; Journal of Chemical Sciences; Volume 117; Issue 5. Generalized density-functional theory: Conquering the -representability problem with exact functionals for the electron pair density and the second-order reduced density matrix. Paul W Ayers Mel Levy. Volume 117 Issue 5 September 2005 pp 507-514 ...
How should spin-weighted spherical functions be defined?
Boyle, Michael
2016-09-01
Spin-weighted spherical functions provide a useful tool for analyzing tensor-valued functions on the sphere. A tensor field can be decomposed into complex-valued functions by taking contractions with tangent vectors on the sphere and the normal to the sphere. These component functions are usually presented as functions on the sphere itself, but this requires an implicit choice of distinguished tangent vectors with which to contract. Thus, we may more accurately say that spin-weighted spherical functions are functions of both a point on the sphere and a choice of frame in the tangent space at that point. The distinction becomes extremely important when transforming the coordinates in which these functions are expressed, because the implicit choice of frame will also transform. Here, it is proposed that spin-weighted spherical functions should be treated as functions on the spin or rotation groups, which simultaneously tracks the point on the sphere and the choice of tangent frame by rotating elements of an orthonormal basis. In practice, the functions simply take a quaternion argument and produce a complex value. This approach more cleanly reflects the geometry involved, and allows for a more elegant description of the behavior of spin-weighted functions. In this form, the spin-weighted spherical harmonics have simple expressions as elements of the Wigner 𝔇 representations, and transformations under rotation are simple. Two variants of the angular-momentum operator are defined directly in terms of the spin group; one is the standard angular-momentum operator L, while the other is shown to be related to the spin-raising operator ð.
Current-induced spin polarization in InGaAs and GaAs epilayers with varying doping densities
Luengo-Kovac, M.; Huang, S.; Del Gaudio, D.; Occena, J.; Goldman, R. S.; Raimondi, R.; Sih, V.
2017-11-01
The current-induced spin polarization and momentum-dependent spin-orbit field were measured in InxGa1 -xAs epilayers with varying indium concentrations and silicon doping densities. Samples with higher indium concentrations and carrier concentrations and lower mobilities were found to have larger electrical spin generation efficiencies. Furthermore, current-induced spin polarization was detected in GaAs epilayers despite the absence of measurable spin-orbit fields, indicating that the extrinsic contributions to the spin-polarization mechanism must be considered. Theoretical calculations based on a model that includes extrinsic contributions to the spin dephasing and the spin Hall effect, in addition to the intrinsic Rashba and Dresselhaus spin-orbit coupling, are found to reproduce the experimental finding that the crystal direction with the smaller net spin-orbit field has larger electrical spin generation efficiency and are used to predict how sample parameters affect the magnitude of the current-induced spin polarization.
Lee, H C
1998-01-01
First, we have investigated chiral edges of a quantum Hall liquids at filling factor nu=2. The separation of spin and charge degrees of freedom becomes manifest in the presence of long- range Coulomb interaction. Due to the spin-charge separation the tunneling density of states takes the form D(omega) approx ( -lnl omega l) sup 1 sup / sup 2. Experimentally, the spin-charge separation can be revealed in the temperature and voltage dependence of the tunneling current into Fermi liquid reservoir. Second, the charge and spin correlation functions of partially spin-polarized edge electrons of a quantum Hall bar are studied using effective Hamiltonian and bosonization techniques. In the presence of the Coulomb interaction between the edges with opposite chirality we find a different crossover behavior in spin and charge correlation functions. The crossover of the spin correlation function in the Coulomb dominated regime is characterized by an anomalous exponent, which originates from the finite value of the effect...
Density functional theory and parallel processing
International Nuclear Information System (INIS)
Ward, R.C.; Geist, G.A.; Butler, W.H.
1987-01-01
The authors demonstrate a method for obtaining the ground state energies and charge densities of a system of atoms described within density functional theory using simulated annealing on a parallel computer
Quantum fluid dynamics within a relativistic density-functional framework
International Nuclear Information System (INIS)
Ghosh, S.K.; Deb, B.M.; Indian Inst. of Tech., Bombay. Group of Theoretical Studies)
1984-01-01
The authors explore certain interconnections between density-functional theory and quantum fluid dynamics of many-electron systems, in the relativistic domain, following the hydrodynamical approach for the one-particle Dirac equation. The spinor formulation is transformed into a tensor formulation, by defining a number of density functions. These lead to six 'classical' fluid dynamical equations, for a complete specification of the system. The various density functions and the hydrodynamical equations are physically interpreted. The relativistic hydrodynamics discussed, correspond to a 'spinning' fluid. The net many-electron fluid consists of components each of which is characterised by fluid dynamical quantities corresponding to each spinor. The net hydrodynamical quantities are obtained by summing over the occupied spinors. Thus, the earlier non-relativistic 'classical' picture of the many-electron fluid as a collection of individual fluid components is also valid in the relativistic domain. (author)
Arjoranta, Juho; Heikkilä, Tero T.
2016-01-01
We study the effect of the intrinsic (Rashba or Dresselhaus) spin-orbit interaction in superconductor-nanowire-superconductor (SNS) weak links in the presence of a spin-splitting field that can result either from an intrinsic exchange field or the Zeeman effect of an applied field. We solve the full nonlinear Usadel equations numerically [The code used for calculating the results in this paper is available in https://github.com/wompo/Usadel-for-nanowires] and analyze the resulting supercurrent through the weak link and the behavior of the density of states in the center of the wire. We point out how the presence of the spin-orbit interaction gives rise to a long-range spin triplet supercurrent, which remains finite even in the limit of very large exchange fields. In particular, we show how rotating the field leads to a sequence of transitions between the 0 and π states as a function of the angle between the exchange field and the spin-orbit field. Simultaneously, the triplet pairing leads to a zero-energy peak in the density of states. We proceed by solving the linearized Usadel equations, showing the correspondence to the solutions of the full equations and detail the emergence of the long-range supercurrent components. Our studies are relevant for ongoing investigations of supercurrent in semiconductor nanowires in the limit of several channels and in the presence of disorder.
Czech Academy of Sciences Publication Activity Database
Klein, Petr; Pashková, Veronika; Thomas, Haunani M.; Whittleton, Sarah R.; Brus, Jiří; Kobera, Libor; Dědeček, Jiří; Sklenák, Štěpán
2016-01-01
Roč. 120, č. 26 (2016), s. 14216-14225 ISSN 1932-7447 R&D Projects: GA ČR GA15-13876S; GA ČR(CZ) GA15-14007S Institutional support: RVO:61388955 ; RVO:61389013 Keywords : zeolites * density functional theory * NMR spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry; CD - Macromolecular Chemistry (UMCH-V) Impact factor: 4.536, year: 2016
Czech Academy of Sciences Publication Activity Database
Klein, Petr; Pashková, Veronika; Thomas, Haunani M.; Whittleton, Sarah R.; Brus, Jiří; Kobera, Libor; Dědeček, Jiří; Sklenák, Štěpán
2016-01-01
Roč. 120, č. 26 (2016), s. 14216-14225 ISSN 1932-7447 R&D Projects: GA ČR GA15-13876S; GA ČR(CZ) GA15-14007S Institutional support: RVO:61388955 ; RVO:61389013 Keywords : zeolites * density functional theory * NMR spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry ; CD - Macromolecular Chemistry (UMCH-V) Impact factor: 4.536, year: 2016
A Density Functional Theory Study
Lim, XiaoZhi
2011-12-11
Complexes with pincer ligand moieties have garnered much attention in the past few decades. They have been shown to be highly active catalysts in several known transition metal-catalyzed organic reactions as well as some unprecedented organic transformations. At the same time, the use of computational organometallic chemistry to aid in the understanding of the mechanisms in organometallic catalysis for the development of improved catalysts is on the rise. While it was common in earlier studies to reduce computational cost by truncating donor group substituents on complexes such as tertbutyl or isopropyl groups to hydrogen or methyl groups, recent advancements in the processing capabilities of computer clusters and codes have streamlined the time required for calculations. As the full modeling of complexes become increasingly popular, a commonly overlooked aspect, especially in the case of complexes bearing isopropyl substituents, is the conformational analysis of complexes. Isopropyl groups generate a different conformer with each 120 ° rotation (rotamer), and it has been found that each rotamer typically resides in its own potential energy well in density functional theory studies. As a result, it can be challenging to select the most appropriate structure for a theoretical study, as the adjustment of isopropyl substituents from a higher-energy rotamer to the lowest-energy rotamer usually does not occur during structure optimization. In this report, the influence of the arrangement of isopropyl substituents in pincer complexes on calculated complex structure energies as well as a case study on the mechanism of the isomerization of an iPrPCP-Fe complex is covered. It was found that as many as 324 rotamers can be generated for a single complex, as in the case of an iPrPCP-Ni formato complex, with the energy difference between the global minimum and the highest local minimum being as large as 16.5 kcalmol-1. In the isomerization of a iPrPCP-Fe complex, it was found
Dimensionality reduction when data are density functions
Delicado Useros, Pedro Francisco
2011-01-01
Functional Data Analysis deals with samples where a whole function is observed for each individual. A relevant case of FDA is when the observed functions are density functions. Among the particular characteristics of density functions, the most of the fact that they are an example of infinite dimensional compositional data (parts of some whole which only carry relative information) is made. Several dimensionality reduction methods for this particular type of data are compared: fun...
Reduced density-matrix functional theory: Correlation and spectroscopy.
Di Sabatino, S; Berger, J A; Reining, L; Romaniello, P
2015-07-14
In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fillings as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison, we also report the results of the GW approximation, where the self-energy functional is approximated, but no further hypothesis is made concerning the approximations of the observables. In particular, we focus on the atomic limit, where the two sites of the dimer are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard dimer at 1/2 filling with or without a spin-symmetry-broken ground state allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in GW, the signature of strong correlation is present, when looking at the removal/addition energies and spectral function from the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover, we show how the spectroscopic properties change from one spin structure to the other.
Reduced density-matrix functional theory: Correlation and spectroscopy
Energy Technology Data Exchange (ETDEWEB)
Di Sabatino, S.; Romaniello, P. [Laboratoire de Physique Théorique, CNRS, IRSAMC, Université Toulouse III–Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex, France and ETSF (France); Berger, J. A. [Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université Toulouse III–Paul Sabatier, CNRS, 118 Route de Narbonne, 31062 Toulouse Cedex, France and ETSF (France); Reining, L. [Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA-DSM, 91128 Palaiseau, France and ETSF (France)
2015-07-14
In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fillings as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison, we also report the results of the GW approximation, where the self-energy functional is approximated, but no further hypothesis is made concerning the approximations of the observables. In particular, we focus on the atomic limit, where the two sites of the dimer are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard dimer at 1/2 filling with or without a spin-symmetry-broken ground state allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in GW, the signature of strong correlation is present, when looking at the removal/addition energies and spectral function from the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover, we show how the spectroscopic properties change from one spin structure to the other.
International Nuclear Information System (INIS)
Rozhkov, A.V.
2007-01-01
A mechanism for superconductivity in a quasi-one-dimensional system with repulsive Ising-anisotropic interaction is studied. The Ising anisotropy opens the gap Δ s in the spin sector of the model. This gap allows the triplet superconductivity and the spin-density wave as the only broken symmetry phases. These phases are separated by the first order transition. The transport properties of the system are investigated in different parts of the phase diagram. The calculation of DC conductivity σ(T) in the high-temperature phase shows that the function σ(T) cannot be used as an indicator of a superconducting ground state: even if σ(T) is a decreasing function at high temperature, yet, the ground state may be insulating spin-density wave; the opposite is also true. The calculation of the spin dynamical structure factor S zz (q, ω) demonstrates that it is affected by the superconducting phase transition in a qualitative fashion: below T c the structure factor develops a gap with a coherent excitation inside this gap
Oscillating spin-density pattern in gold metallocene and phthalocyanine molecules
Carrascal, Diego; Fernández-Seivane, Lucas; Ferrer, Jaime
2009-11-01
We present a theoretical study of the magnetic properties of the spin-1/2 dicyclopentadienyl metallocene (MCp2) and phthalocyanine molecules that contain the transition-metal atoms M=Co , Cu, and Au. We find that the spin-density pattern of gold molecules shows a fully delocalized and oscillating behavior. This spin pattern is to be contrasted with the well-known cases of cobalt or iron molecules, where the magnetic moment is strongly localized at the transition-metal ion.
Energy vs. density on paths toward more exact density functionals.
Kepp, Kasper P
2018-03-14
Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a "path". Here I use the Hohenberg-Kohn theorems and the definition of normality by Burke et al. to define a path toward exactness and "straying" from the "path" by separating errors in ρ and E[ρ]. A consistent path toward exactness involves minimizing both errors. Second, a suitably diverse test set of trial densities ρ' can be used to estimate the significance of errors in ρ without knowing the exact densities which are often inaccessible. To illustrate this, the systems previously studied by Medvedev et al., the first ionization energies of atoms with Z = 1 to 10, the ionization energy of water, and the bond dissociation energies of five diatomic molecules were investigated using CCSD(T)/aug-cc-pV5Z as benchmark at chemical accuracy. Four functionals of distinct designs was used: B3LYP, PBE, M06, and S-VWN. For atomic cations regardless of charge and compactness up to Z = 10, the energy effects of the different ρ are energy-wise insignificant. An interesting oscillating behavior in the density sensitivity is observed vs. Z, explained by orbital occupation effects. Finally, it is shown that even large "normal" problems such as the Co-C bond energy of cobalamins can use simpler (e.g. PBE) trial densities to drastically speed up computation by loss of a few kJ mol -1 in accuracy. The proposed method of using a test set of trial densities to estimate the sensitivity and significance of density errors of functionals may be useful for testing and designing new balanced functionals with more systematic improvement of densities and energies.
Directory of Open Access Journals (Sweden)
Shenghan Jiang
2014-09-01
Full Text Available Recently, two interesting candidate quantum phases—the chiral spin-density wave state featuring anomalous quantum Hall effect and the d+id superconductor—were proposed for the Hubbard model on the honeycomb lattice at 1/4 doping. Using a combination of exact diagonalization, density matrix renormalization group, the variational Monte Carlo method, and quantum field theories, we study the quantum phase diagrams of both the Hubbard model and the t-J model on the honeycomb lattice at 1/4 doping. The main advantage of our approach is the use of symmetry quantum numbers of ground-state wave functions on finite-size systems (up to 32 sites to sharply distinguish different quantum phases. Our results show that for 1≲U/t<40 in the Hubbard model and for 0.1
Density functional theory in quantum chemistry
Tsuneda, Takao
2014-01-01
This book examines density functional theory based on the foundation of quantum chemistry. Unconventional in approach, it reviews basic concepts, then describes the physical meanings of state-of-the-art exchange-correlation functionals and their corrections.
Spin density waves predicted in zigzag puckered phosphorene, arsenene and antimonene nanoribbons
Directory of Open Access Journals (Sweden)
Xiaohua Wu
2016-04-01
Full Text Available The pursuit of controlled magnetism in semiconductors has been a persisting goal in condensed matter physics. Recently, Vene (phosphorene, arsenene and antimonene has been predicted as a new class of 2D-semiconductor with suitable band gap and high carrier mobility. In this work, we investigate the edge magnetism in zigzag puckered Vene nanoribbons (ZVNRs based on the density functional theory. The band structures of ZVNRs show half-filled bands crossing the Fermi level at the midpoint of reciprocal lattice vectors, indicating a strong Peierls instability. To remove this instability, we consider two different mechanisms, namely, spin density wave (SDW caused by electron-electron interaction and charge density wave (CDW caused by electron-phonon coupling. We have found that an antiferromagnetic Mott-insulating state defined by SDW is the ground state of ZVNRs. In particular, SDW in ZVNRs displays several surprising characteristics:1 comparing with other nanoribbon systems, their magnetic moments are antiparallelly arranged at each zigzag edge and almost independent on the width of nanoribbons; 2 comparing with other SDW systems, its magnetic moments and band gap of SDW are unexpectedly large, indicating a higher SDW transition temperature in ZVNRs; 3 SDW can be effectively modified by strains and charge doping, which indicates that ZVNRs have bright prospects in nanoelectronic device.
Spin density waves predicted in zigzag puckered phosphorene, arsenene and antimonene nanoribbons
Energy Technology Data Exchange (ETDEWEB)
Wu, Xiaohua; Zhang, Xiaoli; Wang, Xianlong [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Zeng, Zhi, E-mail: zzeng@theory.issp.ac.cn [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); University of Science and Technology of China, Hefei 230026 (China)
2016-04-15
The pursuit of controlled magnetism in semiconductors has been a persisting goal in condensed matter physics. Recently, Vene (phosphorene, arsenene and antimonene) has been predicted as a new class of 2D-semiconductor with suitable band gap and high carrier mobility. In this work, we investigate the edge magnetism in zigzag puckered Vene nanoribbons (ZVNRs) based on the density functional theory. The band structures of ZVNRs show half-filled bands crossing the Fermi level at the midpoint of reciprocal lattice vectors, indicating a strong Peierls instability. To remove this instability, we consider two different mechanisms, namely, spin density wave (SDW) caused by electron-electron interaction and charge density wave (CDW) caused by electron-phonon coupling. We have found that an antiferromagnetic Mott-insulating state defined by SDW is the ground state of ZVNRs. In particular, SDW in ZVNRs displays several surprising characteristics:1) comparing with other nanoribbon systems, their magnetic moments are antiparallelly arranged at each zigzag edge and almost independent on the width of nanoribbons; 2) comparing with other SDW systems, its magnetic moments and band gap of SDW are unexpectedly large, indicating a higher SDW transition temperature in ZVNRs; 3) SDW can be effectively modified by strains and charge doping, which indicates that ZVNRs have bright prospects in nanoelectronic device.
Glass transition in the spin-density wave phase of (TMTSF)2PF6
DEFF Research Database (Denmark)
Lasjaunias, J.C.; Biljakovic, K.; Nad, F.
1994-01-01
We present the results of low frequency dielectric measurements and a detailed kinetic investigation of the specific heat anomaly in the spin-density wave phase of (TMTSF)(2)PF6 in the temperature range between 2 and 4 K. The dielectric relaxation shows a critical slowing down towards a ''static'......'' glass transition around 2 K. The jump in the specific heat in different controlled kinetic conditions shows all the characteristics of freezing in supercooled liquids. Both effects give direct evidence of a glass transition in the spin-density wave ground state.......We present the results of low frequency dielectric measurements and a detailed kinetic investigation of the specific heat anomaly in the spin-density wave phase of (TMTSF)(2)PF6 in the temperature range between 2 and 4 K. The dielectric relaxation shows a critical slowing down towards a ''static...
A multiconfigurational hybrid density-functional theory
DEFF Research Database (Denmark)
Sharkas, Kamal; Savin, Andreas; Jensen, Hans Jørgen Aagaard
2012-01-01
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension ...
The W Boson Spin Density Matrix at OPAL
Bailey, I R
2007-01-01
The spin states of W bosons in e+e− → W+W− → qq¯′ℓν ℓ events recorded by the OPAL detector at LEP are determined by an analysis of the angular distributions of their decay products. This information is used to calculate polarised differential cross-sections and to search for CP-violating effects. Results are presented for W bosons produced in e +e− collisions with centre- of-mass energies between 183 GeV and 209 GeV. The average percentage of longitudinally polarised W bosons measured from the data is found to be (23.9 ± 2.1 ± 1.1)% compared to a Standard Model prediction of (23.9 ± 0.1)%. All results are consistent with CP conservation.
Colossal spin-orbit coupling in functionalized graphene
Balakrishnan, Jayakumar; Koon, Gavin; Oezyilmaz, Barbaros
2013-03-01
Graphene's low intrinsic spin orbit (SO) interaction strongly limits the realization of several functional spintronics devices. It is therefore quite desirable to develop methods to tune this SO coupling strength. Among the different approaches, the functionalization of graphene seems to be more promising from an application perspective. Recent theoretical and experimental results on functionalized graphene have shown interesting magnetic properties. Here, we will show our preliminary spin-transport results on such functionally modified graphene and discuss the various possibilities it holds for future graphene-based spintronics applications.
Magnetic fields and density functional theory
International Nuclear Information System (INIS)
Salsbury, Freddie Jr.
1999-01-01
A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules
Multicomponent density functional theory embedding formulation.
Culpitt, Tanner; Brorsen, Kurt R; Pak, Michael V; Hammes-Schiffer, Sharon
2016-07-28
Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF(-) molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.
Spin and orbital angular momentum distribution functions of the nucleon
Wakamatsu, M.; Watabe, T.
2000-09-01
A theoretical prediction is given for the spin and orbital angular momentum distribution functions of the nucleon within the framework of an effective quark model of QCD, i.e., the chiral quark soliton model. An outstanding feature of the model is that it predicts a fairly small quark spin fraction of the nucleon ΔΣ~=0.35, which in turn dictates that the remaining 65% of the nucleon spin is carried by the orbital angular momentum of quarks and antiquarks at the model energy scale of Q2~=0.3 GeV2. This large orbital angular momentum necessarily affects the scenario of scale dependence of the nucleon spin contents in a drastic way.
Locality of correlation in density functional theory.
Burke, Kieron; Cancio, Antonio; Gould, Tim; Pittalis, Stefano
2016-08-07
The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that EC → -AC ZlnZ + BCZ as Z → ∞, where Z is the atomic number, AC is known, and we estimate BC to be about 37 mhartree. The local density approximation yields AC exactly, but a very incorrect value for BC, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with BC a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.
Density dependence of the nuclear energy-density functional
Papakonstantinou, Panagiota; Park, Tae-Sun; Lim, Yeunhwan; Hyun, Chang Ho
2018-01-01
Background: The explicit density dependence in the coupling coefficients entering the nonrelativistic nuclear energy-density functional (EDF) is understood to encode effects of three-nucleon forces and dynamical correlations. The necessity for the density-dependent coupling coefficients to assume the form of a preferably small fractional power of the density ρ is empirical and the power is often chosen arbitrarily. Consequently, precision-oriented parametrizations risk overfitting in the regime of saturation and extrapolations in dilute or dense matter may lose predictive power. Purpose: Beginning with the observation that the Fermi momentum kF, i.e., the cubic root of the density, is a key variable in the description of Fermi systems, we first wish to examine if a power hierarchy in a kF expansion can be inferred from the properties of homogeneous matter in a domain of densities, which is relevant for nuclear structure and neutron stars. For subsequent applications we want to determine a functional that is of good quality but not overtrained. Method: For the EDF, we fit systematically polynomial and other functions of ρ1 /3 to existing microscopic, variational calculations of the energy of symmetric and pure neutron matter (pseudodata) and analyze the behavior of the fits. We select a form and a set of parameters, which we found robust, and examine the parameters' naturalness and the quality of resulting extrapolations. Results: A statistical analysis confirms that low-order terms such as ρ1 /3 and ρ2 /3 are the most relevant ones in the nuclear EDF beyond lowest order. It also hints at a different power hierarchy for symmetric vs. pure neutron matter, supporting the need for more than one density-dependent term in nonrelativistic EDFs. The functional we propose easily accommodates known or adopted properties of nuclear matter near saturation. More importantly, upon extrapolation to dilute or asymmetric matter, it reproduces a range of existing microscopic
Instabilities in the Nuclear Energy Density Functional
Energy Technology Data Exchange (ETDEWEB)
Kortelainen, Erno M [ORNL; Lesinski, Thomas [ORNL
2010-01-01
In the field of Energy Density Functionals (EDF) used in nuclear structure and dynamics, one of the unsolved issues is the stability of the functional. Numerical issues aside, some EDFs are unstable with respect to particular perturbations of the nuclear ground-state density. The aim of this contribution is to raise questions about the origin and nature of these instabilities, the techniques used to diagnose and prevent them, and the domain of density functions in which one should expect a nuclear EDF to be stable.
Self-Calibrating Wave-Encoded Variable-Density Single-Shot Fast Spin Echo Imaging.
Chen, Feiyu; Taviani, Valentina; Tamir, Jonathan I; Cheng, Joseph Y; Zhang, Tao; Song, Qiong; Hargreaves, Brian A; Pauly, John M; Vasanawala, Shreyas S
2018-04-01
It is highly desirable in clinical abdominal MR scans to accelerate single-shot fast spin echo (SSFSE) imaging and reduce blurring due to T 2 decay and partial-Fourier acquisition. To develop and investigate the clinical feasibility of wave-encoded variable-density SSFSE imaging for improved image quality and scan time reduction. Prospective controlled clinical trial. With Institutional Review Board approval and informed consent, the proposed method was assessed on 20 consecutive adult patients (10 male, 10 female, range, 24-84 years). A wave-encoded variable-density SSFSE sequence was developed for clinical 3.0T abdominal scans to enable high acceleration (3.5×) with full-Fourier acquisitions by: 1) introducing wave encoding with self-refocusing gradient waveforms to improve acquisition efficiency; 2) developing self-calibrated estimation of wave-encoding point-spread function and coil sensitivity to improve motion robustness; and 3) incorporating a parallel imaging and compressed sensing reconstruction to reconstruct highly accelerated datasets. Image quality was compared pairwise with standard Cartesian acquisition independently and blindly by two radiologists on a scale from -2 to 2 for noise, contrast, confidence, sharpness, and artifacts. The average ratio of scan time between these two approaches was also compared. A Wilcoxon signed-rank tests with a P value under 0.05 considered statistically significant. Wave-encoded variable-density SSFSE significantly reduced the perceived noise level and improved the sharpness of the abdominal wall and the kidneys compared with standard acquisition (mean scores 0.8, 1.2, and 0.8, respectively, P variable-density sampling SSFSE achieves improved image quality with clinically relevant echo time and reduced scan time, thus providing a fast and robust approach for clinical SSFSE imaging. 1 Technical Efficacy: Stage 6 J. Magn. Reson. Imaging 2018;47:954-966. © 2017 International Society for Magnetic Resonance in Medicine.
Spin polarization versus color–flavor locking in high-density quark matter
DEFF Research Database (Denmark)
Tsue, Yasuhiko; da Providência, João; Providência, Constança
2015-01-01
It is shown that spin polarization with respect to each flavor in three-flavor quark matter occurs instead of color–flavor locking at high baryon density by using the Nambu–Jona-Lasinio model with four-point tensor-type interaction. Also, it is indicated that the order of phase transition between...... the color–flavor-locked phase and the spin-polarized phase is the first order by means of second-order perturbation theory.......It is shown that spin polarization with respect to each flavor in three-flavor quark matter occurs instead of color–flavor locking at high baryon density by using the Nambu–Jona-Lasinio model with four-point tensor-type interaction. Also, it is indicated that the order of phase transition between...
Spin-polarized versus chiral condensate in quark matter at finite temperature and density
DEFF Research Database (Denmark)
Matsuoka, Hiroaki; Tsue, Yasuhiko; da Providencia, Joao
2016-01-01
It is shown that the spin-polarized condensate appears in quark matter at high baryon density and low temperature due to the tensor-type four-point interaction in the Nambu-Jona-Lasiniotype model as a low-energy effective theory of quantum chromodynamics. It is indicated within this low...
Ferroelectricity Induced by Acentric Spin-Density Waves in YMn2O5
Chapon, L.C.; Radaelli, P.G.; Blake, G.R.; Park, S.; Cheong, S.-W.
2006-01-01
The commensurate and incommensurate magnetic structures of the magnetoelectric system YMn2O5, as determined from neutron diffraction, were found to be spin-density waves lacking a global center of symmetry. We propose a model, based on a simple magnetoelastic coupling to the lattice, which enables
Relativistic density functional for nuclear structure
2016-01-01
This book aims to provide a detailed introduction to the state-of-the-art covariant density functional theory, which follows the Lorentz invariance from the very beginning and is able to describe nuclear many-body quantum systems microscopically and self-consistently. Covariant density functional theory was introduced in nuclear physics in the 1970s and has since been developed and used to describe the diversity of nuclear properties and phenomena with great success. In order to provide an advanced and updated textbook of covariant density functional theory for graduate students and nuclear physics researchers, this book summarizes the enormous amount of material that has accumulated in the field of covariant density functional theory over the last few decades as well as the latest developments in this area. Moreover, the book contains enough details for readers to follow the formalism and theoretical results, and provides exhaustive references to explore the research literature.
Quark-hadron duality of nucleon spin structure function
International Nuclear Information System (INIS)
Dong, Y.B.
2005-01-01
Bloom-Gilman quark-hadron duality of nuclear spin structure function is studied by comparing the integral of g 1 from perturbative QCD prediction in the scaling region to the moment of g 1 in the resonance region. The spin structure function in the resonance region is estimated by the parametrization forms of non-resonance background and of resonance contributions. The uncertainties of our calculations due to those parametrization forms are discussed. Moreover, the effect of the Δ(1232)-resonance in the first resonance region and the role of the resonances in the second resonance region are explicitly shown. Elastic peak contribution to the duality is also analyzed. (orig.)
Gender Differences in Brain Functional Connectivity Density
Tomasi, Dardo; Volkow, Nora D.
2011-01-01
The neural bases of gender differences in emotional, cognitive, and socials behaviors are largely unknown. Here, magnetic resonance imaging data from 336 women and 225 men revealed a gender dimorphism in the functional organization of the brain. Consistently across five research sites, women had 14% higher local functional connectivity density (lFCD) and up to 5% higher gray matter density than men in cortical and subcortical regions. The negative power scaling of the lFCD was steeper for men...
Effect of deformation and orientation on spin orbit density dependent nuclear potential
Mittal, Rajni; Kumar, Raj; Sharma, Manoj K.
2017-11-01
Role of deformation and orientation is investigated on spin-orbit density dependent part VJ of nuclear potential (VN=VP+VJ) obtained within semi-classical Thomas Fermi approach of Skyrme energy density formalism. Calculations are performed for 24-54Si+30Si reactions, with spherical target 30Si and projectiles 24-54Si having prolate and oblate shapes. The quadrupole deformation β2 is varying within range of 0.023 ≤ β2 ≤0.531 for prolate and -0.242 ≤ β2 ≤ -0.592 for oblate projectiles. The spin-orbit dependent potential gets influenced significantly with inclusion of deformation and orientation effect. The spin-orbit barrier and position gets significantly influenced by both the sign and magnitude of β2-deformation. Si-nuclei with β220. The possible role of spin-orbit potential on barrier characteristics such as barrier height, barrier curvature and on the fusion pocket is also probed. In reference to prolate and oblate systems, the angular dependence of spin-orbit potential is further studied on fusion cross-sections.
Rational Density Functional Selection Using Game Theory.
McAnanama-Brereton, Suzanne; Waller, Mark P
2018-01-22
Theoretical chemistry has a paradox of choice due to the availability of a myriad of density functionals and basis sets. Traditionally, a particular density functional is chosen on the basis of the level of user expertise (i.e., subjective experiences). Herein we circumvent the user-centric selection procedure by describing a novel approach for objectively selecting a particular functional for a given application. We achieve this by employing game theory to identify optimal functional/basis set combinations. A three-player (accuracy, complexity, and similarity) game is devised, through which Nash equilibrium solutions can be obtained. This approach has the advantage that results can be systematically improved by enlarging the underlying knowledge base, and the deterministic selection procedure mathematically justifies the density functional and basis set selections.
Reduced density matrix functional theory at finite temperature
Energy Technology Data Exchange (ETDEWEB)
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
Reduced density matrix functional theory at finite temperature
International Nuclear Information System (INIS)
Baldsiefen, Tim
2012-10-01
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 iteratively construct
Critical current density of domain wall oscillation due to spin-transfer torque
Energy Technology Data Exchange (ETDEWEB)
Taniguchi, T; Imamura, H, E-mail: tomohiro-taniguchi@aist.go.jp, E-mail: h-imamura@aist.go.jp [Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan)
2011-04-01
The domain wall oscillation due to spin-transfer torque was studied by numerically solving the Landau-Lifshitz-Gilbert (LLG) equation. For a domain wall whose rotation angle {theta}{sub max} is less than 180{sup 0}, we found the existence of the critical current density above which the magnetization dynamics are induced. We studied the dependence of the critical current density on the rotation angle {theta}{sub max} and found that the critical current density is proportional to 180{sup 0} - {theta}{sub max}.
U(1 )×SU (2 ) gauge invariance made simple for density functional approximations
Pittalis, S.; Vignale, G.; Eich, F. G.
2017-07-01
A semirelativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach for noncollinear magnetism, spintronics, orbitronics, and topological states. The basic variables of this theory include the paramagnetic current and the spin-current density, besides the particle and the spin density, and the corresponding exchange-correlation (xc) energy functional is invariant under local U (1 )×SU (2 ) gauge transformations. The xc-energy functional must be approximated to enable practical applications, but, contrary to the case of the standard density functional theory, finding simple approximations suited to deal with realistic atomistic inhomogeneities has been a long-standing challenge. Here we propose a way out of this impasse by showing that approximate gauge-invariant functionals can be easily generated from existing approximate functionals of ordinary density-functional theory by applying a simple minimal substitution on the kinetic energy density, which controls the short-range behavior of the exchange hole. Our proposal opens the way to the construction of approximate, yet nonempirical functionals, which do not assume weak inhomogeneity and therefore may have a wide range of applicability in atomic, molecular, and condensed matter physics.
Impact of spin-orbit density dependent potential in heavy ion reactions forming Se nuclei
Energy Technology Data Exchange (ETDEWEB)
Rajni; Sharma, Ishita; Sharma, Manoj K. [Thapar University, School of Physics and Materials Science, Patiala (India); Jain, Deepika [Mata Gujri College, Department of Physics, Fatehgarh Sahib (India)
2017-10-15
The Skyrme energy density formalism is employed to explore the effect of spin-orbit interaction potential by considering a two nucleon transfer process via various entrance channels such as {sup 23}Na + {sup 49}V, {sup 25}Mg + {sup 47}Ti, {sup 27}Al + {sup 45}Sc, {sup 29}Si + {sup 43}Ca and {sup 31}P + {sup 41}K, all forming the same compound system {sup 72}Se*, using both spherical as well as quadrupole deformed (β{sub 2}) nuclei. For spherical nuclei, the spin-orbit density part V{sub J} of nuclear potential remains unaffected with the transfer of two nucleons from the target to the projectile, however, show notable variation in magnitude after inclusion of deformation effects. Likewise, deformations play an important role in the spin-orbit density independent part V{sub P}, as the fusion pocket start appears, which otherwise diminish for the spherical nuclei. Further, the effect of an increase in the N/Z ratio of Se is explored on V{sub J} as well as V{sub P} and results are compared with transfer channels. In addition to this, the role of double spin-orbit parameters (W{sub 0} and W{sub 0}{sup '}) with relative contribution of the isoscalar and isovector parts of spin-orbit strength is explored in view of SkI2, SkI3 and SkI4 Skyrme forces. Beside this, the decay path of {sup 72}Se* nucleus formed in {sup 27}Al + {sup 45}Sc reaction is investigated within the framework of dynamical cluster decay model (DCM), where the nuclear proximity potential is obtained by both Skyrme energy density formalism (SEDF) and proximity pocket formula. The fusion hindrance in the {sup 27}Al + {sup 45}Sc reaction is also addressed via the barrier lowering parameter ΔV{sub B}. Finally, the contribution of spin-orbit density dependent interaction potential is estimated for the {sup 27}Al + {sup 45}Sc reaction using single (W{sub 0} or W{sub 0}{sup '}) and double spin-orbit parameters (W{sub 0} and W{sub 0}{sup '}). (orig.)
Density functional theory, methods, techniques, and applications
International Nuclear Information System (INIS)
Chretien, S.; Salahub, S.
2001-01-01
Important concepts of Density Functional Theory (DFT) and the different types of approximation for the exchange-correlation energy functional are presented. Applications illustrate the advantages of using DFT as a computational tool and point out some limitations as well. (authors)
Density functional calculations for atoms, molecules and clusters
International Nuclear Information System (INIS)
Gunnarsson, O.; Jones, R.O.
1980-01-01
The density functional formalism provides a framework for including exchange and correlation effects in the calculation of ground state properties of many-electron systems. The reduction of the problem to the solution of single-particle equations leads to important numerical advantages over other ab initio methods of incorporating correlation effects. The essential features of the scheme are outlined and results obtained for atomic and molecular systems are surveyed. The local spin density (LSD) approximation gives generally good results for systems where the bonding involves s and p electrons, but results are less satisfactory for d-bonded systems. Non-local modifications to the LSD approximation have been tested on atomic systems yielding much improved total energies. (Auth.)
Rinkevicius, Zilvinas; Murugan, N Arul; Kongsted, Jacob; Frecuş, Bogdan; Steindal, Arnfinn Hykkerud; Ågren, Hans
2011-10-11
A density functional restricted-unrestricted approach, capable of evaluating hyperfine coupling constants with the inclusion of spin polarization effects in a spin-restricted Kohn-Sham method, has been extended to incorporate environmental effects. This is accomplished by means of a hybrid quantum mechanics/molecular mechanics formalism which allows for a granular representation of the polarization and electrostatic interactions with the classically described medium. By this technique, it is possible to trace the physical origin of hyperfine coupling constants in terms of spin polarization and spin density contributions and disentangle the dependence of these contributions on molecular geometry and solvent environment, something that increases the prospects for optimal design of spin labels for particular applications. A demonstration is given for the nitrogen isotropic hyperfine coupling constant in di-tert-butyl nitroxide solvated in water. The results indicate that the direct spin density contribution is about 5 times smaller than the spin polarization contribution to the nitrogen isotropic hyperfine coupling constant and that the latter contribution is solely responsible for the solvent shift of the constant. The developed approach is found capable of achieving satisfactory accuracy in prediction of the hyperfine coupling constants of solvated di-tert-butyl nitroxide and other similar nitroxides without the inclusion of solvent molecules in the quantum region provided polarizable force fields are used for the description of these molecules.
Incommensurate spin density wave in metallic V2-yO3
International Nuclear Information System (INIS)
Bao, W.; Broholm, C.; Carter, S.A.; Rosenbaum, T.F.; Aeppli, G.; Trevino, S.F.; Metcalf, P.; Honig, J.M.; Spalek, J.
1993-01-01
We show by neutron diffraction that metallic V 2-7 O 3 develops a spin density wave below T N ∼9 K with incommensurate wave vector q∼1.7c * and an ordered moment of 0.15μ B . The weak ordering phenomenon is accompanied by strong, nonresonant spin fluctuations with a velocity c=67(4) meV A. The spin correlations of the metal are very different from those of the insulator and place V 2-y O 3 in a distinct class of Motte-Hubbard systems where the wave vector for magnetic order in the metal is far from a high symmetry commensurate reciprocal lattice point
Proximity effects on the spin density waves in X/Cr(001) multilayers (X = Sn, V, and Mn)
Energy Technology Data Exchange (ETDEWEB)
Amitouche, F. [Laboratoire de Physique et Chimie Quantique, Universite Mouloud Mammeri de Tizi-Ouzou, B.P. No17 RP, 15000 Tizi-Ouzou (Algeria); Bouarab, S., E-mail: bouarab_said@mail.ummto.d [Laboratoire de Physique et Chimie Quantique, Universite Mouloud Mammeri de Tizi-Ouzou, B.P. No17 RP, 15000 Tizi-Ouzou (Algeria); Tazibt, S. [Laboratoire de Physique et Chimie Quantique, Universite Mouloud Mammeri de Tizi-Ouzou, B.P. No17 RP, 15000 Tizi-Ouzou (Algeria); Vega, A. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, Prado de la Magdalena s/n, E-47011 Valladolid (Spain); Demangeat, C. [Institut de Physique, 3 rue de l' Universite 67000 Strasbourg (France)
2011-01-03
We present ab initio density functional calculations of the electronic structure and magnetic properties of X{sub 2}/Cr{sub 36}(001) and X{sub 1}/Cr{sub 37}(001) multilayers, with X = Sn, V and Mn, to investigate the impact of the proximity effects of the X layers on the spin density waves of the Cr slab. We find different magnetic profiles corresponding to the spin density wave and to the layered antiferromagnetic configurations. The nature of the different magnetic solutions is discussed in terms of the different interfacial environments in the proximity of Sn, V or Mn. The magnetic behavior at the interface is discussed in connection with the electronic structure through the density of electronic states projected at the interfacial X and Cr sites. We compare the results with those previously obtained for Fe{sub 3}/X{sub 1}/Cr{sub 37}/X{sub 1}(001) multilayers to analyze the role played by the ferromagnetic iron slab.
Nonlocal kinetic-energy-density functionals
International Nuclear Information System (INIS)
Garcia-Gonzalez, P.; Alvarellos, J.E.; Chacon, E.
1996-01-01
In this paper we present nonlocal kinetic-energy functionals T[n] within the average density approximation (ADA) framework, which do not require any extra input when applied to any electron system and recover the exact kinetic energy and the linear response function of a homogeneous system. In contrast with previous ADA functionals, these present good behavior of the long-range tail of the exact weight function. The averaging procedure for the kinetic functional (averaging the Fermi momentum of the electron gas, instead of averaging the electron density) leads to a functional without numerical difficulties in the calculation of extended systems, and it gives excellent results when applied to atoms and jellium surfaces. copyright 1996 The American Physical Society
Density functional approaches to nuclear dynamics
Nakatsukasa, T.; Ebata, S.; Avogadro, P.; Guo, L.; Inakura, T.; Yoshida, K.
2012-01-01
We present background concepts of the nuclear density functional theory (DFT) and applications of the time-dependent DFT with the Skyrme energy functional for nuclear response functions. Practical methods for numerical applications of the time-dependent Hartree-Fock-Bogoliubov theory (TDHFB) are proposed; finite amplitude method and canonical-basis TDHFB. These approaches are briefly reviewed and some numerical applications are shown to demonstrate their feasibility.
Versatile Density Functionals for Computational Surface Science
DEFF Research Database (Denmark)
Wellendorff, Jess
resampling techniques, thereby systematically avoiding problems with overfitting. The first ever density functional presenting both reliable accuracy and convincing error estimation is generated. The methodology is general enough to be applied to more complex functional forms with higher-dimensional fitting...... and resampling. This is illustrated by searching for meta-GGA type functionals that outperform current meta-GGAs while allowing for error estimation....
Periodic subsystem density-functional theory
Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele
2014-11-01
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn-Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.
Commensurate and incommensurate spin-density waves in heavy electron systems
Directory of Open Access Journals (Sweden)
P. Schlottmann
2016-05-01
Full Text Available The nesting of the Fermi surfaces of an electron and a hole pocket separated by a nesting vector Q and the interaction between electrons gives rise to itinerant antiferromagnetism. The order can gradually be suppressed by mismatching the nesting and a quantum critical point (QCP is obtained as the Néel temperature tends to zero. The transfer of pairs of electrons between the pockets can lead to a superconducting dome above the QCP (if Q is commensurate with the lattice, i.e. equal to G/2. If the vector Q is not commensurate with the lattice there are eight possible phases: commensurate and incommensurate spin and charge density waves and four superconductivity phases, two of them with modulated order parameter of the FFLO type. The renormalization group equations are studied and numerically integrated. A re-entrant SDW phase (either commensurate or incommensurate is obtained as a function of the mismatch of the Fermi surfaces and the magnitude of |Q − G/2|.
Energy vs. density on paths toward exact density functionals
DEFF Research Database (Denmark)
Kepp, Kasper Planeta
2018-01-01
Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a “path”. Here I use the Hohenberg-Kohn theorems and the definition of normality by Burke et al. to define a path toward exactness...... inaccessible. To illustrate this, the systems previously studied by Medvedev et al., the first ionization energies of atoms with Z = 1 to 10, the ionization energy of water, and the bond dissociation energies of five diatomic molecules were investigated using CCSD(T)/aug-cc-pV5Z as benchmark at chemical...... accuracy. Four functionals of distinct designs was used: B3LYP, PBE, M06, and S-VWN. For atomic cations regardless of charge and compactness up to Z = 10, the energy effects of the different ρ are
High-Density Physical Random Number Generator Using Spin Signals in Multidomain Ferromagnetic Layer
Directory of Open Access Journals (Sweden)
Sungwoo Chun
2015-01-01
Full Text Available A high-density random number generator (RNG based on spin signals in a multidomain ferromagnetic layer in a magnetic tunnel junction (MTJ is proposed and fabricated. Unlike conventional spin-based RNGs, the proposed method does not require one to control an applied current, leading to a time delay in the system. RNG demonstrations are performed at room temperature. The randomness of the bit sequences generated by the proposed RNG is verified using the FIPS 140-2 statistical test suite provided by the NIST. The test results validate the effectiveness of the proposed RNGs. Our results suggest that we can obtain high-density, ultrafast RNGs if we can achieve high integration on the chip.
Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin.
Berryman, Victoria E J; Boyd, Russell J; Johnson, Erin R
2015-07-14
Predicting the correct ground-state multiplicity for iron(II) porphyrin, a high-spin quintet, remains a significant challenge for electronic-structure methods, including commonly employed density functionals. An even greater challenge for these methods is correctly predicting favorable binding of O2 to iron(II) porphyrin, due to the open-shell singlet character of the adduct. In this work, the performance of a modest set of contemporary density-functional approximations is assessed and the results interpreted using Bader delocalization indices. It is found that inclusion of greater proportions of Hartree-Fock exchange, in hybrid or range-separated hybrid functionals, has opposing effects; it improves the ability of the functional to identify the ground state but is detrimental to predicting favorable dioxygen binding. Because of the uncomplementary nature of these properties, accurate prediction of both the relative spin-state energies and the O2 binding enthalpy eludes conventional density-functional approximations.
Correlation functions of the spin chains. Algebraic Bethe Ansatz approach
International Nuclear Information System (INIS)
Kitanine, N.
2007-09-01
Spin chains are the basic elements of integrable quantum models. These models have direct applications in condense matter theory, in statistical physics, in quantum optics, in field theory and even in string theory but they are also important because they enable us to solve, in an exact manner, non-perturbative phenomena that otherwise would stay unresolved. The method described in this work is based on the algebraic Bethe Ansatz. It is shown how this method can be used for the computation of null temperature correlation functions of the Heisenberg 1/2 spin chain. The important point of this approach is the solution of the inverse quantum problem given by the XXZ spin chain. This solution as well as a simple formulae for the scalar product of the Bethe states, have enabled us to get the most basic correlation functions under the form of multiple integrals. The formalism of multiple integrals open the way for asymptotic analysis for a few physical quantities like the probability of vacuum formation. It is worth noticing that this formalism can give exact results for two-point functions that are the most important correlation functions for applications. A relationship has been discovered between these multiple integrals and the sum of the form factors. The results have been extended to dynamical correlation functions. (A.C.)
Communication: Embedded fragment stochastic density functional theory
International Nuclear Information System (INIS)
Neuhauser, Daniel; Baer, Roi; Rabani, Eran
2014-01-01
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the scaling and the simplicity of the stochastic DFT but cures the slow convergence that occurs when weakly coupled subsystems are treated. It overcomes the spurious charge fluctuations that impair the applications of the original stochastic DFT approach. We demonstrate the new approach on a fullerene dimer and on clusters of water molecules and show that the density of states and the total energy can be accurately described with a relatively small number of stochastic orbitals
Current density functional theory for optical spectra : A polarization functional
Boeij, P.L. de; Kootstra, F.; Berger, J.A.; Leeuwen, R. van; Snijders, J.G.
2001-01-01
In this paper we present a new approach to calculate optical spectra, which for the first time uses a polarization dependent functional within current density functional theory (CDFT), which was proposed by Vignale and Kohn. This polarization dependent functional includes exchange-correlation (xc)
Density functional theory studies of etoricoxib
Sachdeva, Ritika; Kaur, Prabhjot; Singh, V. P.; Saini, G. S. S.
2016-05-01
Etoricoxib is a COX-2 selective inhibitor drug with molecular formula C18H15ClN2O2S. It is primarily used for the treatment of arthritis(rheumatoid, psoriatic, osteoarthritis), ankylosing spondylitis, gout and chronic low back pain. Theoretical studies of the molecule including geometry optimization and vibrational frequency calculations were carried out with the help of density functional theory calculations using 6-311++ g (d, p) basis set and B3LYP functional.
Chemical hardness and density functional theory
Indian Academy of Sciences (India)
Unknown
(PMH) density functional theory (DFT). 1. The HSAB .... hardness. He and his colleagues had already (1978) published a pioneering paper on the application of DFT to chemical systems. What Parr showed was that for every chemical sys- tem there is a ..... open systems, since the electron affinity requires the adding of one ...
Density Functional Simulation of a Breaking Nanowire
DEFF Research Database (Denmark)
Nakamura, A.; Brandbyge, Mads; Hansen, Lars Bruno
1999-01-01
We study the deformation and breaking of an atomic-sized sodium wire using density functional simulations. The wire deforms through sudden atomic rearrangements and smoother atomic displacements. The conductance of the wire exhibits plateaus at integer values in units of 2e(2)/h corresponding...
Synthesis, characterization and density functional theory ...
African Journals Online (AJOL)
We synthesized a number of aniline derivatives containing acyl groups to compare their barriers of rotation around the N-CO groups. Geometry optimization for all the rotamers have been performed using density functional theory (DFT) at the B3LYP/6-31G** level of theory. For each stationary point we carried out vibrational ...
Chemical hardness and density functional theory
Indian Academy of Sciences (India)
Home; Journals; Journal of Chemical Sciences; Volume 117; Issue 5. Chemical hardness and density functional theory. Ralph G Pearson. Volume 117 Issue 5 September 2005 pp 369-377. Fulltext. Click here to view fulltext PDF. Permanent link: http://www.ias.ac.in/article/fulltext/jcsc/117/05/0369-0377. Keywords. Hardness ...
Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation
Energy Technology Data Exchange (ETDEWEB)
Kühn, Michael [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Weigend, Florian, E-mail: florian.weigend@kit.edu [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany)
2015-01-21
We report the implementation of a two-component variant of time-dependent density functional theory (TDDFT) for hybrid functionals that accounts for spin-orbit effects within the Tamm-Dancoff approximation (TDA) for closed-shell systems. The influence of the admixture of Hartree-Fock exchange on excitation energies is investigated for several atoms and diatomic molecules by comparison to numbers for pure density functionals obtained previously [M. Kühn and F. Weigend, J. Chem. Theory Comput. 9, 5341 (2013)]. It is further related to changes upon switching to the local density approximation or using the full TDDFT formalism instead of TDA. Efficiency is demonstrated for a comparably large system, Ir(ppy){sub 3} (61 atoms, 1501 basis functions, lowest 10 excited states), which is a prototype molecule for organic light-emitting diodes, due to its “spin-forbidden” triplet-singlet transition.
Baryonic and mesonic 3-point functions with open spin indices
Bali, Gunnar S.; Collins, Sara; Gläßle, Benjamin; Heybrock, Simon; Korcyl, Piotr; Löffler, Marius; Rödl, Rudolf; Schäfer, Andreas
2018-03-01
We have implemented a new way of computing three-point correlation functions. It is based on a factorization of the entire correlation function into two parts which are evaluated with open spin-(and to some extent flavor-) indices. This allows us to estimate the two contributions simultaneously for many different initial and final states and momenta, with little computational overhead. We explain this factorization as well as its efficient implementation in a new library which has been written to provide the necessary functionality on modern parallel architectures and on CPUs, including Intel's Xeon Phi series.
Linear scaling of density functional algorithms
International Nuclear Information System (INIS)
Stechel, E.B.; Feibelman, P.J.; Williams, A.R.
1993-01-01
An efficient density functional algorithm (DFA) that scales linearly with system size will revolutionize electronic structure calculations. Density functional calculations are reliable and accurate in determining many condensed matter and molecular ground-state properties. However, because current DFA's, including methods related to that of Car and Parrinello, scale with the cube of the system size, density functional studies are not routinely applied to large systems. Linear scaling is achieved by constructing functions that are both localized and fully occupied, thereby eliminating the need to calculate global eigenfunctions. It is, however, widely believed that exponential localization requires the existence of an energy gap between the occupied and unoccupied states. Despite this, the authors demonstrate that linear scaling can still be achieved for metals. Using a linear scaling algorithm, they have explicitly constructed localized, almost fully occupied orbitals for the quintessential metallic system, jellium. The algorithm is readily generalizable to any system geometry and Hamiltonian. They will discuss the conceptual issues involved, convergence properties and scaling for their new algorithm
Characterization of functional LB films using electron spin resonance spectroscopy
International Nuclear Information System (INIS)
Kuroda, Shin-ichi
1995-01-01
The role of ESR spectroscopy in the characterization of functional LB films is discussed. Unpaired electrons in LB films are associated with isolated radical molecules produced by charge transfer, paramagnetic metallic ions such as Cu 2+ , strongly interacting spins in the mixed valence states in charge-transfer salts, and so on. These spins often manifest the functions of materials. They can also act as microscopic probes in the ESR analysis devoted for the elucidation of characteristic properties of LB films. In structural studies, ESR is of particular importance in the analysis of molecular orientation of LB films. ESR can unambiguously determine the orientation of molecules through g-value anisotropy: different g value, different resonance field. Two types of new control methods of molecular orientation in LB films originated from the ESR analysis: study of in-plane orientation in dye LB films which led to the discovery of flow-orientation effect, and observation of drastic change of orientation of Cu-porphyrin in LB films using the trigger molecule, n-hexatriacontane. In the studies of electronic properties, hyperfine interactions between electron and nuclear spins provide information about molecular orbitals and local structures. Stable isotopes have been successfully applied to the stable radicals in merocyanine LB films to identify hyperfine couplings. In conducting LB films composed of charge-transfer salts, quasi-one-dimensional antiferromagnetism in semiconducting films and spin resonance of conduction electrons in metallic films are observed. Results provide microscopic evidence for the development of columnar structures of constituent molecules. Development of new functional LB films may provide more cases where ESR spectroscopy will clarify the nature of such films. (author)
Teaching Density Functional Theory Through Experiential Learning
Narasimhan, Shobhana
2015-09-01
Today, quantum mechanical density functional theory is often the method of choice for performing accurate calculations on atomic, molecular and condensed matter systems. Here, I share some of my experiences in teaching the necessary basics of solid state physics, as well as the theory and practice of density functional theory, in a number of workshops held in developing countries over the past two decades. I discuss the advantages of supplementing the usual mathematically formal teaching methods, characteristic of graduate courses, with the use of visual imagery and analogies. I also describe a successful experiment we carried out, which resulted in a joint publication co-authored by 67 lecturers and students participating in a summer school.
Density functional theory a practical introduction
Sholl, David
2009-01-01
Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to studen...
Teaching Density Functional Theory Through Experiential Learning
International Nuclear Information System (INIS)
Narasimhan, Shobhana
2015-01-01
Today, quantum mechanical density functional theory is often the method of choice for performing accurate calculations on atomic, molecular and condensed matter systems. Here, I share some of my experiences in teaching the necessary basics of solid state physics, as well as the theory and practice of density functional theory, in a number of workshops held in developing countries over the past two decades. I discuss the advantages of supplementing the usual mathematically formal teaching methods, characteristic of graduate courses, with the use of visual imagery and analogies. I also describe a successful experiment we carried out, which resulted in a joint publication co-authored by 67 lecturers and students participating in a summer school. (paper)
Measuring spin-dependent structure functions at CEBAF
Energy Technology Data Exchange (ETDEWEB)
Schaefer, A. [Universitaet Frankfurt (Germany)
1994-04-01
The author analyses whether CEBAF with a 10 GeV beam could contribute significantly to the understanding of spin-dependent deep-inelastic scattering as well as semi-inclusive reactions. The main advantage of CEBAF is the much better attainable statistics, its great disadvantage its comparably low energy, which limits the accessible x-range to about 0.15 to 0.7. Within these constraints CEBAF could provide (1) high precision data which would be very valuable to understand the Q{sup 2} dependence of the spin-dependent structure functions g{sub 1}(x) and G{sub 2}(x) and (2) the by far most precise determination of the third moments of g{sub 1}(x) and g{sub 2}(x) the latter of which the author argues to be related to a fundamental property of the nucleon.
DEFF Research Database (Denmark)
Vallejo, Federico Calle; Martinez, Jose Ignacio; Rossmeisl, Jan
2011-01-01
Reaction (OER). Spin analyses suggest that the oxidation state of those elements in the active sites should in general be +2. Moreover, our results verify that the adsorption behavior of transition metals is not intrinsic, since it can be severely altered by changes in the local geometry of the active site......) at the cathode. In this contribution, on the basis of Density Functional Theory (DFT) calculations, we show that graphitic materials with active sites composed of 4 nitrogen atoms and transition metal atoms belonging to groups 7 to 9 in the periodic table are active towards ORR, and also towards Oxygen Evolution...
Non-local ground-state functional for quantum spin chains with translational broken symmetry
International Nuclear Information System (INIS)
Libero, Valter L.; Penteado, Poliana H.; Veiga, Rodrigo S.
2011-01-01
Full text. Thanks to the development and use of new materials with special doping, it becomes relevant the study of Heisenberg spin-chains with broken translational symmetry, induced for instance by finite-size effects, bond defects or by impurity spin in the chain. The exact numerical results demands huge computational efforts, due to the size of the Hilbert space involved and the lack of symmetry to exploit. Density Functional Theory (DFT) has been considered a simple alternative to obtain ground-state properties for such systems. Usually, DFT starts with a uniform system to build the correlation energy and after implement a local approximation to construct local functionals. Based on our prove of the Hohenberg-Kohn theorem for Heisenberg models, and in order to describe more realistic models, we have recently developed a non-local exchange functional for the ground-state energy of quantum-spin chains. A alternating-bond chain is used to obtain the correlation energy and a local unit-cell approximation - LUCA, is defined in the context of DFT. The alternating chain is a good starting point to construct functionals since it is intrinsically non-homogeneous, therefore instead of the usual local approximation (like LDA for electronic systems) we need to introduce an approximation based upon a unit cell concept, that renders a non-local functional in the bond exchange interaction. The agreement with exact numerical data (obtained only for small chains, although the functional can be applied for chains with arbitrary size) is significantly better than in our previous local formulation, even for chains with several ferromagnetic or antiferromagnetic bond defects. These results encourage us to extend the concept of LUCA for chains with alternating-spin magnitudes. We also have constructed a non-local functional based on an alternating-spin chain, instead of a local alternating-bond, using spin-wave-theory. Because of its non-local nature, this functional is expected to
Local Approximation of the Correlation Energy Functional in the Density Matrix Functional Theory
Yasuda, Koji
2002-02-01
A local approximation formula of the correlation energy functional Ec in terms of the first-order reduced density matrix (1-RDM) is presented. With the contracted Schrödinger equation the principal dependence of Ec on the natural occupation numbers ni is identified. Using the effective mass theory, Ec is expressed as a functional of the local density and the local variable, J = Σi(ni(1-ni)) \\|ϕi\\|2, where ϕi are the natural spin orbitals. This local approximation satisfies the homogeneous coordinate scaling relation, gives the exact result for a one-electron system, and is almost free from the exchange energy error. It reproduced about 90% of the correlation energies of atoms and molecules.
Ground-state properties of third-row elements with nonlocal density functionals
International Nuclear Information System (INIS)
Bagno, P.; Jepsen, O.; Gunnarsson, O.
1989-01-01
The cohesive energy, the lattice parameter, and the bulk modulus of third-row elements are calculated using the Langreth-Mehl-Hu (LMH), the Perdew-Wang (PW), and the gradient expansion functionals. The PW functional is found to give somewhat better results than the LMH functional and both are found to typically remove half the errors in the local-spin-density (LSD) approximation, while the gradient expansion gives worse results than the local-density approximation. For Fe both the LMH and PW functionals correctly predict a ferromagnetic bcc ground state, while the LSD approximation and the gradient expansion predict a nonmagnetic fcc ground state
Hoyer, Chad E; Gagliardi, Laura; Truhlar, Donald G
2015-11-05
Time-dependent Kohn-Sham density functional theory (TD-KS-DFT) is useful for calculating electronic excitation spectra of large systems, but the low-energy spectra are often complicated by artificially lowered higher-energy states. This affects even the lowest energy excited states. Here, by calculating the lowest energy spin-conserving excited state for atoms from H to K and for formaldehyde, we show that this problem does not occur in multiconfiguration pair-density functional theory (MC-PDFT). We use the tPBE on-top density functional, which is a translation of the PBE exchange-correlation functional. We compare to a robust multireference method, namely, complete active space second-order perturbation theory (CASPT2), and to TD-KS-DFT with two popular exchange-correlation functionals, PBE and PBE0. We find for atoms that the mean unsigned error (MUE) of MC-PDFT with the tPBE functional improves from 0.42 to 0.40 eV with a double set of diffuse functions, whereas the MUEs for PBE and PBE0 drastically increase from 0.74 to 2.49 eV and from 0.45 to 1.47 eV, respectively.
Extended screened exchange functional derived from transcorrelated density functional theory.
Umezawa, Naoto
2017-09-14
We propose a new formulation of the correlation energy functional derived from the transcorrelated method in use in density functional theory (TC-DFT). An effective Hamiltonian, H TC , is introduced by a similarity transformation of a many-body Hamiltonian, H, with respect to a complex function F: H TC =1FHF. It is proved that an expectation value of H TC for a normalized single Slater determinant, D n , corresponds to the total energy: E[n] = ⟨Ψ n |H|Ψ n ⟩/⟨Ψ n |Ψ n ⟩ = ⟨D n |H TC |D n ⟩ under the two assumptions: (1) The electron density nr associated with a trial wave function Ψ n = D n F is v-representable and (2) Ψ n and D n give rise to the same electron density nr. This formulation, therefore, provides an alternative expression of the total energy that is useful for the development of novel correlation energy functionals. By substituting a specific function for F, we successfully derived a model correlation energy functional, which resembles the functional form of the screened exchange method. The proposed functional, named the extended screened exchange (ESX) functional, is described within two-body integrals and is parametrized for a numerically exact correlation energy of the homogeneous electron gas. The ESX functional does not contain any ingredients of (semi-)local functionals and thus is totally free from self-interactions. The computational cost for solving the self-consistent-field equation is comparable to that of the Hartree-Fock method. We apply the ESX functional to electronic structure calculations for a solid silicon, H - ion, and small atoms. The results demonstrate that the TC-DFT formulation is promising for the systematic improvement of the correlation energy functional.
Precision measurement of the neutron spin dependent structure functions
International Nuclear Information System (INIS)
Kolomensky, Y.G.
1997-02-01
In experiment E154 at the Stanford Linear Accelerator Center the spin dependent structure function g 1 n (x, Q 2 ) of the neutron was measured by scattering longitudinally polarized 48.3 GeV electrons off a longitudinally polarized 3 He target. The high beam energy allowed the author to extend the kinematic coverage compared to the previous SLAC experiments to 0.014 ≤ x ≤ 0.7 with an average Q 2 of 5 GeV 2 . The author reports the integral of the spin dependent structure function in the measured range to be ∫ 0.014 0.7 dx g 1 n (x, 5 GeV 2 ) = -0.036 ± 0.004(stat.) ± 0.005(syst.). The author observes relatively large values of g 1 n at low x that call into question the reliability of data extrapolation to x → 0. Such divergent behavior disagrees with predictions of the conventional Regge theory, but is qualitatively explained by perturbative QCD. The author performs a Next-to-Leading Order perturbative QCD analysis of the world data on the nucleon spin dependent structure functions g 1 p and g 1 n paying careful attention to the experimental and theoretical uncertainties. Using the parameterizations of the helicity-dependent parton distributions obtained in the analysis, the author evolves the data to Q 2 = 5 GeV 2 , determines the first moments of the polarized structure functions of the proton and neutron, and finds agreement with the Bjorken sum rule
Precision measurement of the neutron spin dependent structure functions
Energy Technology Data Exchange (ETDEWEB)
Kolomensky, Y.G.
1997-02-01
In experiment E154 at the Stanford Linear Accelerator Center the spin dependent structure function g{sub 1}{sup n} (x, Q{sup 2}) of the neutron was measured by scattering longitudinally polarized 48.3 GeV electrons off a longitudinally polarized {sup 3}He target. The high beam energy allowed the author to extend the kinematic coverage compared to the previous SLAC experiments to 0.014 {le} x {le} 0.7 with an average Q{sup 2} of 5 GeV{sup 2}. The author reports the integral of the spin dependent structure function in the measured range to be {integral}{sub 0.014}{sup 0.7} dx g{sub 1}{sup n}(x, 5 GeV{sup 2}) = {minus}0.036 {+-} 0.004(stat.) {+-} 0.005(syst.). The author observes relatively large values of g{sub 1}{sup n} at low x that call into question the reliability of data extrapolation to x {r_arrow} 0. Such divergent behavior disagrees with predictions of the conventional Regge theory, but is qualitatively explained by perturbative QCD. The author performs a Next-to-Leading Order perturbative QCD analysis of the world data on the nucleon spin dependent structure functions g{sub 1}{sup p} and g{sub 1}{sup n} paying careful attention to the experimental and theoretical uncertainties. Using the parameterizations of the helicity-dependent parton distributions obtained in the analysis, the author evolves the data to Q{sup 2} = 5 GeV{sup 2}, determines the first moments of the polarized structure functions of the proton and neutron, and finds agreement with the Bjorken sum rule.
Constant curvature algebras and higher spin action generating functions
International Nuclear Information System (INIS)
Hallowell, K.; Waldron, A.
2005-01-01
The algebra of differential geometry operations on symmetric tensors over constant curvature manifolds forms a novel deformation of the sl(2,R)-bar R 2 Lie algebra. We present a simple calculus for calculations in its universal enveloping algebra. As an application, we derive generating functions for the actions and gauge invariances of massive, partially massless and massless (for both Bose and Fermi statistics) higher spins on constant curvature backgrounds. These are formulated in terms of a minimal set of covariant, unconstrained, fields rather than towers of auxiliary fields. Partially massless gauge transformations are shown to arise as degeneracies of the flat, massless gauge transformation in one dimension higher. Moreover, our results and calculus offer a considerable simplification over existing techniques for handling higher spins. In particular, we show how theories of arbitrary spin in dimension d can be rewritten in terms of a single scalar field in dimension 2d where the d additional dimensions correspond to coordinate differentials. We also develop an analogous framework for spinor-tensor fields in terms of the corresponding superalgebra
Spin Density Matrix Elements in exclusive production of ω mesons at Hermes
Directory of Open Access Journals (Sweden)
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.
Density Functional Theory An Advanced Course
Dreizler, Reiner M
2011-01-01
Density Functional Theory (DFT) has firmly established itself as the workhorse for the atomic-level simulation of condensed matter phases, pure or composite materials and quantum chemical systems. The present book is a rigorous and detailed introduction to the foundations up to and including such advanced topics as orbital-dependent functionals and both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, this text concentrates on the self-contained presentation of the basics of the most widely used DFT variants. This implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating strengths and weaknesses of a particular approach or functional. DFT for superconducting or nuclear and hadronic systems are not addressed in this work. The structure and material contain...
Poyli, M. Ameen; Hrtoň, M.; Nechaev, I. A.; Nikitin, A. Y.; Echenique, P. M.; Silkin, V. M.; Aizpurua, J.; Esteban, R.
2018-03-01
Thin topological insulator (TI) films support optical and acoustic plasmonic modes characterized by effective net charge or net spin density, respectively. We combine many-body and electromagnetic calculations to study how these modes can be selectively excited at films and nanodisks at infrared and THz frequencies. We first discuss the excitation of propagating plasmons in a thin film by a point dipolar source. We emphasize how changing the distance between the dipolar source and the film allows us to control the relative strength of the acoustic and optical plasmons and thus to excite net-spin or net-charge waves on demand. The acoustic and optical modes in a nanodisk structure can be efficiently tuned by changing the size of the disk or by applying electrostatic gating. Furthermore, these modes can be confined to regions of dimensions much smaller than the wavelength. The control of the excitation of acoustic and optical modes indicates that thin topological insulators are a promising system to manipulate the spin and charge properties of the plasmonic response, with potential applications in fast, compact, and electrically-controlled spintronic devices.
Covariant density functional theory for nuclear matter
International Nuclear Information System (INIS)
Badarch, U.
2007-01-01
The present thesis is organized as follows. In Chapter 2 we study the Nucleon-Nucleon (NN) interaction in Dirac-Brueckner (DB) approach. We start by considering the NN interaction in free-space in terms of the Bethe-Salpeter (BS) equation to the meson exchange potential model. Then we present the DB approach for nuclear matter by extending the BS equation for the in-medium NN interaction. From the solution of the three-dimensional in-medium BS equation, we derive the DB self-energies and total binding energy which are the main results of the DB approach, which we later incorporate in the field theoretical calculation of the nuclear equation of state. In Chapter 3, we introduce the basic concepts of density functional theory in the context of Quantum Hadrodynamics (QHD-I). We reach the main point of this work in Chapter 4 where we introduce the DDRH approach. In the DDRH theory, the medium dependence of the meson-nucleon vertices is expressed as functionals of the baryon field operators. Because of the complexities of the operator-valued functionals we decide to use the mean-field approximation. In Chapter 5, we contrast microscopic and phenomenological approaches to extracting density dependent meson-baryon vertices. Chapter 6 gives the results of our studies of the EOS of infinite nuclear matter in detail. Using formulas derived in Chapters 4 and 5 we calculate the properties of symmetric and asymmetric nuclear matter and pure neutron matter. (orig.)
Covariant density functional theory for nuclear matter
Energy Technology Data Exchange (ETDEWEB)
Badarch, U.
2007-07-01
The present thesis is organized as follows. In Chapter 2 we study the Nucleon-Nucleon (NN) interaction in Dirac-Brueckner (DB) approach. We start by considering the NN interaction in free-space in terms of the Bethe-Salpeter (BS) equation to the meson exchange potential model. Then we present the DB approach for nuclear matter by extending the BS equation for the in-medium NN interaction. From the solution of the three-dimensional in-medium BS equation, we derive the DB self-energies and total binding energy which are the main results of the DB approach, which we later incorporate in the field theoretical calculation of the nuclear equation of state. In Chapter 3, we introduce the basic concepts of density functional theory in the context of Quantum Hadrodynamics (QHD-I). We reach the main point of this work in Chapter 4 where we introduce the DDRH approach. In the DDRH theory, the medium dependence of the meson-nucleon vertices is expressed as functionals of the baryon field operators. Because of the complexities of the operator-valued functionals we decide to use the mean-field approximation. In Chapter 5, we contrast microscopic and phenomenological approaches to extracting density dependent meson-baryon vertices. Chapter 6 gives the results of our studies of the EOS of infinite nuclear matter in detail. Using formulas derived in Chapters 4 and 5 we calculate the properties of symmetric and asymmetric nuclear matter and pure neutron matter. (orig.)
Modulation Based on Probability Density Functions
Williams, Glenn L.
2009-01-01
A proposed method of modulating a sinusoidal carrier signal to convey digital information involves the use of histograms representing probability density functions (PDFs) that characterize samples of the signal waveform. The method is based partly on the observation that when a waveform is sampled (whether by analog or digital means) over a time interval at least as long as one half cycle of the waveform, the samples can be sorted by frequency of occurrence, thereby constructing a histogram representing a PDF of the waveform during that time interval.
Density functional and neural network analysis
DEFF Research Database (Denmark)
Jalkanen, K. J.; Suhai, S.; Bohr, Henrik
1997-01-01
Density functional theory (DFT) calculations have been carried out for hydrated L-alanine, L-alanyl-L-alanine and N-acetyl L-alanine N'-methylamide and examined with respect to the effect of water on the structure, the vibrational frequencies, vibrational absorption (VA) and vibrational circular...... dichroism (VCD) intensities. The large changes due to hydration on the structures, relative stability of conformers, and in the VA and VCD spectra observed experimentally are reproduced by the DFT calculations. Furthermore a neural network was constructed for reproducing the inverse scattering data (infer...
International Nuclear Information System (INIS)
Sarmento, E.F.
1980-01-01
Results are found for the correlation dynamic functions (or the correspondent green functions) between any combination including pairs of electronic anel nuclear spin operators in an antiferromagnet semi-infinite media., at low temperature T N . These correlation functions, are used to investigate, at the same time, the properties of surface spin waves in volume and surface. The dispersion relatons of nuclear and electronic spin waves coupled modes, in surface are found, resolving a system of linearized equatons of spin operators a system of linearized equations of spin operators. (author) [pt
Charge and spin density in s-stable rare earth intermetallic compounds
International Nuclear Information System (INIS)
Graaf, H. de.
1982-01-01
This thesis deals with a study of the electronic structure of rare earth intermetallic compounds, in particular the electronic charge and spin density distribution. These are closely related to the properties of the rare earth ions, which carry the partly filled 4f shell. In chapter 1 a survey of the theory of hyperfine interaction as far as it has a bearing on the Moessbauer effect of 155 Gd and 151 Eu is given. Also some details of the Moessbauer spectra, which have practical importance are discussed. In chapter 2 the experimental set-up is described. Special attention is paid to the gamma radiation source and gamma detection requirements. In chapter 3 the author introduces the theoretical framework which will be used to interpret the measurements. In chapter 4 the results of the 155 Gd Moessbauer measurements are presented. Also it is discussed how the result can be understood in terms of the charge and spin density in rare earth intermetallic compounds. In order to lend support to the picture emerging from the previous chapter, in chapter 5 the conduction electron band structure of some representative Gd intermetallics is computed with an approximate semi-empirical LCAO method. The results are compared with those from chapter 4. Finally, in chapter 6, the 151 Eu resonance is used to investigate the temperature dependence of the hyperfine field and line width in the Eu intermetallic compounds Eu 2 Mg 17 and EuMg 5 . (Auth.)
Quantum Monte Carlo studies of a metallic spin-density wave transition
Energy Technology Data Exchange (ETDEWEB)
Gerlach, Max Henner
2017-01-20
Plenty experimental evidence indicates that quantum critical phenomena give rise to much of the rich physics observed in strongly correlated itinerant electron systems such as the high temperature superconductors. A quantum critical point of particular interest is found at the zero-temperature onset of spin-density wave order in two-dimensional metals. The appropriate low-energy theory poses an exceptionally hard problem to analytic theory, therefore the unbiased and controlled numerical approach pursued in this thesis provides important contributions on the road to comprehensive understanding. After discussing the phenomenology of quantum criticality, a sign-problem-free determinantal quantum Monte Carlo approach is introduced and an extensive toolbox of numerical methods is described in a self-contained way. By the means of large-scale computer simulations we have solved a lattice realization of the universal effective theory of interest. The finite-temperature phase diagram, showing both a quasi-long-range spin-density wave ordered phase and a d-wave superconducting dome, is discussed in its entirety. Close to the quantum phase transition we find evidence for unusual scaling of the order parameter correlations and for non-Fermi liquid behavior at isolated hot spots on the Fermi surface.
Screening in orbital-density-dependent functionals.
Colonna, Nicola; Nguyen, Ngoc Linh; Ferretti, Andrea; Marzari, Nicola
2018-03-01
Electronic-structure functionals that include screening effects, such as Hubbard or Koopmans' functionals, require to describe the response of a system to the fractional addition or removal of an electron from an orbital or a manifold. Here, we present a general method to incorporate screening based on linear-response theory, and we apply it to the case of the orbital-by-orbital screening of Koopmans' functionals. We illustrate the importance of such generalization when dealing with challenging systems containing orbitals with very different chemical character, also highlighting the simple dependence of the screening on the localization of the orbitals. We choose a set of 46 transition-metal complexes for which experimental data and accurate many-body perturbation theory calculations are available. When compared to experiment, results for ionization potentials show a very good performance with a mean absolute error of $~0.2$ eV, comparable to the most accurate many-body perturbation theory approaches. These results reiterate the role of Koopmans' compliant functionals as simple and accurate quasiparticle approximations to the exact spectral functional, bypassing diagrammatic expansions and relying only on the physics of the local density or generalized-gradient approximation.
A sum rule for the spin-dependent structure function b1(x) for spin-one hadrons
International Nuclear Information System (INIS)
Close, F.E.
1990-05-01
We show that the spin-dependent structure function of spin-one hadrons, b 1 (x), is related to the electric quadrupole moment of the target and obtain ∫ dx b 1 (x) = lim t→0 - 5/3 t/4M 2 F q (t) = 0 for isoscalar targets if the sea of quarks and antiquarks is unpolarised. We show how this sum rule is modified in the presence of a polarised sea. (author)
Density functional theory and an experimentally-designed energy functional of electron density.
Miranda, David A; Bueno, Paulo R
2016-09-21
We herein demonstrate that capacitance spectroscopy (CS) experimentally allows access to the energy associated with the quantum mechanical ground state of many-electron systems. Priorly, electrochemical capacitance, C [small mu, Greek, macron] [ρ], was previously understood from conceptual and computational density functional theory (DFT) calculations. Thus, we herein propose a quantum mechanical experiment-based variational method for electron charging processes based on an experimentally-designed functional of the ground state electron density. In this methodology, the electron state density, ρ, and an energy functional of the electron density, E [small mu, Greek, macron] [ρ], can be obtained from CS data. CS allows the derivative of the electrochemical potential with respect to the electron density, (δ[small mu, Greek, macron][ρ]/δρ), to be obtained as a unique functional of the energetically minimised system, i.e., β/C [small mu, Greek, macron] [ρ], where β is a constant (associated with the size of the system) and C [small mu, Greek, macron] [ρ] is an experimentally observable quantity. Thus the ground state energy (at a given fixed external potential) can be obtained simply as E [small mu, Greek, macron] [ρ], from the experimental measurement of C [small mu, Greek, macron] [ρ]. An experimental data-set was interpreted to demonstrate the potential of this quantum mechanical experiment-based variational principle.
Time-dependent quantum fluid density functional theory of hydrogen ...
Indian Academy of Sciences (India)
dependent density; density functional theory; quantum fluid dynamics. ... (HHG) is also examined. The present approach goes beyond the linear response formalism and, in principle, calculates the TD electron density to all orders of change.
Energy Technology Data Exchange (ETDEWEB)
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.
Chemistry by Way of Density Functional Theory
Bauschlicher, Charles W., Jr.; Ricca, Alessandra; Partridge, Harry; Langohff, Stephen R.; Arnold, James O. (Technical Monitor)
1996-01-01
In this work we demonstrate that density functional theory (DFT) methods make an important contribution to understanding chemical systems and are an important additional method for the computational chemist. We report calibration calculations obtained with different functionals for the 55 G2 molecules to justify our selection of the B3LYP functional. We show that accurate geometries and vibrational frequencies obtained at the B3LYP level can be combined with traditional methods to simplify the calculation of accurate heats of formation. We illustrate the application of the B3LYP approach to a variety of chemical problems from the vibrational frequencies of polycyclic aromatic hydrocarbons to transition metal systems. We show that the B3LYP method typically performs better than the MP2 method at a significantly lower computational cost. Thus the B3LYP method allows us to extend our studies to much larger systems while maintaining a high degree of accuracy. We show that for transition metal systems, the B3LYP bond energies are typically of sufficient accuracy that they can be used to explain experimental trends and even differentiate between different experimental values. We show that for boron clusters the B3LYP energetics are not as good as for many of the other systems presented, but even in this case the B3LYP approach is able to help understand the experimental trends.
A Determination of the Neutron Spin Structure Function
Energy Technology Data Exchange (ETDEWEB)
Hughes, Emlyn W
2003-08-18
The authors report the results of the experiment E142 which measured the spin dependent structure function of the neutron, g{sub 1}{sup n}(x, Q{sup 2}). The experiment was carried out at the Stanford Linear Accelerator Center by measuring an asymmetry in the deep inelastic scattering of polarized electrons from a polarized {sup 3}He target, at electron energies from 19 to 26 GeV. The structure function was determined over the kinematic range 0.03 < BJorken x < 0.6 and 1.0 < Q{sup 2} < 5.5 (GeV/c){sup 2}. An evaluation of the integral {integral}{sub 0}{sup 1} g{sub 1}{sup n}(x,Q{sup 2})dx at fixed Q{sup 2} = 2 (GeV/c){sup 2} yields the final result {Lambda}{sub 1}{sup n} = -0.032 {+-} 0.006 (stat.) {+-} 0.009 (syst.). This result, when combined with the integral of the proton spin structure function measured in other experiments, confirms the fundamental Bjorken sum rule with O({alpha}{sub s}{sup 3}) corrections to within one standard deviation. This is a major success for perturbative Quantum Chromodynamics. Some ancillary results include the findings that the Ellis-Jaffe sum rule for the neutron is violated at the 2 {sigma} level, and that the total contribution of the quarks to the helicity of the nucleon is 0.36 {+-} 0.10. The strange sea polarization is estimated to be small and negative, {Delta}s = -0.07 {+-} 0.04.
Itinerant Double-Q Spin-Density Wave in Iron Arsenide Superconductors
Osborn, Raymond; Allred, Jared; Chmaissem, Omar; Rosenkranz, Stephan; Brown, Dennis; Taddei, Keith; Krogstad, Matthew; Bugaris, Daniel; Chung, Duck-Young; Claus, Helmut; Lapidus, Saul; Kanatzidis, Mercouri; Kang, Jian; Fernandes, Rafael; Eremin, Ilya
The recent observation of a tetragonal magnetic (C4) phase in hole-doped iron arsenide superconductors has provided evidence of a magnetic origin for the electronic nematicity in the C2 phase of these compounds. Now, Mössbauer data shows that the new phase also establishes the itinerant character of the antiferromagnetism of these materials and the primary role played by magnetic over orbital degrees of freedom. Neutron diffraction had shown that the magnetic order in the C4 phase was compatible with a double-Q structure arising from a collinear spin-density wave along both the X and Y directions simultaneously. The coherent superposition of the two modulations produces a non-uniform magnetic structure, in which the spin amplitudes vanish on half of the sites and double on the others, a uniquely itinerant effect that is incompatible with local moment magnetism. Mössbauer spectra in the C4 phase confirm this double-Q structure, with 50% of the spectral weight in a zero-moment peak and 50% with double the magnetic splitting seen in the C2 phase. Supported by the US DOE Office of Science, Materials and Engineering Division.
Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory.
Sharma, S; Gross, E K U; Sanna, A; Dewhurst, J K
2018-03-13
Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: E xc [ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: E xc [ρ,∇ × m]. The exchange-correlation magnetic field, B xc , then becomes source-free. We study this variation of the theory by uniquely removing the source term from local and generalized gradient approximations to the functional. By doing so, the total Kohn-Sham moments are improved for a wide range of materials for both functionals. Significantly, the moments for the pnictides are now in good agreement with experiment. This source-free method is simple to implement in all existing density functional theory codes.
Building a Universal Nuclear Energy Density Functional
Energy Technology Data Exchange (ETDEWEB)
Carlson, Joe A. [Michigan State Univ., East Lansing, MI (United States); Furnstahl, Dick; Horoi, Mihai; Lust, Rusty; Nazaewicc, Witek; Ng, Esmond; Thompson, Ian; Vary, James
2012-12-30
During the period of Dec. 1 2006 – Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei, based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: First, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties; Second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data; Third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory.
International Nuclear Information System (INIS)
Wang Qin; Chen Hong; Zheng Hang
2007-01-01
The effects of DM interaction on the density-of-states, the dimerization and the phase diagram in the antiferromagnetic Heisenberg chain coupled with quantum phonons have been studied by a nonadiabatic analytical approach. The results show that the effect of the DM interaction is to increase the staggered antisymmetric spin exchange interaction order but to decrease the spin dimerization and their competitions result in the lattice dimerization ordering parameter to increase for large staggered DM interaction parameter β and decrease for small β. A crossover of β exists in which the dimerization ordering parameter changes non-monotonously. As the DM interaction parameter D increases, depending on the appropriate values of spin-phonon coupling, phonon frequency and β, the system undergoes phase transition from spin gapless state to gapped state or reversely and can even reenter between the two states. The relation between the phonon-staggered ordering parameter, the spin-dimer order parameter and the staggered DM interaction order parameter gives clearly their contributing weights to the lattice dimerization
Kumar, Manoranjan
2016-02-03
An efficient density matrix renormalization group (DMRG) algorithm is presented and applied to Y junctions, systems with three arms of n sites that meet at a central site. The accuracy is comparable to DMRG of chains. As in chains, new sites are always bonded to the most recently added sites and the superblock Hamiltonian contains only new or once renormalized operators. Junctions of up to N=3n+1≈500 sites are studied with antiferromagnetic (AF) Heisenberg exchange J between nearest-neighbor spins S or electron transfer t between nearest neighbors in half-filled Hubbard models. Exchange or electron transfer is exclusively between sites in two sublattices with NA≠NB. The ground state (GS) and spin densities ρr=⟨Szr⟩ at site r are quite different for junctions with S=1/2, 1, 3/2, and 2. The GS has finite total spin SG=2S(S) for even (odd) N and for MG=SG in the SG spin manifold, ρr>0(<0) at sites of the larger (smaller) sublattice. S=1/2 junctions have delocalized states and decreasing spin densities with increasing N. S=1 junctions have four localized Sz=1/2 states at the end of each arm and centered on the junction, consistent with localized states in S=1 chains with finite Haldane gap. The GS of S=3/2 or 2 junctions of up to 500 spins is a spin density wave with increased amplitude at the ends of arms or near the junction. Quantum fluctuations completely suppress AF order in S=1/2 or 1 junctions, as well as in half-filled Hubbard junctions, but reduce rather than suppress AF order in S=3/2 or 2 junctions.
Local-scaling density-functional method: Intraorbit and interorbit density optimizations
International Nuclear Information System (INIS)
Koga, T.; Yamamoto, Y.; Ludena, E.V.
1991-01-01
The recently proposed local-scaling density-functional theory provides us with a practical method for the direct variational determination of the electron density function ρ(r). The structure of ''orbits,'' which ensures the one-to-one correspondence between the electron density ρ(r) and the N-electron wave function Ψ({r k }), is studied in detail. For the realization of the local-scaling density-functional calculations, procedures for intraorbit and interorbit optimizations of the electron density function are proposed. These procedures are numerically illustrated for the helium atom in its ground state at the beyond-Hartree-Fock level
Spin Hall effect and spin swapping in diffusive superconductors
Espedal, Camilla; Lange, Peter; Sadjina, Severin; Mal'shukov, A. G.; Brataas, Arne
2017-02-01
We consider the spin-orbit-induced spin Hall effect and spin swapping in diffusive superconductors. By employing the nonequilibrium Keldysh Green's function technique in the quasiclassical approximation, we derive coupled transport equations for the spectral spin and particle distributions and for the energy density in the elastic scattering regime. We compute four contributions to the spin Hall conductivity, namely, skew scattering, side jump, anomalous velocity, and the Yafet contribution. The reduced density of states in the superconductor causes a renormalization of the spin Hall angle. We demonstrate that all four of these contributions to the spin Hall conductivity are renormalized in the same way in the superconducting state. In its simplest manifestation, spin swapping transforms a primary spin current into a secondary spin current with swapped current and polarization directions. We find that the spin-swapping coefficient is not explicitly but only implicitly affected by the superconducting gap through the renormalized diffusion coefficients. We discuss experimental consequences for measurements of the (inverse) spin Hall effect and spin swapping in four-terminal geometries. In our geometry, below the superconducting transition temperature, the spin-swapping signal is increased an order of magnitude while changes in the (inverse) spin Hall signal are moderate.
Dresselhaus, Thomas; Neugebauer, Johannes; Knecht, Stefan; Keller, Sebastian; Ma, Yingjin; Reiher, Markus
2015-01-28
We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedding scheme is used with a freeze-and-thaw strategy for a self-consistent polarization of the orbital-optimized wavefunction and the environmental densities with respect to each other.
Chen, Zehua; Zhang, Du; Jin, Ye; Yang, Yang; Su, Neil Qiang; Yang, Weitao
2017-09-21
To describe static correlation, we develop a new approach to density functional theory (DFT), which uses a generalized auxiliary system that is of a different symmetry, such as particle number or spin, from that of the physical system. The total energy of the physical system consists of two parts: the energy of the auxiliary system, which is determined with a chosen density functional approximation (DFA), and the excitation energy from an approximate linear response theory that restores the symmetry to that of the physical system, thus rigorously leading to a multideterminant description of the physical system. The electron density of the physical system is different from that of the auxiliary system and is uniquely determined from the functional derivative of the total energy with respect to the external potential. Our energy functional is thus an implicit functional of the physical system density, but an explicit functional of the auxiliary system density. We show that the total energy minimum and stationary states, describing the ground and excited states of the physical system, can be obtained by a self-consistent optimization with respect to the explicit variable, the generalized Kohn-Sham noninteracting density matrix. We have developed the generalized optimized effective potential method for the self-consistent optimization. Among options of the auxiliary system and the associated linear response theory, reformulated versions of the particle-particle random phase approximation (pp-RPA) and the spin-flip time-dependent density functional theory (SF-TDDFT) are selected for illustration of principle. Numerical results show that our multireference DFT successfully describes static correlation in bond dissociation and double bond rotation.
Energy Technology Data Exchange (ETDEWEB)
Ostovari, Fatemeh [Department of Physics, Tarbiat Modares University, P.O. Box 14115-335, Tehran 1411713116 (Iran, Islamic Republic of); Moravvej-Farshi, Mohammad Kazem, E-mail: Farshi-k@modares.ac.ir [Department of Physics, Tarbiat Modares University, P.O. Box 14115-335, Tehran 1411713116 (Iran, Islamic Republic of); Faculty of Electrical and Computer Engineering, Advanced Devices Simulation Lab (ADSL), Tarbiat Modares University, P.O. Box 14115-194, Tehran 1411713116 (Iran, Islamic Republic of)
2014-08-18
We show an armchair graphene nanoribbon channel connected between asymmetric ferromagnetic source-drain structure—i.e., p-type Co/Au/graphene source and n-type Co/Cu/graphene drain—can operate as dual function spin-photodetector, under zero external biases at room temperature. It can function as an optical spin-valve with magnetoresistance of greater than 60% and responsivity as high as 25.12 A/mW, when irradiated by an un-polarized light of energy ∼3.03 eV. Under a circularly polarized illumination, this optical spin-valve can also operate as a light helicity detector. The calculated magnetoresistances for right and left circularly polarized lights are both greater than 60%.
Investigation of iron spin crossover pressure in Fe-bearing MgO using hybrid functional
Cheng, Ya; Wang, Xianlong; Zhang, Jie; Yang, Kaishuai; Zhang, Chuanguo; Zeng, Zhi; Lin, Haiqin
2018-04-01
Pressure-induced spin crossover behaviors of Fe-bearing MgO were widely investigated by using an LDA + U functional for describing the strongly correlated Fe–O bonding. Moreover, the simulated spin crossover pressures depend on the applied U values, which are sensitive to environments and parameters. In this work, the spin crossover pressures of (Mg1‑x ,Fe x )O are investigated by using the hybrid functional with a uniform parameter. Our results indicate that the spin crossover pressures increase with increasing iron concentration. For example, the spin crossover pressure of (Mg0.03125,Fe0.96875)O and FeO was 56 GPa and 127 GPa, respectively. The calculated crossover pressures agreed well with the experimental observations. Therefore, the hybrid functional should be an effective method for describing the pressure-induced spin crossover behaviors in transition metal oxides.
Singh, Dheeraj Kumar; Majumdar, Pinaki
2017-12-01
We investigate the impurity-scattering-induced quasiparticle interference in the (π ,0 ) spin-density wave phase of the iron pnictides. We use a five-orbital tight-binding model and our mean-field theory in the clean limit captures key features of the Fermi surface observed in angle-resolved photoemission. We use a t -matrix formalism to incorporate the effect of doping-induced impurities on this state. The impurities lead to a spatial modulation of the local density of states about the impurity site, with a periodicity of ˜8 aFe -Fe along the antiferromagnetic direction. The associated momentum space quasiparticle interference pattern is anisotropic, with major peaks located at ˜(±π /4 ,0 ) , consistent with spectroscopic imaging scanning tunneling microscopy. We trace the origin of this pattern to an elliptical contour of constant energy around momentum (0,0), with major axis oriented along the (0,1) direction, in the mean-field electronic structure.
Yan, YiJing
2014-02-07
This work establishes a strongly correlated system-and-bath dynamics theory, the many-dissipaton density operators formalism. It puts forward a quasi-particle picture for environmental influences. This picture unifies the physical descriptions and algebraic treatments on three distinct classes of quantum environments, electron bath, phonon bath, and two-level spin or exciton bath, as their participating in quantum dissipation processes. Dynamical variables for theoretical description are no longer just the reduced density matrix for system, but remarkably also those for quasi-particles of bath. The present theoretical formalism offers efficient and accurate means for the study of steady-state (nonequilibrium and equilibrium) and real-time dynamical properties of both systems and hybridizing environments. It further provides universal evaluations, exact in principle, on various correlation functions, including even those of environmental degrees of freedom in coupling with systems. Induced environmental dynamics could be reflected directly in experimentally measurable quantities, such as Fano resonances and quantum transport current shot noise statistics.
Low-frequency permittivity of spin-density wave in (TMTSF)2PF6 at low temperatures
DEFF Research Database (Denmark)
Nad, F.; Monceau, P.; Bechgaard, K.
1995-01-01
Conductivity and permittivity epsilon of(TMTSF)(2)PF6 have been measured at low frequencies of (10(2)-10(7) Hz) at low temperatures below the spin-density wave (SDW) transition temperature T-p. The temperature dependence of the conductivity shows a deviation from thermally activated behavior at T...
Density functional theory and multiscale materials modeling
Indian Academy of Sciences (India)
One of the vital ingredients in the theoretical tools useful in materials modeling at all the length scales of interest is the concept of density. In the microscopic length scale, it is the electron density that has played a major role in providing a deeper understanding of chemical binding in atoms, molecules and solids.
Graphene on metals: A van der Waals density functional study
DEFF Research Database (Denmark)
Vanin, Marco; Mortensen, Jens Jørgen; Kelkkanen, Kari André
2010-01-01
We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Co, Ni, Pd, Ag, Au, Cu, Pt, and Al(111) surfaces. In contrast to the local-density approximation (LDA) which predicts relatively strong binding for Ni...
Partition functions of classical Heisenberg spin chains with arbitrary and different exchange
International Nuclear Information System (INIS)
Cregg, P J; GarcIa-Palacios, J L; Svedlindh, P
2008-01-01
The classical Heisenberg model has been effective in modelling exchange interactions in molecular magnets. In this model, the partition function is important as it allows the calculation of the magnetization and susceptibility. For an ensemble of N-spin sites, this typically involves integrals in 2N dimensions. Here, for two-, three- and four-spin nearest neighbour open linear Heisenberg chains these integrals are reduced to sums of known functions, using a result due to Gegenbauer. For the case of the three- and four-spin chains, the sums are equivalent in form to the results of Joyce. The general result for an N-spin chain is also obtained
Wilbraham, Liam; Adamo, Carlo; Ciofini, Ilaria
2018-01-01
The computationally assisted, accelerated design of inorganic functional materials often relies on the ability of a given electronic structure method to return the correct electronic ground state of the material in question. Outlining difficulties with current density functionals and wave function-based approaches, we highlight why double hybrid density functionals represent promising candidates for this purpose. In turn, we show that PBE0-DH (and PBE-QIDH) offers a significant improvement over its hybrid parent functional PBE0 [as well as B3LYP* and coupled cluster singles and doubles with perturbative triples (CCSD(T))] when computing spin-state splitting energies, using high-level diffusion Monte Carlo calculations as a reference. We refer to the opposing influence of Hartree-Fock (HF) exchange and MP2, which permits higher levels of HF exchange and a concomitant reduction in electronic density error, as the reason for the improved performance of double-hybrid functionals relative to hybrid functionals. Additionally, using 16 transition metal (Fe and Co) complexes, we show that low-spin states are stabilised by increasing contributions from MP2 within the double hybrid formulation. Furthermore, this stabilisation effect is more prominent for high field strength ligands than low field strength ligands.
International Nuclear Information System (INIS)
Sarmento, E.F.
1981-01-01
Results are found for the dynamical correlation functions (or its corresponding Green's functions) among any combination including operator pairs of electronic and nuclear spins in an antiferromagnet semi-infinite medium, at low temperatures T [pt
Trivial constraints on orbital-free kinetic energy density functionals
Luo, Kai; Trickey, S. B.
2018-03-01
Approximate kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential virial theorems. We identify a central defect in the argument: the relationships are not true for an arbitrary density but hold only for the minimizing density and corresponding chemical potential. Contrary to the claims therefore, the relationships are not constraints and provide no independent information about the spatial derivative dependencies of approximate KEDFs. A simple argument also shows that validity for arbitrary v-representable densities is not restored by appeal to the density-potential bijection.
International Nuclear Information System (INIS)
Sun, Jianwei; Yang, Zenghui; Peng, Haowei; Perdew, John P.
2016-01-01
The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.
The electron-propagator approach to conceptual density-functional ...
Indian Academy of Sciences (India)
Unknown
(4), the external potential is fixed by identity of the molecular system and is thus treated as a parameter and not a variable. Equation (4) is an exact expres- sion for the ...... the virtual spin-orbitals, and {χp} is a set of ortho- normal basis functions. The expression for the third- order correction is more complicated. Because the.
Czech Academy of Sciences Publication Activity Database
Pick, Štěpán
2008-01-01
Roč. 602, č. 24 (2008), s. 3733-3736 ISSN 0039-6028 Institutional research plan: CEZ:AV0Z40400503 Keywords : density functional calculation * spin-dependent phenomena * chemisorption Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.731, year: 2008
Orthogonal bases of radial functions for charge density refinements
International Nuclear Information System (INIS)
Restori, R.
1990-01-01
Charge density determination from X-ray measurements necessitates the evaluation of the Fourier-Bessel transforms of the radial functions used to expand the charge density. Analytical expressions are given here for four sets of orthogonal functions which can substitute for the 'traditional exponential functions' set in least-squares refinements. (orig.)
Annealing effect on spin density of broken bonds and on the structure of amorphous germanium
International Nuclear Information System (INIS)
Bukhan'ko, F.N.; Okunev, V.D.; Samojlenko, Z.A.
1989-01-01
Dependence of volumetric spin density of broken bonds in a-Ge films, produced by cathode sputtering in argon, on the annealing temperature is investigated by ESR method. The film structure is controlled by the X-ray method. Two ESR lines with g=2.019 and g=2.003, their intensities changing non-monotonously with annealing temperature are observed. The line with g=2.019 is typical of only amorphous germanium state, and the line with g=2.003 is preserved after film crystallization. Under comparison of results with structural data a conclusion is made that the observed lines in ESR spectra are linked with broken bonds in peripheral regions of two types of clusters. The line with g=2.003 is conditioned by broken bonds in the peripheral cluster regions with standard cubic atom packing and the line with g=2.019 is linked with clusters of hexagonal type which is not typical of crystalline germanium standard structure
Energy decomposition analysis of single bonds within Kohn-Sham density functional theory.
Levine, Daniel S; Head-Gordon, Martin
2017-11-28
An energy decomposition analysis (EDA) for single chemical bonds is presented within the framework of Kohn-Sham density functional theory based on spin projection equations that are exact within wave function theory. Chemical bond energies can then be understood in terms of stabilization caused by spin-coupling augmented by dispersion, polarization, and charge transfer in competition with destabilizing Pauli repulsions. The EDA reveals distinguishing features of chemical bonds ranging across nonpolar, polar, ionic, and charge-shift bonds. The effect of electron correlation is assessed by comparison with Hartree-Fock results. Substituent effects are illustrated by comparing the C-C bond in ethane against that in bis(diamantane), and dispersion stabilization in the latter is quantified. Finally, three metal-metal bonds in experimentally characterized compounds are examined: a [Formula: see text]-[Formula: see text] dimer, the [Formula: see text]-[Formula: see text] bond in dizincocene, and the Mn-Mn bond in dimanganese decacarbonyl.
International Nuclear Information System (INIS)
Igarashi, J.; Watabe, A.
1991-01-01
Quantum corrections to the longitudinal spin-correlation function and the spin-stiffness constant are calculated up to 1/(2S) 2 in a two-dimensional Heisenberg antiferromagnet at zero temperature by using the Holstein-Primakoff transformation. The equal-time longitudinal spin-correlation function is found to compensate almost entirely the reduction caused by the second-order correction in the transverse spin-correlation function, making the spherically averaged correlation function very close to the value given by linear spin-wave theory. In the spin-stiffness constant, a partial cancellation is found between the ''paramagnetic'' and ''diamagnetic'' terms, leading to a small second-order correction
Spin transfer torques in MnSi at ultralow current densities
Jonietz, F.; Mühlbauer, S.; Pfleiderer, C.; Neubauer, A.; Münzer, W.; Bauer, A.; Adams, T.; Georgii, R.; Böni, P.; Duine, R.A.|info:eu-repo/dai/nl/304830127; Everschor, K.; Garst, M.; Rosch, A.
2010-01-01
Spin manipulation using electric currents is one of the most promising directions in the field of spintronics. We used neutron scattering to observe the influence of an electric current on the magnetic structure in a bulk material. In the skyrmion lattice of manganese silicon, where the spins form a
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.
Gagliardi, Laura; Truhlar, Donald G; Li Manni, Giovanni; Carlson, Rebecca K; Hoyer, Chad E; Bao, Junwei Lucas
2017-01-17
being a function of the spin-up and spin-down densities. In work carried out so far, the multiconfigurational wave function is a multiconfiguration self-consistent-field wave function. The new formulation has the advantage that the reference wave function has the correct spatial and spin symmetry and can describe bond dissociation (of both single and multiple bonds) and electronic excitations in a formally and physically correct way. We then review the formulation of density functionals in terms of the on-top pair density. Finally we review successful applications of the theory to bond energies and bond dissociation potential energy curves of main-group and transition metal bonds, to barrier heights (including pericyclic reactions), to proton affinities, to the hydrogen bond energy of water dimer, to ground- and excited-state charge transfer, to valence and Rydberg excitations of molecules, and to singlet-triplet splittings of radicals. We find that that MC-PDFT can give accurate results not only with complete-active-space multiconfiguration wave functions but also with generalized-active-space multiconfiguration wave functions, which are practical for larger numbers of active electrons and active orbitals than are complete-active-space wave functions. The separated-pair approximation, which is a special case of generalized active space self-consistent-field theory, is especially promising. MC-PDFT, because it requires much less computer time and storage than pure WFT methods, has the potential to open larger and more complex strongly correlated systems to accurate simulation.
Bone mineral density and menstrual function in adolescent female ...
African Journals Online (AJOL)
Bone mineral density and menstrual function in adolescent female long-distance runners - A prospective comparative study of bone structure and menstrual function in adolescent female endurance athletes from five secondary schools in Pretoria.
On the discretization of probability density functions and the ...
Indian Academy of Sciences (India)
function f (x) with respect to a probability density function (PDF) ρ(x) := |ψ (x) |2, where ψ(x) is the wave function in ... fields of science, the calculation of Rényi and Tsallis entropies [1–3] for probability density function ρ(x) ... on the second mean-value theorem (SMVT) for integrals by postulating that: (i) The PDF ρ(x) can be ...
Linking density functional and mode coupling models for supercooled liquids
Premkumar, Leishangthem; Bidhoodi, Neeta; Das, Shankar P.
2015-01-01
We compare predictions from two familiar models of the metastable supercooled liquid respectively constructed with thermodynamic and dynamic approach. In the so called density functional theory (DFT) the free energy $F[\\rho]$ of the liquid is a functional of the inhomogeneous density $\\rho({\\bf r})$. The metastable state is identified as a local minimum of $F[\\rho]$. The sharp density profile characterizing $\\rho({\\bf r})$ is identified as a single particle oscillator, whose frequency is obta...
Spin polarization driven by a charge-density wave in monolayer 1T−TaS2
Zhang, Qingyun
2014-08-06
Using first-principles calculations, we investigate the electronic and vibrational properties of monolayer T-phase TaS2. We demonstrate that a charge-density wave is energetically favorable at low temperature, similar to bulk 1T-TaS2. Electron-phonon coupling is found to be essential for the lattice reconstruction. The charge-density wave results in a strong localization of the electronic states near the Fermi level and consequently in spin polarization, transforming the material into a magnetic semiconductor with enhanced electronic correlations. The combination of inherent spin polarization with a semiconducting nature distinguishes the monolayer fundamentally from the bulk compound as well as from other two-dimensional transition metal dichalcogenides. Monolayer T-phase TaS2 therefore has the potential to enable two-dimensional spintronics. © 2014 American Physical Society.
Introduction to Classical Density Functional Theory by a Computational Experiment
Jeanmairet, Guillaume; Levy, Nicolas; Levesque, Maximilien; Borgis, Daniel
2014-01-01
We propose an in silico experiment to introduce the classical density functional theory (cDFT). Density functional theories, whether quantum or classical, rely on abstract concepts that are nonintuitive; however, they are at the heart of powerful tools and active fields of research in both physics and chemistry. They led to the 1998 Nobel Prize in…
Asymptotic Con dence Bands for Density and Regression Functions ...
African Journals Online (AJOL)
Abstract. In this paper, we obtain asymptotic confidence bands for both the density and regression functions in the framework of nonparametric estimation. Beforehand, the asymptotic behaviors in probability of the kernel estimator of the density and the Nadaraya-Watson estimator of the regression function are described ...
García-Rubio, Inés; Mitrikas, George
2010-08-01
The wide use of the heme group by nature is a consequence of its unusual "electronic flexibility." Major changes in the electronic structure of this molecule can result from small perturbations in its environment. To understand the way the electronic distribution is dictated by the structure of the heme site, it is extremely important to have methods to reliably determine both of them. In this work we propose a way to obtain this information in ferric low-spin heme centers via the determination of g, A, and Q tensors of the coordinated nitrogens using electron spin echo envelope modulation experiments at Q-band microwave frequencies. The results for two bisimidazole heme model complexes, namely, PPIX(Im)(2) and CPIII(Im)(2), where PPIX is protoporphyrin IX, CPIII is coproporphyrin III, and Im is imidazole, selectively labeled with (15)N on the heme or imidazole nitrogens are presented. The planes of the axial ligands were found to be parallel and oriented approximately along one of the N-Fe-N directions of the slightly ruffled porphyrin ring (approximately 10 degrees ). The spin density was determined to reside in an iron d orbital perpendicular to the heme plane and oriented along the other porphyrin N-Fe-N direction, perpendicular to the axial imidazoles. The benefit of the method presented here lies in the use of Q-band microwave frequencies, which improves the orientation selection, results in no/fewer combination lines in the spectra, and allows separation of the contributions of hyperfine and quadrupole interactions due to the fulfillment of the exact cancellation condition at g ( Z ) and the possibility of performing hyperfine decoupling experiments at the g ( X ) observer position. These experimental advantages make the interpretation of the spectra straightforward, which results in precise and reliable determination of the structure and spin distribution.
International Nuclear Information System (INIS)
Ohsumi, Hiroyuki; Takata, Masaki
2007-01-01
We present a polarization study of non-resonant X-ray magnetic scattering in pure chromium. Satellite reflections are observed at +/-Q and +/-2Q, where Q is the modulation wave vector of an itinerant spin-density-wave. The first and second harmonics are confirmed to have magnetic and charge origin, respectively, by means of polarimetry without using an analyzer crystal. This alternative technique eliminates intolerable intensity loss at an analyzer by utilizing the sample crystal also as an analyzer crystal
Molecular density functional theory of water including density-polarization coupling.
Jeanmairet, Guillaume; Levy, Nicolas; Levesque, Maximilien; Borgis, Daniel
2016-06-22
We present a three-dimensional molecular density functional theory of water derived from first-principles that relies on the particle's density and multipolar polarization density and includes the density-polarization coupling. This brings two main benefits: (i) scalar density and vectorial multipolar polarization density fields are much more tractable and give more physical insight than the full position and orientation densities, and (ii) it includes the full density-polarization coupling of water, that is known to be non-vanishing but has never been taken into account. Furthermore, the theory requires only the partial charge distribution of a water molecule and three measurable bulk properties, namely the structure factor and the Fourier components of the longitudinal and transverse dielectric susceptibilities.
Density-functional theory for internal magnetic fields
Tellgren, Erik I.
2018-01-01
A density-functional theory is developed based on the Maxwell-Schrödinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and the total magnetic field, which can equivalently be represented as a physical current density. Hence, the theory can be regarded as a physical current density-functional theory and an alternative to the paramagnetic current density-functional theory due to Vignale and Rasolt. The energy functional has strong enough convexity properties to allow a formulation that generalizes Lieb's convex analysis formulation of standard density-functional theory. Several variational principles as well as a Hohenberg-Kohn-like mapping between potentials and ground-state densities follow from the underlying convex structure. Moreover, the energy functional can be regarded as the result of a standard approximation technique (Moreau-Yosida regularization) applied to the conventional Schrödinger ground-state energy, which imposes limits on the maximum curvature of the energy (with respect to the magnetic field) and enables construction of a (Fréchet) differentiable universal density functional.
Structural and magnetic properties of double-perovskite Ba2MnMoO6 by density functional theory
International Nuclear Information System (INIS)
Cardona, R.; Landinez Tellez, D.A.; Arbey Rodriguez M, J.; Fajardo, F.; Roa-Rojas, J.
2008-01-01
Perovskite-like materials which include magnetic elements have relevance due to the technological perspectives in the spintronics industry. In this work, we report the studies of Ba 2 MnMoO 6 material by using the density functional theory. The interchange-correlation potential was included through the generalized gradient approximation. Our structural calculations are in agreement with the experimental results which show that the material crystallizes in the 225 space group (Fm3-bar m) and has a lattice parameter of about 8070 A. The density of states study was carried out by considering the up and down spin orientations. Results show that Ba 2 MnMoO 6 has a conductor behavior due to dominant Mn spin-up and Mo spin-down contributions. The magnetic moment was calculated to be 2.9 μ B
Density functional theory study of magnetic coupling in the Gd12O18 cluster.
Ning, Lixin; Zhang, Yongfan; Cui, Zhifeng; Trioni, Mario Italo; Brivio, Gian Paolo
2008-12-25
The magnetic properties of the Gd(12)O(18) cluster cut from the bulk Gd(2)O(3) crystal are investigated using the spin-polarized density functional theory within the broken-symmetry approach. Our work reveals that in the ground state of the cluster the antiferromagnetic coupling between adjacent Gd (4f(7)) spins is preferred energetically. This result is in contrast to a recent prediction made by Pedersen and Ojamae (Pedersen, H.; Ojamae, L. Nano Lett. 2006, 6, 2004) but is consistent with recent experimental observations. The optimized structures of the cluster in the lowest-energy broken-symmetry state and the highest-spin ferromagnetic state are almost identical. The latter state is 71.5 cm(-1) higher in energy than the former one, giving a value of about -0.24 cm(-1) for the magnetic coupling constant, which is comparable to that estimated from experiments on the bulk crystal. The relative energies of various 4f(7) spin patterns of the cluster are calculated, and certain characteristics of the cluster in the lowest-energy broken-symmetry state are discussed.
A next-to-leading order QCD analysis of the spin structure function $g_1$
Adeva, B; Arik, E; Badelek, B; Bardin, G; Baum, G; Berglund, P; Betev, L; Birsa, R; De Botton, N R; Bradamante, Franco; Bravar, A; Bressan, A; Bültmann, S; Burtin, E; Crabb, D; Cranshaw, J; Çuhadar-Dönszelmann, T; Dalla Torre, S; Van Dantzig, R; Derro, B R; Deshpande, A A; Dhawan, S K; Dulya, C M; Eichblatt, S; Fasching, D; Feinstein, F; Fernández, C; Forthmann, S; Frois, Bernard; Gallas, A; Garzón, J A; Gilly, H; Giorgi, M A; von Goeler, E; Görtz, S; Gracia, G; De Groot, N; Grosse-Perdekamp, M; Haft, K; Von Harrach, D; Hasegawa, T; Hautle, P; Hayashi, N; Heusch, C A; Horikawa, N; Hughes, V W; Igo, G; Ishimoto, S; Iwata, T; Kabuss, E M; Kageya, T; Karev, A G; Kessler, H J; Ketel, T; Kiryluk, J; Kiselev, Yu F; Krämer, Dietrich; Krivokhizhin, V G; Kröger, W; Kukhtin, V V; Kurek, K; Kyynäräinen, J; Lamanna, M; Landgraf, U; Le Goff, J M; Lehár, F; de Lesquen, A; Lichtenstadt, J; Litmaath, M; Magnon, A; Mallot, G K; Marie, F; Martin, A; Martino, J; Matsuda, T; Mayes, B W; McCarthy, J S; Medved, K S; Meyer, W T; Van Middelkoop, G; Miller, D; Miyachi, Y; Mori, K; Moromisato, J H; Nassalski, J P; Naumann, Lutz; Niinikoski, T O; Oberski, J; Ogawa, A; Ozben, C; Pereira, H; Perrot-Kunne, F; Peshekhonov, V D; Piegia, R; Pinsky, L; Platchkov, S K; Pló, M; Pose, D; Postma, H; Pretz, J; Puntaferro, R; Rädel, G; Rijllart, A; Reicherz, G; Roberts, J; Rodríguez, M; Rondio, Ewa; Sabo, I; Saborido, J; Sandacz, A; Savin, I A; Schiavon, R P; Schiller, A; Sichtermann, E P; Simeoni, F; Smirnov, G I; Staude, A; Steinmetz, A; Stiegler, U; Stuhrmann, H B; Szleper, M; Tessarotto, F; Thers, D; Tlaczala, W; Tripet, A; Ünel, G; Velasco, M; Vogt, J; Voss, Rüdiger; Whitten, C; Windmolders, R; Willumeit, R; Wislicki, W; Witzmann, A; Ylöstalo, J; Zanetti, A M; Zaremba, K; Zhao, J
1998-01-01
We present a next-to-leading order QCD analysis of the presently available data on the spin structure function $g_1$ including the final data from the Spin Muon Collaboration (SMC). We present resu lts for the first moments of the proton, deuteron and neutron structure functions, and determine singlet and non-singlet parton distributions in two factorization schemes. We also test the Bjor ken sum rule and find agreement with the theoretical prediction at the level of 10\\%.
International Nuclear Information System (INIS)
Roemelt, Michael
2015-01-01
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
Roemelt, Michael
2015-07-28
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.
Schlüns, Danny; Franchini, Mirko; Götz, Andreas W; Neugebauer, Johannes; Jacob, Christoph R; Visscher, Lucas
2017-02-05
We present a new implementation of analytical gradients for subsystem density-functional theory (sDFT) and frozen-density embedding (FDE) into the Amsterdam Density Functional program (ADF). The underlying theory and necessary expressions for the implementation are derived and discussed in detail for various FDE and sDFT setups. The parallel implementation is numerically verified and geometry optimizations with different functional combinations (LDA/TF and PW91/PW91K) are conducted and compared to reference data. Our results confirm that sDFT-LDA/TF yields good equilibrium distances for the systems studied here (mean absolute deviation: 0.09 Å) compared to reference wave-function theory results. However, sDFT-PW91/PW91k quite consistently yields smaller equilibrium distances (mean absolute deviation: 0.23 Å). The flexibility of our new implementation is demonstrated for an HCN-trimer test system, for which several different setups are applied. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.
Spin transfer torques in MnSi at ultralow current densities.
Jonietz, F; Mühlbauer, S; Pfleiderer, C; Neubauer, A; Münzer, W; Bauer, A; Adams, T; Georgii, R; Böni, P; Duine, R A; Everschor, K; Garst, M; Rosch, A
2010-12-17
Spin manipulation using electric currents is one of the most promising directions in the field of spintronics. We used neutron scattering to observe the influence of an electric current on the magnetic structure in a bulk material. In the skyrmion lattice of manganese silicon, where the spins form a lattice of magnetic vortices similar to the vortex lattice in type II superconductors, we observe the rotation of the diffraction pattern in response to currents that are over five orders of magnitude smaller than those typically applied in experimental studies on current-driven magnetization dynamics in nanostructures. We attribute our observations to an extremely efficient coupling of inhomogeneous spin currents to topologically stable knots in spin structures.
Density functional theory and multiscale materials modeling*
Indian Academy of Sciences (India)
Unknown
Here the hardness kernel (Berkowitz et al 1985;. Ghosh 1990), ηµν(r, r′), represents the energy functional derivative . )( )( ],[. ),(. 2......... ′. =′ r r rr ν. µ β α. µν δρ δρ ρρ δ η. F. (27). We now specialize to the case of a set of atoms (say, M in number) located at the fixed positions {Ri} corre- sponding to a ...
Heida, J.P.; Wees, B.J. van; Kuipers, J.J.; Klapwijk, T.M.; Borghs, G.
1998-01-01
We present experiments on the tuning of the spin-orbit interaction in a two-dimensional electron gas in an asymmetric InAs/AlSb quantum well using a gate. The observed dependence of the spin splitting energy on the electron density can be attributed solely to the change in the Fermi wave vector. The
Defect-induced photoconductivity in layered manganese oxides: a density functional theory study.
Kwon, Kideok D; Refson, Keith; Sposito, Garrison
2008-04-11
Enhanced photoconductivity of layered Mn(IV)O2 containing protonated Mn(IV) vacancy defects has been recently demonstrated, suggesting new technological possibilities for photoelectric conversion based on visible light harvesting. Using spin-polarized density functional theory, we provide the first direct evidence that such defects can indeed facilitate photoconductivity by (i) reducing the band-gap energy and (ii) separating electron and hole states. Our results thus support the proposition that nanosheet MnO2 offers an attractive new material for a variety of photoconductivity applications.
Relationship of Quantum Entanglement to Density Functional Theory
Rajagopal, A. K.; Rendell, R. W.
2005-01-01
The maximum von Neumann entropy principle subject to given constraints of mean values of some physical observables determines the density matrix. Similarly the stationary action principle in the case of time-dependent (dissipative) situations under similar constraints yields the density matrix. The free energy and measures of entanglement are expressed in terms of such a density matrix and thus define respective functionals of the mean values. In the light of several model calculations, it is...
Active Space Dependence in Multiconfiguration Pair-Density Functional Theory.
Sharma, Prachi; Truhlar, Donald G; Gagliardi, Laura
2018-02-13
In multiconfiguration pair-density functional theory (MC-PDFT), multiconfiguration self-consistent-field calculations and on-top density functionals are combined to describe both static and dynamic correlation. Here, we investigate how the MC-PDFT total energy and its components depend on the active space choice in the case of the H 2 and N 2 molecules. The active space dependence of the on-top pair density, the total density, the ratio of on-top pair density to half the square of the electron density, and the satisfaction of the virial theorem are also explored. We find that the density and on-top pair density do not change significantly with changes in the active space. However, the on-top ratio does change significantly with respect to active space change, and this affects the on-top energy. This study provides a foundation for designing on-top density functionals and automatizing the active space choice in MC-PDFT.
Bond energy decomposition analysis for subsystem density functional theory
Beyhan, S.M.; Gotz, A.W.; Visscher, L.
2013-01-01
We employed an explicit expression for the dispersion (D) energy in conjunction with Kohn-Sham (KS) density functional theory and frozen-density embedding (FDE) to calculate interaction energies between DNA base pairs and a selected set of amino acid pairs in the hydrophobic core of a small protein
DEFF Research Database (Denmark)
De Souza, Fabricio; Jauho, Antti-Pekka; Egues, J.C.
2008-01-01
Using nonequilibrium Green's functions we calculate the spin-polarized current and shot noise in a ferromagnet-quantum-dot-ferromagnet system. Both parallel (P) and antiparallel (AP) magnetic configurations are considered. Coulomb interaction and coherent spin flip (similar to a transverse magnet...
Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory
DEFF Research Database (Denmark)
Hubert, Mickaël; Jensen, Hans Jørgen Aa; Hedegård, Erik D.
2016-01-01
Range-separated hybrid methods between wave function theory and density functional theory (DFT) can provide high-accuracy results, while correcting some of the inherent flaws of both the underlying wave function theory and DFT. We here assess the accuracy for excitation energies of the nucleobases...
Spin-dependent transport and functional design in organic ferromagnetic devices
Directory of Open Access Journals (Sweden)
Guichao Hu
2017-09-01
Full Text Available Organic ferromagnets are intriguing materials in that they combine ferromagnetic and organic properties. Although challenges in their synthesis still remain, the development of organic spintronics has triggered strong interest in high-performance organic ferromagnetic devices. This review first introduces our theory for spin-dependent electron transport through organic ferromagnetic devices, which combines an extended Su–Schrieffer–Heeger model with the Green’s function method. The effects of the intrinsic interactions in the organic ferromagnets, including strong electron–lattice interaction and spin–spin correlation between π-electrons and radicals, are highlighted. Several interesting functional designs of organic ferromagnetic devices are discussed, specifically the concepts of a spin filter, multi-state magnetoresistance, and spin-current rectification. The mechanism of each phenomenon is explained by transmission and orbital analysis. These works show that organic ferromagnets are promising components for spintronic devices that deserve to be designed and examined in future experiments.
Partition functions with spin in AdS2 via quasinormal mode methods
International Nuclear Information System (INIS)
Keeler, Cynthia; Lisbão, Pedro; Ng, Gim Seng
2016-01-01
We extend the results of http://dx.doi.org/10.1007/JHEP06(2014)099, computing one loop partition functions for massive fields with spin half in AdS 2 using the quasinormal mode method proposed by Denef, Hartnoll, and Sachdev http://dx.doi.org/10.1088/0264-9381/27/12/125001. We find the finite representations of SO(2,1) for spin zero and spin half, consisting of a highest weight state |h〉 and descendants with non-unitary values of h. These finite representations capture the poles and zeroes of the one loop determinants. Together with the asymptotic behavior of the partition functions (which can be easily computed using a large mass heat kernel expansion), these are sufficient to determine the full answer for the one loop determinants. We also discuss extensions to higher dimensional AdS 2n and higher spins.
Density Functional Calculations of Solid State Heats of Formation
National Research Council Canada - National Science Library
Politzer, Peter
1999-01-01
It is now feasible to compute quite accurate gas phase heats of formation for relatively small molecules by means of ab initio or density functional techniques and one of several possible approaches...
Dynamical density functional theory for dense atomic liquids
International Nuclear Information System (INIS)
Archer, A J
2006-01-01
Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium density functional theory. This means that, given a reliable equilibrium free energy functional, the correct equilibrium fluid density profile is guaranteed. We show that when the isothermal compressibility is small, the DDFT generates the correct value for the speed of sound in a dense liquid. We also interpret the theory as a dynamical equation for a coarse grained fluid density and show that the theory can be used (making further approximations) to derive the standard mode coupling theory that is used to describe the glass transition. The present theory should provide a useful starting point for describing the dynamics of inhomogeneous atomic fluids
Time-dependent quantum fluid density functional theory of hydrogen ...
Indian Academy of Sciences (India)
WINTEC
GNLSE) of motion was earlier derived in our laboratory by combining density functional theory and quantum fluid dynamics in three- dimensional space. In continuation of the work reported previously, the GNLSE is applied to provide addi-.
Andreev, Pavel A.; Kuz'menkov, L. S.
2017-11-01
A consideration of waves propagating parallel to the external magnetic field is presented. The dielectric permeability tensor is derived from the quantum kinetic equations with non-trivial equilibrium spin-distribution functions in the linear approximation on the amplitude of wave perturbations. It is possible to consider the equilibrium spin-distribution functions with nonzero z-projection proportional to the difference of the Fermi steps of electrons with the chosen spin direction, while x- and y-projections are equal to zero. It is called the trivial equilibrium spin-distribution functions. In the general case, x- and y-projections of the spin-distribution functions are nonzero which is called the non-trivial regime. A corresponding equilibrium solution is found in Andreev [Phys. Plasmas 23, 062103 (2016)]. The contribution of the nontrivial part of the spin-distribution function appears in the dielectric permeability tensor in the additive form. It is explicitly found here. A corresponding modification in the dispersion equation for the transverse waves is derived. The contribution of the nontrivial part of the spin-distribution function in the spectrum of transverse waves is calculated numerically. It is found that the term caused by the nontrivial part of the spin-distribution function can be comparable with the classic terms for the relatively small wave vectors and frequencies above the cyclotron frequency. In a majority of regimes, the extra spin caused term dominates over the spin term found earlier, except the small frequency regime, where their contributions in the whistler spectrum are comparable. A decrease of the left-hand circularly polarized wave frequency, an increase of the high-frequency right-hand circularly polarized wave frequency, and a decrease of frequency changing by an increase of frequency at the growth of the wave vector for the whistler are found. A considerable decrease of the spin wave frequency is found either. It results in an
The tensor part of the Skyrme energy density functional. I. Spherical nuclei
Energy Technology Data Exchange (ETDEWEB)
Lesinski, T.; Meyer, J. [Universite de Lyon, F-69003 Lyon (France)]|[Institut de Physique Nucleaire de Lyon, CNRS/IN2P3, Universite Lyon 1, F-69622 Villeurbanne (France); Bender, M. [DSM/DAPNIA/SPhN, CEA Saclay, F-91191 Gif-sur-Yvette Cedex (France)]|[Universite Bordeaux, CNRS/IN2P3, Centre d' Etudes Nucleaires de Bordeaux Gradignan, UMR5797, Chemin du Solarium, BP120, F-33175 Gradignan (France); Bennaceur, K. [Universite de Lyon, F-69003 Lyon (France)]|[Institut de Physique Nucleaire de Lyon, CNRS/IN2P3, Universite Lyon 1, F-69622 Villeurbanne (France)]|[DSM/DAPNIA/SPhN, CEA Saclay, F-91191 Gif-sur-Yvette Cedex (France); Duguet, T. [National Superconducting Cyclotron Laboratory and Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824 (United States)
2007-04-15
agreement of the single-particle spectra in doubly-magic nuclei is deteriorated, which can be traced back to features of the single-particle spectra that are not related to the tensor terms. We conclude that the currently used central and spin-orbit parts of the Skyrme energy density functional are not flexible enough to allow for the presence of large tensor terms. (authors)
Preface: Special Topic on Advances in Density Functional Theory
International Nuclear Information System (INIS)
Yang, Weitao
2014-01-01
This Special Topic Issue on the Advances in Density Functional Theory, published as a celebration of the fifty years of density functional theory, contains a retrospective article, a perspective article, and a collection of original research articles that showcase recent theoretical advances in the field. It provides a timely discussion reflecting a cross section of our understanding, and the theoretical and computational developments, which have significant implications in broad areas of sciences and engineering
Zinc surface complexes on birnessite: A density functional theory study
Energy Technology Data Exchange (ETDEWEB)
Kwon, Kideok D.; Refson, Keith; Sposito, Garrison
2009-01-05
Biogeochemical cycling of zinc is strongly influenced by sorption on birnessite minerals (layer-type MnO2), which are found in diverse terrestrial and aquatic environments. Zinc has been observed to form both tetrahedral (Zn{sup IV}) and octahedral (Zn{sup VI}) triple-corner-sharing surface complexes (TCS) at Mn(IV) vacancy sites in hexagonal birnessite. The octahedral complex is expected to be similar to that of Zn in the Mn oxide mineral, chalcophanite (ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O), but the reason for the occurrence of the four-coordinate Zn surface species remains unclear. We address this issue computationally using spin-polarized Density Functional Theory (DFT) to examine the Zn{sub IV}-TCS and Zn{sup VI}-TCS species. Structural parameters obtained by DFT geometry optimization were in excellent agreement with available experimental data on Zn-birnessites. Total energy, magnetic moments, and electron-overlap populations obtained by DFT for isolated Zn{sup IV}-TCS revealed that this species is stable in birnessite without a need for Mn(III) substitution in the octahedral sheet and that it is more effective in reducing undersaturation of surface O at a Mn vacancy than is Zn{sub VI}-TCS. Comparison between geometry-optimized ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O (chalcophanite) and the hypothetical monohydrate mineral, ZnMn{sub 3}O{sub 7} {center_dot} H{sub 2}O, which contains only tetrahedral Zn, showed that the hydration state of Zn significantly affects birnessite structural stability. Finally, our study also revealed that, relative to their positions in an ideal vacancy-free MnO{sub 2}, Mn nearest to Zn in a TCS surface complex move toward the vacancy by 0.08-0.11 {angstrom}, while surface O bordering the vacancy move away from it by 0.16-0.21 {angstrom}, in agreement with recent X-ray absorption spectroscopic analyses.
Spin structure function measurements with polarized protons and electrons at HERA
International Nuclear Information System (INIS)
Ball, R.D.; Deshpande, A.; Forte, S.; Hughes, V.W.; Lichtenstadt, J.; Ridolfi, G.
1995-01-01
Useful insights into the spin structure functions of the nucleon can be achieved by measurements of spin-dependent asymmetries in inclusive scattering of high energy polarized electrons by high energy polarized protons at HERA. Such an experiment would be a natural extension of the polarized lepton-nucleon scattering experiments presently carried out at CERN and SLAC. We present here estimates of possible data in the extended kinematic range of HERA and associated statistical errors. (orig.)
Local Noncollinear Spin Analysis.
Abate, Bayileyegn A; Joshi, Rajendra P; Peralta, Juan E
2017-12-12
In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 2001 115 (16), 7382] for the partitioning of the expectation value of the molecular spin square operator, ⟨Ŝ 2 ⟩, into atomic contributions, ⟨Ŝ A ·Ŝ B ⟩, to the noncollinear spin case in the framework of density functional theory (DFT). We derive the working equations, and we show applications to the analysis of the noncollinear spin solutions of typical spin-frustrated systems and to the calculation of magnetic exchange couplings. In the former case, we employ the triangular H 3 He 3 test molecule and a Mn 3 complex to show that the local spin analysis provides additional information that complements the standard one-particle spin population analysis. For the calculation of magnetic exchange couplings, J AB , we employ the local spin partitioning to extract ⟨Ŝ A ·Ŝ B ⟩ as a function of the interatomic spin orientation given by the angle θ. This, combined with the dependence of the electronic energy with θ, provides a methodology to extract J AB from DFT calculations that, in contrast to conventional energy differences based methods, does not require the use of ad hoc S A and S B values.
Yu, Yang; Li, Chen; Yin, Bing; Li, Jian-Li; Huang, Yuan-He; Wen, Zhen-Yi; Jiang, Zhen-Yi
2013-08-07
The structures, relative stabilities, vertical electron detachment energies, and magnetic properties of a series of trinuclear clusters are explored via combined broken-symmetry density functional theory and ab initio study. Several exchange-correlation functionals are utilized to investigate the effects of different halogen elements and central atoms on the properties of the clusters. These clusters are shown to possess stronger superhalogen properties than previously reported dinuclear superhalogens. The calculated exchange coupling constants indicate the antiferromagnetic coupling between the transition metal ions. Spin density analysis demonstrates the importance of spin delocalization in determining the strengths of various couplings. Spin frustration is shown to occur in some of the trinuclear superhalogens. The coexistence of strong superhalogen properties and spin frustration implies the possibility of trinuclear superhalogens working as the building block of new materials of novel magnetic properties.
Spin Measurements of n+Sr-87 for Level Density Studies
Gunsing, F; Mathelie, M; Valenta, S; Bečvář, F; Rusev, G; Tonchev, A P; Mitchell, G; Baramsai, B; Altstadt, S; Andrzejewski, J; Audouin, L; Barbagallo, M; Bécares, V; Belloni, F; Berthoumieux, E; Billowes, J; Boccone, V; Bosnar, D; Brugger, M; Calviani, M; Calviño, F; Cano-Ott, D; Carrapiço, C; Cerutti, F; Chiaveri, E; Chin, M; Colonna, N; Cortés, G; Cortés-Giraldo, M A; Diakaki, M; Domingo-Pardo, C; Duran, I; Dressler, R; Eleftheriadis, C; Ferrari, A; Ganesan, S; García, A R; Giubrone, G; Gonçalves, I.F.; González-Romero, E; Griesmayer, E; Guerrero, C; Hernández-Prieto, A; Jenkins, D G; Jericha, E; Kadi, Y; Käppeler, F; Karadimos, D; Koehler, P; Kokkoris, M; Krtička, M; Kroll, J; Lampoudis, C; Langer, C; Leal-Cidoncha, E; Lederer, C; Leeb, H; Leong, L S; Losito, R; Manousos, A; Marganiec, J; Martínez, T; Massimi, C; Mastinu, P F; Mastromarco, M; Mendoza, E; Mengoni, A; Milazzo, P M; Mingrone, F; Mirea, M; Mondalaers, W; Paradela, C; Pavlik, A; Perkowski, J; Plompen, A; Praena, J; Quesada, J M; Rauscher, T; Reifarth, R; Riego, A; Robles, M S; Rubbia, C; Sabaté-Gilarte, M; Sarmento, R; Saxena, A; Schillebeeckx, P; Schmidt, S; Schumann, D; Tagliente, G; Tain, J L; Tarrío, D; Tassan-Got, L; Tsinganis, A; Vannini, G; Variale, V; Vaz, P; Ventura, A; Vermeulen, M J; Vlachoudis, V; Vlastou, R; Wallner, A; Ware, T; Weigand, M; Weiß, C; Wright, T; Žugec, P
2014-01-01
We have used the 4 pi BaF2 gamma-ray detector array at the n\\_TOF neutron time-of-flight facility at CERN for an experiment in order to determine the spins of resonances of n+Sr-87 by measuring the gamma-ray spectra and multiplicity distributions. The first results are presented here. We have assigned the orbital momentum l to all evaluated resonances on the basis of their neutron widths. Further we have assigned the spin J to 16 s-wave resonances on based the population of low-lying levels.
Towards improved local hybrid functionals by calibration of exchange-energy densities
International Nuclear Information System (INIS)
Arbuznikov, Alexei V.; Kaupp, Martin
2014-01-01
A new approach for the calibration of (semi-)local and exact exchange-energy densities in the context of local hybrid functionals is reported. The calibration functions are derived from only the electron density and its spatial derivatives, avoiding spatial derivatives of the exact-exchange energy density or other computationally unfavorable contributions. The calibration functions fulfill the seven more important out of nine known exact constraints. It is shown that calibration improves substantially the definition of a non-dynamical correlation energy term for generalized gradient approximation (GGA)-based local hybrids. Moreover, gauge artifacts in the potential-energy curves of noble-gas dimers may be corrected by calibration. The developed calibration functions are then evaluated for a large range of energy-related properties (atomization energies, reaction barriers, ionization potentials, electron affinities, and total atomic energies) of three sets of local hybrids, using a simple one-parameter local-mixing. The functionals are based on (a) local spin-density approximation (LSDA) or (b) Perdew-Burke-Ernzerhof (PBE) exchange and correlation, and on (c) Becke-88 (B88) exchange and Lee-Yang-Parr (LYP) correlation. While the uncalibrated GGA-based functionals usually provide very poor thermochemical data, calibration allows a dramatic improvement, accompanied by only a small deterioration of reaction barriers. In particular, an optimized BLYP-based local-hybrid functional has been found that is a substantial improvement over the underlying global hybrids, as well as over previously reported LSDA-based local hybrids. It is expected that the present calibration approach will pave the way towards new generations of more accurate hyper-GGA functionals based on a local mixing of exchange-energy densities
Energy Technology Data Exchange (ETDEWEB)
Hopper, M.A.; Robinson, P. [Leeds Teaching Hospitals NHS Trust, Leeds (United Kingdom); Grainger, A.J., E-mail: andrew.grainger@leedsth.nhs.u [Leeds Teaching Hospitals NHS Trust, Leeds (United Kingdom)
2011-04-15
Aim: To determine the sensitivities, specificities, and receiver-operating characteristics (ROCs) for sagittal conventional spin-echo proton density (SE-PD) and fast spin-echo proton density (FSE-PD) sequences in the diagnosis of meniscal tears when compared to arthroscopic findings utilizing increased FSE matrix acquisition size. Method and materials: Magnetic resonance imaging (MRI) studies of 97 knees (194 menisci) were independently and prospectively interpreted by two experienced musculoskeletal radiologists over four separate readings at least 3 weeks apart. Readings 1 and 2 included images in all three planes in accordance with the standard protocol with either a SE or FSE sagittal PD, at readings 3 and 4 just the SE or FSE sagittal PD sequences were reported. The FSE sequence was acquired with an increased matrix size, compared to the SE sequence, to provide increased resolution. Menisci were graded for the presence of a tear and statistical analysis to calculate sensitivity and specificity was performed comparing to arthroscopy as the reference standard. ROC analysis for the diagnosis of meniscal tears on the SE and FSE sagittal sequences was also evaluated. Reader concordance for the SE and FSE sequences was calculated. Results: Sixty-seven tears were noted at arthroscopy; 60 were detected on SE and 56 on FSE. The sensitivity and specificity for SE was 90 and 90%, and for FSE was 84 and 94%, respectively, with no significant difference. ROC analysis showed no significant difference between the two sequences and kappa values demonstrated a higher level of reader agreement for the FSE than for the SE reading. Conclusion: Use of a FSE sagittal PD sequence with an increased matrix size provides comparable performance to conventional SE sagittal PD when evaluating meniscal disease with a modern system. The present study indicates an increased level of concordance between readers for the FSE sagittal sequence compared to the conventional SE.
International Nuclear Information System (INIS)
Hopper, M.A.; Robinson, P.; Grainger, A.J.
2011-01-01
Aim: To determine the sensitivities, specificities, and receiver-operating characteristics (ROCs) for sagittal conventional spin-echo proton density (SE-PD) and fast spin-echo proton density (FSE-PD) sequences in the diagnosis of meniscal tears when compared to arthroscopic findings utilizing increased FSE matrix acquisition size. Method and materials: Magnetic resonance imaging (MRI) studies of 97 knees (194 menisci) were independently and prospectively interpreted by two experienced musculoskeletal radiologists over four separate readings at least 3 weeks apart. Readings 1 and 2 included images in all three planes in accordance with the standard protocol with either a SE or FSE sagittal PD, at readings 3 and 4 just the SE or FSE sagittal PD sequences were reported. The FSE sequence was acquired with an increased matrix size, compared to the SE sequence, to provide increased resolution. Menisci were graded for the presence of a tear and statistical analysis to calculate sensitivity and specificity was performed comparing to arthroscopy as the reference standard. ROC analysis for the diagnosis of meniscal tears on the SE and FSE sagittal sequences was also evaluated. Reader concordance for the SE and FSE sequences was calculated. Results: Sixty-seven tears were noted at arthroscopy; 60 were detected on SE and 56 on FSE. The sensitivity and specificity for SE was 90 and 90%, and for FSE was 84 and 94%, respectively, with no significant difference. ROC analysis showed no significant difference between the two sequences and kappa values demonstrated a higher level of reader agreement for the FSE than for the SE reading. Conclusion: Use of a FSE sagittal PD sequence with an increased matrix size provides comparable performance to conventional SE sagittal PD when evaluating meniscal disease with a modern system. The present study indicates an increased level of concordance between readers for the FSE sagittal sequence compared to the conventional SE.
Density functional theory for polymeric systems in 2D.
Słyk, Edyta; Roth, Roland; Bryk, Paweł
2016-06-22
We propose density functional theory for polymeric fluids in two dimensions. The approach is based on Wertheim's first order thermodynamic perturbation theory (TPT) and closely follows density functional theory for polymers proposed by Yu and Wu (2002 J. Chem. Phys. 117 2368). As a simple application we evaluate the density profiles of tangent hard-disk polymers at hard walls. The theoretical predictions are compared against the results of the Monte Carlo simulations. We find that for short chain lengths the theoretical density profiles are in an excellent agreement with the Monte Carlo data. The agreement is less satisfactory for longer chains. The performance of the theory can be improved by recasting the approach using the self-consistent field theory formalism. When the self-avoiding chain statistics is used, the theory yields a marked improvement in the low density limit. Further improvements for long chains could be reached by going beyond the first order of TPT.
The Bell inequality and correlation of spin projection functions
International Nuclear Information System (INIS)
Andreev, V A
2009-01-01
The Bell inequality two-particle spin states are considered. It is shown that violation of this inequality at experimental verifications is connected with the fact that it is proved for some arbitrary random variables, but in experimental verification random variables of special type are used. A new inequality is constructed. It contains a correlation coefficient of random variables, measured at the experiment, and does not have to be violated at experimental verification. For factorizable and separable states it coincides with the usual Bell inequality.
International Nuclear Information System (INIS)
Tachikawa, Hiroto; Iyama, Tetsuji
2014-01-01
Electronic structures and band gaps of hydrogenated fullerenes have been investigated by means of density functional theory method. The mechanism of hydrogen addition reaction to the fullerene (C 60 ) surface was also investigated. Addition of one and two hydrogen atoms was examined in the calculations. The binding energies of the second hydrogen atom to C 60 H were widely distributed in the range 1.5–3.6 eV. It was found that the bonding energy is strongly dependent on the spin density of carbon atom of C 60 H. The second hydrogen atom preferentially binds to the neighbor site of the first addition site. The electronic states and excitation energies of C 60 -H were discussed on the basis of theoretical results. - Highlights: • Hydrogen atom addition to C60 was investigated. • First hydrogen atom addition proceeded with very low activation barrier. • Second hydrogen addition was dependent on the binding site. • Addition site of second atom was correlated with spin density
Energy Technology Data Exchange (ETDEWEB)
Grabowski, Ireneusz, E-mail: ig@fizyka.umk.pl; Śmiga, Szymon; Buksztel, Adam [Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, Grudziadzka 5, 87-100 Torun (Poland); Fabiano, Eduardo [National Nanotechnology Laboratory, Istituto Nanoscienze–CNR, Via per Arnesano, I-73100 Lecce (Italy); Teale, Andrew M. [School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom); Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo (Norway); Sala, Fabio Della [National Nanotechnology Laboratory, Istituto Nanoscienze–CNR, Via per Arnesano, I-73100 Lecce (Italy); Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia (IIT), Via Barsanti, 73010 Arnesano (LE) (Italy)
2014-07-14
The performance of correlated optimized effective potential (OEP) functionals based on the spin-resolved second-order correlation energy is analysed. The relative importance of singly- and doubly- excited contributions as well as the effect of scaling the same- and opposite- spin components is investigated in detail comparing OEP results with Kohn–Sham (KS) quantities determined via an inversion procedure using accurate ab initio electronic densities. Special attention is dedicated in particular to the recently proposed scaled-opposite–spin OEP functional [I. Grabowski, E. Fabiano, and F. Della Sala, Phys. Rev. B 87, 075103 (2013)] which is the most advantageous from a computational point of view. We find that for high accuracy, a careful, system dependent, selection of the scaling coefficient is required. We analyse several size-extensive approaches for this selection. Finally, we find that a composite approach, named OEP2-SOSh, based on a post-SCF rescaling of the correlation energy can yield high accuracy for many properties, being comparable with the most accurate OEP procedures previously reported in the literature but at substantially reduced computational effort.
Uniform magnetic fields in density-functional theory.
Tellgren, Erik I; Laestadius, Andre; Helgaker, Trygve; Kvaal, Simen; Teale, Andrew M
2018-01-14
We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional density functional theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term linear vector potential-DFT (LDFT), the basic variables are the density, the canonical momentum, and the paramagnetic contribution to the magnetic moment. Both a constrained-search formulation and a convex formulation in terms of Legendre-Fenchel transformations are constructed. Many theoretical issues in CDFT find simplified analogs in LDFT. We prove results concerning N-representability, Hohenberg-Kohn-like mappings, existence of minimizers in the constrained-search expression, and a restricted analog to gauge invariance. The issue of additivity of the energy over non-interacting subsystems, which is qualitatively different in LDFT and CDFT, is also discussed.
Lehtovaara, Lauri; Havu, Ville; Puska, Martti
2009-01-01
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite-element bases. Our mesh generation scheme, in which structured atomic meshes are merged to an unstructured molecular mesh, allows a highly nonuniform discretization of the space. Thus it is possible to represent the core and valence states using the same discretization scheme, i.e., no pseudopotentials or similar treatmen...
Electronic properties of B and Al doped graphane: A hybrid density functional study
Mapasha, R. E.; Igumbor, E.; Andriambelaza, N. F.; Chetty, N.
2018-04-01
Using a hybrid density functional theory approach parametrized by Heyd, Scuseria and Ernzerhof (HSE06 hybrid functional), we study the energetics, structural and electronic properties of a graphane monolayer substitutionally doped with the B (BCH) and Al (AlCH) atoms. The BCH defect can be integrated within a graphane monolayer at a relative low formation energy, without major structural distortions and symmetry breaking. The AlCH defect relaxes outward of the monolayer and breaks the symmetry. The density of states plots indicate that BCH doped graphane monolayer is a wide band gap semiconductor, whereas the AlCH defect introduces the spin dependent mid gap states at the vicinity of the Fermi level, revealing a metallic character with the pronounced magnetic features. We further examine the response of the Al dependent spin states on the multiple charge states doping. We find that the defect formation energy, structural and electronic properties can be altered via charge state modulation. The +1 charge doping opens an energy band gap of 1.75 eV. This value corresponds to the wavelength in the visible spectrum, suggesting an ideal material for solar cell absorbers. Our study fine tunes the graphane band gap through the foreign atom doping as well as via defect charge state modulation.
Basis convergence of range-separated density-functional theory.
Franck, Odile; Mussard, Bastien; Luppi, Eleonora; Toulouse, Julien
2015-02-21
Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N2, and H2O) with cardinal number X of the Dunning basis sets cc - p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.
Farzanehpour, Mehdi; Tokatly, Ilya; Nano-Bio Spectroscopy Group; ETSF Scientific Development Centre Team
2015-03-01
We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v-representable. Spanish Ministry of Economy and Competitiveness (Grant No. FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT578-13), COST Actions CM1204 (XLIC) and MP1306 (EUSpec).
Farzanehpour, M.; Tokatly, I. V.
2014-11-01
We present a rigorous formulation of the time-dependent density-functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v representable.
Bayesian error estimation in density-functional theory
DEFF Research Database (Denmark)
Mortensen, Jens Jørgen; Kaasbjerg, Kristen; Frederiksen, Søren Lund
2005-01-01
We present a practical scheme for performing error estimates for density-functional theory calculations. The approach, which is based on ideas from Bayesian statistics, involves creating an ensemble of exchange-correlation functionals by comparing with an experimental database of binding energies...
Wigner Function of Density Operator for Negative Binomial Distribution
International Nuclear Information System (INIS)
Xu Xinglei; Li Hongqi
2008-01-01
By using the technique of integration within an ordered product (IWOP) of operator we derive Wigner function of density operator for negative binomial distribution of radiation field in the mixed state case, then we derive the Wigner function of squeezed number state, which yields negative binomial distribution by virtue of the entangled state representation and the entangled Wigner operator
Density functional studies of molecular structures of N-methyl ...
Indian Academy of Sciences (India)
Density functional theory was applied to the calculation of molecular structures of N-methyl formamide (NMF), N,N-dimethyl formamide (DMF), and N,Ndimethyl acetamide (DMA). DFT calculations on NMF, DMF, and DMA were performed using a combination of the local functional of Vosko, Wilk, and Nusair (VWN) with the ...
Performance of density functional theory methods to describe ...
Indian Academy of Sciences (India)
Unknown
Abstract. The performance of three exchange and correlation density functionals, LDA, BLYP and B3LYP, with four basis sets is tested in three intramolecular hydrogen shift reactions. The best reaction and acti- vation energies come from the hybrid functional B3LYP with triple-ζ basis sets, when they are compared.
Density Functional Theory and Materials Modeling at Atomistic Length Scales
Directory of Open Access Journals (Sweden)
Swapan K. Ghosh
2002-04-01
Full Text Available Abstract: We discuss the basic concepts of density functional theory (DFT as applied to materials modeling in the microscopic, mesoscopic and macroscopic length scales. The picture that emerges is that of a single unified framework for the study of both quantum and classical systems. While for quantum DFT, the central equation is a one-particle Schrodinger-like Kohn-Sham equation, the classical DFT consists of Boltzmann type distributions, both corresponding to a system of noninteracting particles in the field of a density-dependent effective potential, the exact functional form of which is unknown. One therefore approximates the exchange-correlation potential for quantum systems and the excess free energy density functional or the direct correlation functions for classical systems. Illustrative applications of quantum DFT to microscopic modeling of molecular interaction and that of classical DFT to a mesoscopic modeling of soft condensed matter systems are highlighted.
Inclusion of Dispersion Effects in Density Functional Theory
DEFF Research Database (Denmark)
Møgelhøj, Andreas
In this thesis, applications and development will be presented within the field of van der Waals interactions in density functional theory. The thesis is based on the three projects: i) van der Waals interactions effect on the structure of liquid water at ambient conditions, ii) development...... lower first peak consistent with recent experiments, while the outer structure is completely smeared out. The water structures obtained from the ab initio van der Waals simulations clearly resemble high-density liquid water, whereas the PBE molecular dynamics simulation with equivalent computational...... setup resembles low-density liquid. Mixing the vdW-DF2 and the experimental low-density liquid in a 70/30% ratio gives agreement with experimental results. This is consistent with the bimodal picture of water. Also, in this thesis the BEEF-vdW exchange-correlation functional is presented based...
Polarization dependence of the spin-density-wave excitations in single-domain chromium
Energy Technology Data Exchange (ETDEWEB)
Boeni, P. [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Roessli, B. [Institut Max von Laue - Paul Langevin, 75 - Paris (France); Sternlieb, B.J. [Brookhaven (United States); Lorenzo, E. [Centre National de la Recherche Scientifique (CNRS), 38 - Grenoble (France); Werner, S.A. [Missouri (United States)
1997-09-01
A polarized neutron scattering experiment has been performed with a single-Q, single domain sample of chromium in a magnetic field of 4 T. It is confirmed that the longitudinal fluctuations are enhanced for small energy transfers and that the spin wave modes with {delta}S parallel to Q and {delta}S perpendicular to Q are similar. (author) 2 figs., 1 tab., 2 refs.
Correction of auto interaction in the formalism of the local spin density: molecular systems
International Nuclear Information System (INIS)
Figueiredo, S.K. de.
1987-01-01
The auto-insertion correction proposed by Perdew and Zunger is introduced in the multiple scattering. The orbital spin relaxation is analyzed and this model is applied to the molecules = CH 4 , SiH 4 , GeH 4 as well as for the molecular compound GaAs with seventeen atoms in the [1Ga4As12Ga] configuration. (A.C.A.S.) [pt
Relation between Characteristic Function of Density Operator and Tomogram
International Nuclear Information System (INIS)
Hong-Yi, Fan; Nian-Quan, Jiang
2009-01-01
In terms of the intermediate coordinate-momentum representation (Chin. Phys. Lett. 18 (2001) 850) and using the technique of integration within an ordered product of operators, we put the tomography theory into operator version. We reveal the new relation between the tomogram and the characteristic function of the density operator. The new expansion of the density operator in terms of the intermediate coordinate-momentum representation is also obtained. (general)
Time dependent density functional calculation of plasmon response in clusters
Wang, Feng; Zhang, Feng-Shou; Eric, Suraud
2003-02-01
We have introduced a theoretical scheme for the efficient description of the optical response of a cluster based on the time-dependent density functional theory. The practical implementation is done by means of the fully fledged time-dependent local density approximation scheme, which is solved directly in the time domain without any linearization. As an example we consider the simple Na2 cluster and compute its surface plasmon photoabsorption cross section, which is in good agreement with the experiments.
A temperature dependent tunneling study of the spin density wave gap in EuFe2As2 single crystals.
Dutta, Anirban; Anupam; Hossain, Z; Gupta, Anjan K
2013-09-18
We report temperature dependent scanning tunneling microscopy and spectroscopy measurements on single crystals of EuFe2As2 in the 15-292 K temperature range. The in situ cleaved crystals show atomic terraces with homogeneous tunnel spectra that correlate well with the spin density wave (SDW) transition at a temperature, TSDW ≈ 186 K. Above TSDW the local tunnel spectra show a small depression in the density of states (DOS) near the Fermi energy (EF). The gap becomes more pronounced upon entering the SDW state with a gap value ∼90 meV at 15 K. However, the zero bias conductance remains finite down to 15 K indicating a finite DOS at the EF in the SDW phase. Furthermore, no noticeable change is observed in the DOS at the antiferromagnetic ordering transition of Eu(2+) moments at 19 K.
Schuetrumpf, B.; Nazarewicz, W.; Reinhard, P.-G.
2017-08-01
Background: The central depression of nucleonic density, i.e., a reduction of density in the nuclear interior, has been attributed to many factors. For instance, bubble structures in superheavy nuclei are believed to be due to the electrostatic repulsion. In light nuclei, the mechanism behind the density reduction in the interior has been discussed in terms of shell effects associated with occupations of s orbits. Purpose: The main objective of this work is to reveal mechanisms behind the formation of central depression in nucleonic densities in light and heavy nuclei. To this end, we introduce several measures of the internal nucleonic density. Through the statistical analysis, we study the information content of these measures with respect to nuclear matter properties. Method: We apply nuclear density functional theory with Skyrme functionals. Using the statistical tools of linear least square regression, we inspect correlations between various measures of central depression and model parameters, including nuclear matter properties. We study bivariate correlations with selected quantities as well as multiple correlations with groups of parameters. Detailed correlation analysis is carried out for 34Si for which a bubble structure has been reported recently, 48Ca, and N =82 , 126, and 184 isotonic chains. Results: We show that the central depression in medium-mass nuclei is very sensitive to shell effects, whereas for superheavy systems it is firmly driven by the electrostatic repulsion. An appreciable semibubble structure in proton density is predicted for 294Og, which is currently the heaviest nucleus known experimentally. Conclusion: Our correlation analysis reveals that the central density indicators in nuclei below 208Pb carry little information on parameters of nuclear matter; they are predominantly driven by shell structure. On the other hand, in the superheavy nuclei there exists a clear relationship between the central nucleonic density and symmetry energy.
International Nuclear Information System (INIS)
Wolff, Andrew B.; Pesce, Lorenzo L.; Wu, Jim S.; Smart, L.R.; Medvecky, Michael J.; Haims, Andrew H.
2009-01-01
At our institution, fast spin-echo (FSE) proton density (PD) imaging is used to evaluate articular cartilage, while conventional spin-echo (CSE) T1-weighted sequences have been traditionally used to characterize meniscal pathology. We sought to determine if FSE PD-weighted sequences are equivalent to CSE T1-weighted sequences in the detection of meniscal tears, obviating the need to perform both sequences. We retrospectively reviewed the records of knee arthroscopies performed by two arthroscopy-focused surgeons from an academic medical center over a 2-year period. The preoperative MRI images were interpreted independently by two fellowship-trained musculoskeletal radiologists who graded the sagittal CSE T1 and FSE PD sequences at different sittings with grades 1-5, where 1 = normal meniscus, 2 = probable normal meniscus, 3 indeterminate, 4 = probable torn meniscus, and 5 = torn meniscus. Each meniscus was divided into an anterior and posterior half, and these halves were graded separately. Operative findings provided the gold standard. Receiver operating characteristic (ROC) analysis was performed to compare the two sequences. There were 131 tears in 504 meniscal halves. Using ROC analysis, the reader 1 area under curve for FSE PD was significantly better than CSE T1 (0.939 vs. 0.902, >95% confidence). For reader 2, the difference met good criteria for statistical non-inferiority but not superiority (0.913 for FSE PD and 0.908 for CSE T1; >95% non-inferiority for difference at most of -0.027). FSE PD-weighted sequences, using our institutional protocol, are not inferior to CSE T1-weighted sequences for the detection of meniscal tears and may be superior. (orig.)
Unidirectional spin density wave state in metallic (Sr1−xLax)2IrO4
Energy Technology Data Exchange (ETDEWEB)
Chen, Xiang; Schmehr, Julian L.; Islam, Zahirul; Porter, Zach; Zoghlin, Eli; Finkelstein, Kenneth; Ruff, Jacob P. C.; Wilson, Stephen D.
2018-01-09
Materials that exhibit both strong spin–orbit coupling and electron correlation effects are predicted to host numerous new electronic states. One prominent example is the Jeff = 1/2 Mott state in Sr2IrO4, where introducing carriers is predicted to manifest high temperature superconductivity analogous to the S=1/2 Mott state of La2CuO4. While bulk super- conductivity currently remains elusive, anomalous quasiparticle behaviors paralleling those in the cuprates such as pseudogap formation and the formation of a d-wave gap are observed upon electron-doping Sr2IrO4. Here we establish a magnetic parallel between electron-doped Sr2IrO4 and hole-doped La2CuO4 by unveiling a spin density wave state in electron-doped Sr2IrO4. Our magnetic resonant X-ray scattering data reveal the presence of an incom- mensurate magnetic state reminiscent of the diagonal spin density wave state observed in the monolayer cuprate (La1−xSrx)2CuO4. This link supports the conjecture that the quenched Mott phases in electron-doped Sr2IrO4 and hole-doped La2CuO4 support common competing electronic phases.
Density functional approach to the many-body problem : Key concepts and exact functionals
van Leeuwen, Robert
2003-01-01
We give an overview of the fundamental concepts of density functional theory. We give a careful discussion of the several density functionals and their differentiability properties. We show that for nondegenerate ground states we can calculate the necessary functional derivatives by means of linear
Real-time functional integral approach to the quantum disordered spin systems
International Nuclear Information System (INIS)
Kopec, T.K.
1989-01-01
In this paper the effect of randomness and frustration in the quantum Ising spin glass in a transverse field is studied by using the thermofield dynamics (TFD), the real time, finite temperature quantum field theory. It is shown that the method can be conveniently used for the averaging of the free energy of the system by completely avoiding the use of the n-replica trick. The effective dynamic Lagrangian for the disorder averaged causal, correlations and response Green functions is derived by functional integral approach. Furthermore, the properties of this Lagrangian are analyzed by the saddle point method which leads to the self-consistent equation for the spin glass order parameter
Luber, Sandra
2017-03-14
We describe the calculation of Raman optical activity (ROA) tensors from density functional perturbation theory, which has been implemented into the CP2K software package. Using the mixed Gaussian and plane waves method, ROA spectra are evaluated in the double-harmonic approximation. Moreover, an approach for the calculation of ROA spectra by means of density functional theory-based molecular dynamics is derived and used to obtain an ROA spectrum via time correlation functions, which paves the way for the calculation of ROA spectra taking into account anharmonicities and dynamic effects at ambient conditions.
Tunable spin-tunnel contacts to silicon using low-work-function ferromagnets
Min, Byoung-Chul; Motohashi, Kazunari; Lodder, Cock; Jansen, Ron
2006-10-01
Magnetic tunnel junctions have become ubiquitous components appearing in magnetic random-access memory, read heads of magnetic disk drives and semiconductor-based spin devices. Inserting a tunnel barrier has been key to achieving spin injection from ferromagnetic (FM) metals into GaAs, but spin injection into Si has remained elusive. We show that Schottky barrier formation leads to a huge conductivity mismatch of the FM tunnel contact and Si, which cannot be solved by the well-known method of adjusting the tunnel barrier thickness. We present a radically different approach for spin-tunnelling resistance control using low-work-function ferromagnets, inserted at the FM/tunnel barrier interface. We demonstrate that in this way the resistance-area (RA) product of FM/Al2O3/Si contacts can be tuned over eight orders of magnitude, while simultaneously maintaining a reasonable tunnel spin polarization. This raises prospects for Si-based spintronics and presents a new category of ferromagnetic materials for spin-tunnel contacts in low-RA-product applications.
Linking density functional and mode coupling models for supercooled liquids.
Premkumar, Leishangthem; Bidhoodi, Neeta; Das, Shankar P
2016-03-28
We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energy F[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicity transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.
Linking density functional and mode coupling models for supercooled liquids
Energy Technology Data Exchange (ETDEWEB)
Premkumar, Leishangthem; Bidhoodi, Neeta; Das, Shankar P. [School of Physical Sciences, Jawaharlal Nehru University, New Delhi 110067 (India)
2016-03-28
We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energy F[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicity transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.
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
On the evolution of the density probability density function in strongly self-gravitating systems
International Nuclear Information System (INIS)
Girichidis, Philipp; Konstandin, Lukas; Klessen, Ralf S.; Whitworth, Anthony P.
2014-01-01
The time evolution of the probability density function (PDF) of the mass density is formulated and solved for systems in free-fall using a simple approximate function for the collapse of a sphere. We demonstrate that a pressure-free collapse results in a power-law tail on the high-density side of the PDF. The slope quickly asymptotes to the functional form P V (ρ)∝ρ –1.54 for the (volume-weighted) PDF and P M (ρ)∝ρ –0.54 for the corresponding mass-weighted distribution. From the simple approximation of the PDF we derive analytic descriptions for mass accretion, finding that dynamically quiet systems with narrow density PDFs lead to retarded star formation and low star formation rates (SFRs). Conversely, strong turbulent motions that broaden the PDF accelerate the collapse causing a bursting mode of star formation. Finally, we compare our theoretical work with observations. The measured SFRs are consistent with our model during the early phases of the collapse. Comparison of observed column density PDFs with those derived from our model suggests that observed star-forming cores are roughly in free-fall.
Density functional theory in surface science and heterogeneous catalysis
DEFF Research Database (Denmark)
Nørskov, Jens Kehlet; Scheffler, M.; Toulhoat, H.
2006-01-01
Solid surfaces are used extensively as catalysts throughout the chemical industry, in the energy sector, and in environmental protection. Recently, density functional theory has started providing new insight into the atomic-scale mechanisms of heterogeneous catalysis, helping to interpret the large...... amount of experimental data gathered during the last decades. This article shows how density functional theory can be used to describe the state of the surface during reactions and the rate of catalytic reactions. It will also show how we are beginning to understand the variation in catalytic activity...
On Farmer's line, probability density functions, and overall risk
International Nuclear Information System (INIS)
Munera, H.A.; Yadigaroglu, G.
1986-01-01
Limit lines used to define quantitative probabilistic safety goals can be categorized according to whether they are based on discrete pairs of event sequences and associated probabilities, on probability density functions (pdf's), or on complementary cumulative density functions (CCDFs). In particular, the concept of the well-known Farmer's line and its subsequent reinterpretations is clarified. It is shown that Farmer's lines are pdf's and, therefore, the overall risk (defined as the expected value of the pdf) that they represent can be easily calculated. It is also shown that the area under Farmer's line is proportional to probability, while the areas under CCDFs are generally proportional to expected value
The next 16 higher spin currents and three-point functions in the large N = 4 holography
Energy Technology Data Exchange (ETDEWEB)
Ahn, Changhyun; Kim, Dong-gyu; Kim, Man Hea [Kyungpook National University, Department of Physics, Taegu (Korea, Republic of)
2017-08-15
By using the known operator product expansions (OPEs) between the lowest 16 higher spin currents of spins (1, (3)/(2), (3)/(2), (3)/(2), (3)/(2), 2,2,2,2,2,2, (5)/(2), (5)/(2), (5)/(2), (5)/(2), 3) in an extension of the large N = 4 linear superconformal algebra, one determines the OPEs between the lowest 16 higher spin currents in an extension of the large N = 4 nonlinear superconformal algebra for generic N and k. The Wolf space coset contains the group G = SU(N + 2) and the affine Kac-Moody spin 1 current has the level k. The next 16 higher spin currents of spins (2, (5)/(2), (5)/(2), (5)/(2), (5)/(2), 3,3,3,3,3,3, (7)/(2), (7)/(2), (7)/(2), (7)/(2), 4) arise in the above OPEs. The most general lowest higher spin 2 current in this multiplet can be determined in terms of affine Kac-Moody spin (1)/(2), 1 currents. By careful analysis of the zero mode (higher spin) eigenvalue equations, the three-point functions of bosonic higher spin 2, 3, 4 currents with two scalars are obtained for finite N and k. Furthermore, we also analyze the three-point functions of bosonic higher spin 2, 3, 4 currents in the extension of the large N = 4 linear superconformal algebra. It turns out that the three-point functions of higher spin 2, 3 currents in the two cases are equal to each other at finite N and k. Under the large (N, k) 't Hooft limit, the two descriptions for the three-point functions of higher spin 4 current coincide with each other. The higher spin extension of SO(4) Knizhnik Bershadsky algebra is described. (orig.)
Single-hole spectral function and spin-charge separation in the t-J model
Mishchenko, A. S.; Prokof'ev, N. V.; Svistunov, B. V.
2001-07-01
Worm algorithm Monte Carlo simulations of the hole Green function with subsequent spectral analysis were performed for 0.1hole spectral function in the thermodynamic limit. Spectral analysis reveals a δ-function-sharp quasiparticle peak at the lower edge of the spectrum that is incompatible with the power-law singularity and thus rules out the possibility of spin-charge separation in this parameter range. Spectral continuum features two peaks separated by a gap ~4÷5 t.
Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory
2017-01-01
Exact pieces of information on the adiabatic connection integrand, Wλ[ρ], which allows evaluation of the exchange-correlation energy of Kohn–Sham density functional theory, can be extracted from the leading terms in the strong coupling limit (λ → ∞, where λ is the strength of the electron–electron interaction). In this work, we first compare the theoretical prediction for the two leading terms in the strong coupling limit with data obtained via numerical implementation of the exact Levy functional in the simple case of two electrons confined in one dimension, confirming the asymptotic exactness of these two terms. We then carry out a first study on the incorporation of the Fermionic statistics at large coupling λ, both numerical and theoretical, confirming that spin effects enter at orders ∼e–√λ. PMID:29111724
Benchmark density functional theory calculations for nanoscale conductance
DEFF Research Database (Denmark)
Strange, Mikkel; Bækgaard, Iben Sig Buur; Thygesen, Kristian Sommer
2008-01-01
We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code...... in combination with maximally localized Wannier functions and the norm-conserving pseudopotential code SIESTA which applies an atomic orbital basis set. All calculations have been converged with respect to the supercell size and the number of k(parallel to) points in the surface plane. For all systems we find...
Bioinorganic Chemistry Modeled with the TPSSh Density Functional
DEFF Research Database (Denmark)
Kepp, Kasper Planeta
2008-01-01
In this work, the TPSSh density functional has been benchmarked against a test set of experimental structures and bond energies for 80 transition-metal-containing diatomics. It is found that the TPSSh functional gives structures of the same quality as other commonly used hybrid and nonhybrid...... functionals such as B3LYP and BP86. TPSSh gives a slope of 0.99 upon linear fitting to experimental bond energies, whereas B3LYP and BP86, representing 20% and 0% exact exchange, respectively, give linear fits with slopes of 0.91 and 1.07. Thus, TPSSh eliminates the large systematic component of the error...... promising density functional for use and further development within the field of bioinorganic chemistry....
KIDS Nuclear Energy Density Functional: 1st Application in Nuclei
Gil, Hana; Papakonstantinou, Panagiota; Hyun, Chang Ho; Oh, Yongseok
We apply the KIDS (Korea: IBS-Daegu-Sungkyunkwan) nuclear energy density functional model, which is based on the Fermi momentum expansion, to the study of properties of lj-closed nuclei. The parameters of the model are determined by the nuclear properties at the saturation density and theoretical calculations on pure neutron matter. For applying the model to the study of nuclei, we rely on the Skyrme force model, where the Skyrme force parameters are determined through the KIDS energy density functional. Solving Hartree-Fock equations, we obtain the energies per particle and charge radii of closed magic nuclei, namely, 16O, 28O, 40Ca, 48Ca, 60Ca, 90Zr, 132Sn, and 208Pb. The results are compared with the observed data and further improvement of the model is shortly mentioned.
A comparative study of the performance of some density functionals ...
Indian Academy of Sciences (India)
CH SRIDHAR REDDY
E-mail: mdpsc@uohyd.ac.in. MS received 30 January 2017; revised 9 April 2017; ... Electronic absorption; finite temperature; vibronic spectra; density functionals; Gaussian wave packet propagation. 1. Introduction. Electronic excitation of a molecule is always accompa- nied by vibrational excitations due to the differences in.
Density functional studies of molecular structures of N-methyl ...
Indian Academy of Sciences (India)
Administrator
studies. Sparse experimental data on the gas-phase geometry of DMF reported in the literature compares well with the DFT results on DMF. DFT emerges as a powerful method to calculate molecular structures. Keywords. Density functional theory; alkyl amides; molecular structure of alkyl amides; transition state search; ...
Performance of density functional theory methods to describe ...
Indian Academy of Sciences (India)
... Lecture Workshops · Refresher Courses · Symposia · Live Streaming. Home; Journals; Journal of Chemical Sciences; Volume 117; Issue 5. Performance of density functional theory methods to describe intramolecular hydrogen shifts. Nelly González-Rivas Andrés Cedillo. Volume 117 Issue 5 September 2005 pp 555-560 ...
Equilibrium time correlation functions in the low density limit
Beijeren, H. van; Lanford, O.E.; Lebowitz, J.L.; Spohn, H.
1980-01-01
We consider a system of hard spheres in thermal equilibrium. Using Lanford's result about the convergence of the solutions of the BBGKY hierarchy to the solutions of the Boltzmann hierarchy, we show that in the low-density limit (Boltzmann-Grad limit): (i) the total time correlation function is
Use of density functional theory in drug metabolism studies
DEFF Research Database (Denmark)
Rydberg, Patrik; Jørgensen, Flemming Steen; Olsen, Lars
2014-01-01
INTRODUCTION: The cytochrome P450 enzymes (CYPs) metabolize many drug compounds. They catalyze a wide variety of reactions, and potentially, a large number of different metabolites can be generated. Density functional theory (DFT) has, over the past decade, been shown to be a powerful tool...
Time-dependent quantum fluid density functional theory of hydrogen ...
Indian Academy of Sciences (India)
WINTEC
derived in our laboratory by combining density functional theory and quantum fluid dynamics in three- dimensional space. In continuation of the .... repulsion, electron-nuclear Coulomb attraction, ex- change and correlation interactions, ..... Eberly J H, Grobe R, Law C K and Su Q 1992 Adv. At. Mol. Opt. Phys. Suppl. 1 301. 8.
Density functional theory for chiral nematic liquid crystals
Belli, S.; Dussi, S.|info:eu-repo/dai/nl/372628885; Dijkstra, Marjolein|info:eu-repo/dai/nl/123538807; van Roij, R.|info:eu-repo/dai/nl/152978984
2014-01-01
Even though chiral nematic phases were the first liquid crystals experimentally observed more than a century ago, the origin of the thermodynamic stability of cholesteric states is still unclear. In this Rapid Communication we address the problem by means of a density functional theory for the
Theoretical study on β-aminoacroleine; Density functional theory ...
Indian Academy of Sciences (India)
Home; Journals; Journal of Chemical Sciences; Volume 124; Issue 3. Theoretical study on β-aminoacroleine; Density functional theory, atoms in molecules theory and natural bond orbitals studies. Heidar Raissi Mehdi Yoosefian Effat Moshfeghi Farzaneh Farzad. Volume 124 Issue 3 May 2012 pp 731-739 ...
The electron-propagator approach to conceptual density-functional ...
Indian Academy of Sciences (India)
Unknown
Abstract. Both electron propagator theory and density-functional theory provide conceptually useful information about chemical reactivity and, most especially, charge transfer. This paper elucidates the qualitative and quantitative links between the two theories, with emphasis on how the reactivity indica- tors of conceptual ...
A density functional study on the adsorption of hydrogen molecule ...
Indian Academy of Sciences (India)
An all-electron scalar relativistic calculation on the adsorption of hydrogen molecule onto small copper clusters has been performed by using density functional theory with the generalized gradient approximation (GGA) at PW91 level. Our results reveal that after adsorption of H2 molecule, the Cu-Cu interaction is ...
Time-dependent density functional theory for periodic systems
Kootstra, Freddie
2001-01-01
In this thesis the time-dependent version of density functional theory is described, which has been developed for crystalline non-metallic systems with periodicity in one to three dimensions. The application of this theory to the calculation of the optical reponse properties of a wide range of
Time-dependent quantum fluid density functional theory of hydrogen ...
Indian Academy of Sciences (India)
A time-dependent generalized non-linear Schrödinger equation (GNLSE) of motion was earlier derived in our laboratory by combining density functional theory and quantum fluid dynamics in threedimensional space. In continuation of the work reported previously, the GNLSE is applied to provide additional knowledge on ...
Density functional study of : Electronic and optical properties
Indian Academy of Sciences (India)
K C Bhamu
2017-06-20
Jun 20, 2017 ... the refractive index in zero frequency limits is 2.42. The absorption coefficient predicts the applicability of AgScO2 in solar cells and flat panel liquid crystal display as a transparent top window layer. Keywords. Density functional theory; band structure; optical properties. PACS Nos 71.15.Mb; 71.20.−b; 78.20.
Density functional studies of endosulphan and its interaction with ...
Indian Academy of Sciences (India)
action between endosulphan and amino acids employ- ing density functional methods. Two conformers of both α- and β-endosulphan were considered in the present study. Two amino acids, glycine and GABA were chosen, as they are known to be chief neurotrans- mitters in the central nervous system. It has been shown.
Dynamic behavior of chemical reactivity indices in density functional ...
Indian Academy of Sciences (India)
Dynamic behaviors of chemical concepts in density functional theory such as frontier orbitals (HOMO/LUMO), chemical potential, hardness, and electrophilicity index have been investigated in this work in the context of Bohn-Oppenheimer quantum molecular dynamics in association with molecular conformation changes.
Quantum chemical calculations of using density functional theory ...
Indian Academy of Sciences (India)
K RACKESH JAWAHER
2018-02-15
Feb 15, 2018 ... Quantum chemical calculations of Cr2O3/SnO2 using density functional theory method ... Quantum chemical calculations have been employed to study the molecular effects produced by. Cr2O3/SnO2 optimised structure. .... optical memory for emerging technologies in areas such as telecommunications ...
A density functional study on the adsorption of hydrogen molecule
Indian Academy of Sciences (India)
An all-electron scalar relativistic calculation on the adsorption of hydrogen molecule onto small copper clusters has been performed by using density functional theory with the generalized gradient approximation (GGA) at PW91 level. Our results reveal that after adsorption of H2 molecule, the Cu-Cu interaction is ...
A density functional study on the adsorption of hydrogen molecule ...
Indian Academy of Sciences (India)
Abstract. An all-electron scalar relativistic calculation on the adsorption of hydrogen molecule onto small copper clusters has been performed by using density functional theory with the generalized gradient approxi- mation (GGA) at PW91 level. Our results reveal that after adsorption of H2 molecule, the Cu–Cu interaction.
Density-functional theory of atoms and molecules
Parr, Robert G
1995-01-01
Provides an account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. This book contains a discussion of the chemical potential and its derivatives. It is intended for physicists, chemists, and advanced students in chemistry.
Density functional study of ferromagnetism in alkali metal thin films
Indian Academy of Sciences (India)
model (UJM), and it is argued that within LSDA or GGA, alkali metal thin films cannot be claimed to have an FM ground state. Relevance of these results to the experiments on transition metal-doped alkali metal thin films and bulk hosts are also discussed. Keywords. Alkali metal; thin films; magnetism; density functional ...
The electron-propagator approach to conceptual density-functional ...
Indian Academy of Sciences (India)
Both electron propagator theory and density-functional theory provide conceptually useful information about chemical reactivity and, most especially, charge transfer. This paper elucidates thequalitative and quantitative links between the two theories, with emphasis on how the reactivity indicators of conceptual ...
Density functional theory calculations of charge transport properties ...
Indian Academy of Sciences (India)
ZIRAN CHEN
2017-08-04
Aug 4, 2017 ... Density functional theory calculations of charge transport properties of 'plate-like' coronene topological structures. ZIRAN CHENa, ZHANRONG HEa, YOUHUI XUa and WENHAO YUb,∗. aDepartment of Architecture and Environment Engineering, Sichuan Vocational and Technical College, Suining,.
Reproducibility in density functional theory calculations of solids
DEFF Research Database (Denmark)
Lejaeghere, Kurt; Bihlmayer, Gustav; Björkman, Torbjörn
2016-01-01
The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We...
Semi-classical calculation of the spin-isospin response functions
International Nuclear Information System (INIS)
Chanfray, G.
1987-03-01
We present a semi-classical calculation of the nuclear response functions beyond the Thomas-Fermi approximation. We apply our formalism to the spin-isospin responses and show that the surface peaked h/2π corrections considerably decrease the ratio longitudinal/transverse as obtained through hadronic probes
Kvaal, Simen; Helgaker, Trygve
2015-11-14
The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.
Energy Technology Data Exchange (ETDEWEB)
NONE
1997-03-01
Development of high performance spin valves formed by amorphous magnetic layer and head-medium interface with nano-thickness molecular film for realizing an ultra-high density of 20 Gbit/in{sup 2} using contact recording. The giant magnetoresistance effect was investigated for spin valves using very thin amorphous magnetic layer. In amorphous-CoFeB/Cu/ Co spin valves, the maximum MR ratio of 6% was achieved at the thickness of the amorphous layer of 2 nm. The spin valves with the amorphous layer exhibit very good thermal stability. Design guideline for molecularly thin lubricant was established using newly derived lubrication equation considering lubricant porosity. Novel method for accurately measuring surface force due to molecularly thin lubricant was developed by using Michelson interferometry to detect cantilever displacement, which enabled two-dimensional transient force measurement. (NEDO)
Partovi-Azar, P.; Panahian Jand, S.; Kaghazchi, P.
2018-01-01
Edge termination of graphene nanoribbons is a key factor in determination of their physical and chemical properties. Here, we focus on nitrogen-terminated zigzag graphene nanoribbons resembling polyacrylonitrile-based carbon nanofibers (CNFs) which are widely studied in energy research. In particular, we investigate magnetic, electronic, and transport properties of these CNFs as functions of their widths using density-functional theory calculations together with the nonequilibrium Green's function method. We report on metallic behavior of all the CNFs considered in this study and demonstrate that the narrow CNFs show finite magnetic moments. The spin-polarized electronic states in these fibers exhibit similar spin configurations on both edges and result in spin-dependent transport channels in the narrow CNFs. We show that the partially filled nitrogen dangling-bond bands are mainly responsible for the ferromagnetic spin ordering in the narrow samples. However, the magnetic moment becomes vanishingly small in the case of wide CNFs where the dangling-bond bands fall below the Fermi level and graphenelike transport properties arising from the π orbitals are recovered. The magnetic properties of the CNFs as well as their stability have also been discussed in the presence of water molecules and the hexagonal boron nitride substrate.
Goldstein, G R
2001-01-01
Spin dependent fragmentation functions for heavy flavor quarks to fragment into heavy baryons are calculated in a quark-diquark model. The production of intermediate spin 1/2 and 3/2 excited states is explicity included. $\\Lambda_b$ , $\\Lambda_c$ and $\\Xi_c$ production rate and polarization at LEP energies are calculated and, where possible, compared with experiment. A different approach, also relying on a heavy quark-diquark model, is proposed for the small momentum transfer inclusive production of polarized heavy flavor hyperons. The predicted $\\Lambda_c$ polarization is roughly in agreement with experiment.
Dynamical correlation functions of the quadratic coupling spin-Boson model
Zheng, Da-Chuan; Tong, Ning-Hua
2017-06-01
The spin-boson model with quadratic coupling is studied using the bosonic numerical renormalization group method. We focus on the dynamical auto-correlation functions {C}O(ω ), with the operator \\hat{O} taken as {\\hat{{{σ }}}}x, {\\hat{{{σ }}}}z, and \\hat{X}, respectively. In the weak-coupling regime α index and X is the boson displacement operator. Close to the spin flip point, the high frequency peak of {C}{{{σ }}x}(ω ) is broadened significantly and the line shape changes qualitatively, showing enhanced dephasing at the spin flip point. Project supported by the National Key Basic Research Program of China (Grant No. 2012CB921704), the National Natural Science Foundation of China (Grant No. 11374362), the Fundamental Research Funds for the Central Universities, China, and the Research Funds of Renmin University of China (Grant No. 15XNLQ03).
Kaushal, Nitin; Herbrych, Jacek; Nocera, Alberto; Alvarez, Gonzalo; Moreo, Adriana; Reboredo, F. A.; Dagotto, Elbio
2017-10-01
Using the density matrix renormalization group technique we study the effect of spin-orbit coupling on a three-orbital Hubbard model in the (t2g) 4 sector and in one dimension. Fixing the Hund coupling to a robust value compatible with some multiorbital materials, we present the phase diagram varying the Hubbard U and spin-orbit coupling λ , at zero temperature. Our results are shown to be qualitatively similar to those recently reported using the dynamical mean-field theory in higher dimensions, providing a robust basis to approximate many-body techniques. Among many results, we observe an interesting transition from an orbital-selective Mott phase to an excitonic insulator with increasing λ at intermediate U . In the strong U coupling limit, we find a nonmagnetic insulator with an effective angular momentum 〈(Jeff)2〉≠0 near the excitonic phase, smoothly connected to the 〈(Jeff)2〉=0 regime. We also provide a list of quasi-one-dimensional materials where the physics discussed in this paper could be realized.
Efficient molecular density functional theory using generalized spherical harmonics expansions.
Ding, Lu; Levesque, Maximilien; Borgis, Daniel; Belloni, Luc
2017-09-07
We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theory. We consider the common system made of a rigid solute of arbitrary complexity immersed in a molecular solvent, both represented by molecules with interacting atomic sites and classical force fields. The molecular solvent density ρ(r,Ω) around the solute is a function of the position r≡(x,y,z) and of the three Euler angles Ω≡(θ,ϕ,ψ) describing the solvent orientation. The standard density functional, equivalent to the hypernetted-chain closure for the solute-solvent correlations in the liquid theory, is minimized with respect to ρ(r,Ω). The up-to-now very expensive angular convolution products are advantageously replaced by simple products between projections onto generalized spherical harmonics. The dramatic gain in speed of resolution enables to explore in a systematic way molecular solutes of up to nanometric sizes in arbitrary solvents and to calculate their solvation free energy and associated microscopic solvent structure in at most a few minutes. We finally illustrate the formalism by tackling the solvation of molecules of various complexities in water.
Recent advances in density functional methods, pt. 1-2
Chong, Delano P
1995-01-01
Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the
Thermodynamical transcription of density functional theory with minimum Fisher information
Nagy, Á.
2018-03-01
Ghosh, Berkowitz and Parr designed a thermodynamical transcription of the ground-state density functional theory and introduced a local temperature that varies from point to point. The theory, however, is not unique because the kinetic energy density is not uniquely defined. Here we derive the expression of the phase-space Fisher information in the GBP theory taking the inverse temperature as the Fisher parameter. It is proved that this Fisher information takes its minimum for the case of constant temperature. This result is consistent with the recently proven theorem that the phase-space Shannon information entropy attains its maximum at constant temperature.
Relations among several nuclear and electronic density functional reactivity indexes
Torrent-Sucarrat, Miquel; Luis, Josep M.; Duran, Miquel; Toro-Labbé, Alejandro; Solà, Miquel
2003-11-01
An expansion of the energy functional in terms of the total number of electrons and the normal coordinates within the canonical ensemble is presented. A comparison of this expansion with the expansion of the energy in terms of the total number of electrons and the external potential leads to new relations among common density functional reactivity descriptors. The formulas obtained provide explicit links between important quantities related to the chemical reactivity of a system. In particular, the relation between the nuclear and the electronic Fukui functions is recovered. The connection between the derivatives of the electronic energy and the nuclear repulsion energy with respect to the external potential offers a proof for the "Quantum Chemical le Chatelier Principle." Finally, the nuclear linear response function is defined and the relation of this function with the electronic linear response function is given.
Natural Units for Nuclear Energy Density Functional Theory
Energy Technology Data Exchange (ETDEWEB)
Kortelainen, Erno M [ORNL; Furnstahl, R. J. [Ohio State University; Nazarewicz, W. [University of Tennessee, Knoxville (UTK) & Oak Ridge National Laboratory (ORNL); Stoitsov, M. V. [University of Tennessee, Knoxville (UTK) & Oak Ridge National Laboratory (ORNL)
2010-01-01
Naive dimensional analysis based on chiral effective theory, when adapted to nuclear energy density functionals, prescribes natural units and a hierarchy of contributions that could be used to constrain fits of generalized functionals. By applying these units, a large sample of Skyrme parametrizations is examined for naturalness, which is signaled by dimensionless coupling constants of order one. The bulk of the parameters are found to be natural, with an underlying scale consistent with other determinations. Significant deviations from unity are associated with deficiencies in the corresponding terms of particular functionals or with an incomplete optimization procedure.
Best Probability Density Function for Random Sampled Data.
Jacobs, Donald J
2009-12-04
The maximum entropy method is a theoretically sound approach to construct an analytical form for the probability density function (pdf) given a sample of random events. In practice, numerical methods employed to determine the appropriate Lagrange multipliers associated with a set of moments are generally unstable in the presence of noise due to limited sampling. A robust method is presented that always returns the best pdf, where tradeoff in smoothing a highly varying function due to noise can be controlled. An unconventional adaptive simulated annealing technique, called funnel diffusion, determines expansion coefficients for Chebyshev polynomials in the exponential function.
Best Probability Density Function for Random Sampled Data
Directory of Open Access Journals (Sweden)
Donald J. Jacobs
2009-12-01
Full Text Available The maximum entropy method is a theoretically sound approach to construct an analytical form for the probability density function (pdf given a sample of random events. In practice, numerical methods employed to determine the appropriate Lagrange multipliers associated with a set of moments are generally unstable in the presence of noise due to limited sampling. A robust method is presented that always returns the best pdf, where tradeoff in smoothing a highly varying function due to noise can be controlled. An unconventional adaptive simulated annealing technique, called funnel diffusion, determines expansion coefficients for Chebyshev polynomials in the exponential function.
Three Point Functions in Higher Spin AdS3 Holography with 1/N Corrections
Directory of Open Access Journals (Sweden)
Yasuaki Hikida
2017-10-01
Full Text Available We examine three point functions with two scalar operators and a higher spin current in 2d W N minimal model to the next non-trivial order in 1 / N expansion. The minimal model was proposed to be dual to a 3d higher spin gauge theory, and 1 / N corrections should be interpreted as quantum effects in the dual gravity theory. We develop a simple and systematic method to obtain three point functions by decomposing four point functions of scalar operators with Virasoro conformal blocks. Applying the method, we reproduce known results at the leading order in 1 / N and obtain new ones at the next leading order. As confirmation, we check that our results satisfy relations among three point functions conjectured before.
General framework for fluctuating dynamic density functional theory
Durán-Olivencia, Miguel A.; Yatsyshin, Peter; Goddard, Benjamin D.; Kalliadasis, Serafim
2017-12-01
We introduce a versatile bottom-up derivation of a formal theoretical framework to describe (passive) soft-matter systems out of equilibrium subject to fluctuations. We provide a unique connection between the constituent-particle dynamics of real systems and the time evolution equation of their measurable (coarse-grained) quantities, such as local density and velocity. The starting point is the full Hamiltonian description of a system of colloidal particles immersed in a fluid of identical bath particles. Then, we average out the bath via Zwanzig’s projection-operator techniques and obtain the stochastic Langevin equations governing the colloidal-particle dynamics. Introducing the appropriate definition of the local number and momentum density fields yields a generalisation of the Dean-Kawasaki (DK) model, which resembles the stochastic Navier-Stokes description of a fluid. Nevertheless, the DK equation still contains all the microscopic information and, for that reason, does not represent the dynamical law of observable quantities. We address this controversial feature of the DK description by carrying out a nonequilibrium ensemble average. Adopting a natural decomposition into local-equilibrium and nonequilibrium contribution, where the former is related to a generalised version of the canonical distribution, we finally obtain the fluctuating-hydrodynamic equation governing the time-evolution of the mesoscopic density and momentum fields. Along the way, we outline the connection between the ad hoc energy functional introduced in previous DK derivations and the free-energy functional from classical density-functional theory. The resultant equation has the structure of a dynamical density-functional theory (DDFT) with an additional fluctuating force coming from the random interactions with the bath. We show that our fluctuating DDFT formalism corresponds to a particular version of the fluctuating Navier-Stokes equations, originally derived by Landau and Lifshitz
Husowitz, B; Talanquer, V
2007-02-07
Density functional theory is used to explore the solvation properties of a spherical solute immersed in a supercritical diatomic fluid. The solute is modeled as a hard core Yukawa particle surrounded by a diatomic Lennard-Jones fluid represented by two fused tangent spheres using an interaction site approximation. The authors' approach is particularly suitable for thoroughly exploring the effect of different interaction parameters, such as solute-solvent interaction strength and range, solvent-solvent long-range interactions, and particle size, on the local solvent structure and the solvation free energy under supercritical conditions. Their results indicate that the behavior of the local coordination number in homonuclear diatomic fluids follows trends similar to those reported in previous studies for monatomic fluids. The local density augmentation is particularly sensitive to changes in solute size and is affected to a lesser degree by variations in the solute-solvent interaction strength and range. The associated solvation free energies exhibit a nonmonotonous behavior as a function of density for systems with weak solute-solvent interactions. The authors' results suggest that solute-solvent interaction anisotropies have a major influence on the nature and extent of local solvent density inhomogeneities and on the value of the solvation free energies in supercritical solutions of heteronuclear molecules.
Steady-State Density Functional Theory for Finite Bias Conductances.
Stefanucci, G; Kurth, S
2015-12-09
In the framework of density functional theory, a formalism to describe electronic transport in the steady state is proposed which uses the density on the junction and the steady current as basic variables. We prove that, in a finite window around zero bias, there is a one-to-one map between the basic variables and both local potential on as well as bias across the junction. The resulting Kohn-Sham system features two exchange-correlation (xc) potentials, a local xc potential, and an xc contribution to the bias. For weakly coupled junctions the xc potentials exhibit steps in the density-current plane which are shown to be crucial to describe the Coulomb blockade diamonds. At small currents these steps emerge as the equilibrium xc discontinuity bifurcates. The formalism is applied to a model benzene junction, finding perfect agreement with the orthodox theory of Coulomb blockade.
Stability criterion for superfluidity based on the density spectral function
Watabe, Shohei; Kato, Yusuke
2013-12-01
We study a stability criterion hypothesis for superfluids expressed in terms of the local density spectral function In(r,ω) that is applicable to both homogeneous and inhomogeneous systems. We evaluate the local density spectral function in the presence of a one-dimensional repulsive or attractive external potential within Bogoliubov theory, using solutions for the tunneling problem. We also evaluate the local density spectral function using an orthogonal basis, and calculate the autocorrelation function Cn(r,t). When superfluids in a d-dimensional system flow below a threshold, In(r,ω)∝ωd holds in the low-energy regime and Cn(r,t)∝1/td+1 holds in the long-time regime. However, when superfluids flow with the critical current, In(r,ω)∝ωβ holds in the low-energy regime and Cn(r,t)∝1/tβ+1 holds in the long-time regime with β
Open-system Kohn-Sham density functional theory.
Zhou, Yongxi; Ernzerhof, Matthias
2012-03-07
A simple model for electron transport through molecules is provided by the source-sink potential (SSP) method [F. Goyer, M. Ernzerhof, and M. Zhuang, J. Chem. Phys. 126, 144104 (2007)]. In SSP, the boundary conditions of having an incoming and outgoing electron current are enforced through complex potentials that are added to the Hamiltonian. Depending on the sign of the imaginary part of the potentials, current density is generated or absorbed. In this way, a finite system can be used to model infinite molecular electronic devices. The SSP has originally been developed for the Hückel method and subsequently it has been extended [F. Goyer and M. Ernzerhof, J. Chem. Phys. 134, 174101 (2011)] to the Hubbard model. Here we present a step towards its generalization for first-principles electronic structure theory methods. In particular, drawing on our earlier work, we discuss a new generalized density functional theory for complex non-Hermitian Hamiltonians. This theory enables us to combine SSP and Kohn-Sham theory to obtain a method for the description of open systems that exchange current density with their environment. Similarly, the Hartree-Fock method is extended to the realm of non-Hermitian, SSP containing Hamiltonians. As a proof of principle, we present the first applications of complex-density functional theory (CODFT) as well as non-Hermitian Hartree-Fock theory to electron transport through molecules. © 2012 American Institute of Physics
Extending density functional embedding theory for covalently bonded systems.
Yu, Kuang; Carter, Emily A
2017-12-19
Quantum embedding theory aims to provide an efficient solution to obtain accurate electronic energies for systems too large for full-scale, high-level quantum calculations. It adopts a hierarchical approach that divides the total system into a small embedded region and a larger environment, using different levels of theory to describe each part. Previously, we developed a density-based quantum embedding theory called density functional embedding theory (DFET), which achieved considerable success in metals and semiconductors. In this work, we extend DFET into a density-matrix-based nonlocal form, enabling DFET to study the stronger quantum couplings between covalently bonded subsystems. We name this theory density-matrix functional embedding theory (DMFET), and we demonstrate its performance in several test examples that resemble various real applications in both chemistry and biochemistry. DMFET gives excellent results in all cases tested thus far, including predicting isomerization energies, proton transfer energies, and highest occupied molecular orbital-lowest unoccupied molecular orbital gaps for local chromophores. Here, we show that DMFET systematically improves the quality of the results compared with the widely used state-of-the-art methods, such as the simple capped cluster model or the widely used ONIOM method.
Density-functional calculations for rare-earth atoms and ions
Energy Technology Data Exchange (ETDEWEB)
Forstreuter, J.; Steinbeck, L.; Richter, M.; Eschrig, H. [Technische Universitaet Dresden, MPG-Arbeitsgruppe Elektronensysteme, D-01062 Dresden (Germany)
1997-04-01
Relativistic local-spin-density (RLSD) and self-interaction-corrected (SIC) RLSD calculations were performed for the whole series of the rare-earth elements. Ionization potentials and radial expectation values with 4f wave functions were calculated. Improvement on nearly all quantities is found for SIC calculations. Comparison with other calculational methods shows that for a description of rare-earth elements SIC-RLSD competes well in accuracy with all of them, including the most accurate quantum-chemical approach. This is important since the SIC calculation has the advantage of being suited for a description of localized f states in solids with a comparatively moderate effort. {copyright} {ital 1997} {ital The American Physical Society}
Density functional theory study of skyrmion pinning by atomic defects in MnSi
Choi, Hong Chul; Lin, Shi-Zeng; Zhu, Jian-Xin
2016-03-01
A magnetic skyrmion observed experimentally in chiral magnets is a topologically protected spin texture. For their unique properties, such as high mobility under current drive, skyrmions have a huge potential for applications in next-generation spintronic devices. Defects naturally occurring in magnets have profound effects on the static and dynamical properties of skyrmions. In this work we study the effect of an atomic defect on a skyrmion by performing the first-principles calculations within the density functional theory, taking MnSi as an example. By substituting one site of Mn or Si with different elements, we can tune the pinning energy. The effects of pinning by an atomic defect can be understood qualitatively within a phenomenological model.
Analyzing the financial crisis using the entropy density function
Oh, Gabjin; Kim, Ho-yong; Ahn, Seok-Won; Kwak, Wooseop
2015-02-01
The risk that is created by nonlinear interactions among subjects in economic systems is assumed to increase during an abnormal state of a financial market. Nevertheless, investigating the systemic risk in financial markets following the global financial crisis is not sufficient. In this paper, we analyze the entropy density function in the return time series for several financial markets, such as the S&P500, KOSPI, and DAX indices, from October 2002 to December 2011 and analyze the variability in the entropy value over time. We find that the entropy density function of the S&P500 index during the subprime crisis exhibits a significant decrease compared to that in other periods, whereas the other markets, such as those in Germany and Korea, exhibit no significant decrease during the market crisis. These findings demonstrate that the S&P500 index generated a regular pattern in the return time series during the financial crisis.
A J matrix engine for density functional theory calculations
International Nuclear Information System (INIS)
White, C.A.; Head-Gordon, M.
1996-01-01
We introduce a new method for the formation of the J matrix (Coulomb interaction matrix) within a basis of Cartesian Gaussian functions, as needed in density functional theory and Hartree endash Fock calculations. By summing the density matrix into the underlying Gaussian integral formulas, we have developed a J matrix open-quote open-quote engine close-quote close-quote which forms the exact J matrix without explicitly forming the full set of two electron integral intermediates. Several precomputable quantities have been identified, substantially reducing the number of floating point operations and memory accesses needed in a J matrix calculation. Initial timings indicate a speedup of greater than four times for the (pp parallel pp) class of integrals with speedups increasing to over ten times for (ff parallel ff) integrals. copyright 1996 American Institute of Physics
Covariance analysis for energy density functionals and instabilities
International Nuclear Information System (INIS)
Roca-Maza, X; Colò, G; Paar, N
2015-01-01
We present the covariance analysis of two successful nuclear energy density functionals (EDFs), (i) a non-relativistic Skyrme functional built from a zero-range effective interaction, and (ii) a relativistic nuclear EDF based on density dependent meson–nucleon couplings. The covariance analysis is a useful tool for understanding the limitations of a model, the correlations between observables and the statistical errors. We show, for our selected test nucleus 208 Pb, that when the constraint on a property A included in the fit is relaxed, correlations with other observables B become larger; on the other hand, when a strong constraint is imposed on A, the correlations with other properties become very small. We also provide a brief review, partly connected with the covariance analysis, of some instabilities displayed by several EDFs currently used in nuclear physics. (paper)
What Density Functional Theory could do for Quantum Information
Mattsson, Ann
2015-03-01
The Hohenberg-Kohn theorem of Density Functional Theory (DFT), and extensions thereof, tells us that all properties of a system of electrons can be determined through their density, which uniquely determines the many-body wave-function. Given access to the appropriate, universal, functionals of the density we would, in theory, be able to determine all observables of any electronic system, without explicit reference to the wave-function. On the other hand, the wave-function is at the core of Quantum Information (QI), with the wave-function of a set of qubits being the central computational resource in a quantum computer. While there is seemingly little overlap between DFT and QI, reliance upon observables form a key connection. Though the time-evolution of the wave-function and associated phase information is fundamental to quantum computation, the initial and final states of a quantum computer are characterized by observables of the system. While observables can be extracted directly from a system's wave-function, DFT tells us that we may be able to intuit a method for extracting them from its density. In this talk, I will review the fundamentals of DFT and how these principles connect to the world of QI. This will range from DFT's utility in the engineering of physical qubits, to the possibility of using it to efficiently (but approximately) simulate Hamiltonians at the logical level. The apparent paradox of describing algorithms based on the quantum mechanical many-body wave-function with a DFT-like theory based on observables will remain a focus throughout. The ultimate goal of this talk is to initiate a dialog about what DFT could do for QI, in theory and in practice. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.
A NEW METHOD FOR EXTRACTING SPIN-DEPENDENT NEUTRON STRUCTURE FUNCTIONS FROM NUCLEAR DATA
Energy Technology Data Exchange (ETDEWEB)
Kahn, Y.F.; Melnitchouk, W.
2009-01-01
High-energy electrons are currently the best probes of the internal structure of nucleons (protons and neutrons). By collecting data on electrons scattering off light nuclei, such as deuterium and helium, one can extract structure functions (SFs), which encode information about the quarks that make up the nucleon. Spin-dependent SFs, which depend on the relative polarization of the electron beam and the target nucleus, encode quark spins. Proton SFs can be measured directly from electron-proton scattering, but those of the neutron must be extracted from proton data and deuterium or helium-3 data because free neutron targets do not exist. At present, there is no reliable method for accurately determining spin-dependent neutron SFs in the low-momentum-transfer regime, where nucleon resonances are prominent and the functions are not smooth. The focus of this study was to develop a new method for extracting spin-dependent neutron SFs from nuclear data. An approximate convolution formula for nuclear SFs reduces the problem to an integral equation, for which a recursive solution method was designed. The method was then applied to recent data from proton and deuterium scattering experiments to perform a preliminary extraction of spin-dependent neutron SFs in the resonance region. The extraction method was found to reliably converge for arbitrary test functions, and the validity of the extraction from data was verifi ed using a Bjorken integral, which relates integrals of SFs to a known quantity. This new information on neutron structure could be used to assess quark-hadron duality for the neutron, which requires detailed knowledge of SFs in all kinematic regimes.
Spin polarization in high density quark matter under a strong external magnetic field
DEFF Research Database (Denmark)
Tsue, Yasuhiko; Da Providência, João; Providência, Constança
2016-01-01
In high density quark matter under a strong external magnetic field, possible phases are investigated by using the two-flavor Nambu-Jona-Lasinio (NJL) model with tensor-type four-point interaction between quarks, as well as the axial-vector-type four-point interaction. In the tensor-type interact......In high density quark matter under a strong external magnetic field, possible phases are investigated by using the two-flavor Nambu-Jona-Lasinio (NJL) model with tensor-type four-point interaction between quarks, as well as the axial-vector-type four-point interaction. In the tensor...... phase appears in the wide range of the quark chemical potential. In both the interactions, the quark mass in zero and small chemical potential regions increases which indicates that the chiral symmetry breaking is enhanced, namely the magnetic catalysis occurs....
Buckled graphene: A model study based on density functional theory
Khan, Yasser
2010-09-01
We make use of ab initio calculations within density functional theory to investigate the influence of buckling on the electronic structure of single layer graphene. Our systematic study addresses a wide range of bond length and bond angle variations in order to obtain insights into the energy scale associated with the formation of ripples in a graphene sheet. © 2010 Elsevier B.V. All rights reserved.
Green's function based density estimation
Energy Technology Data Exchange (ETDEWEB)
Kovesarki, Peter; Brock, Ian C.; Nuncio Quiroz, Adriana Elizabeth [Physikalisches Institut, Universitaet Bonn (Germany)
2012-07-01
A method was developed based on Green's function identities to estimate probability densities. This can be used for likelihood estimations and for binary classifications. It offers several advantages over neural networks, boosted decision trees and other, regression based classifiers. For example, it is less prone to overtraining, and it is much easier to combine several samples. Some capabilities are demonstrated using ATLAS data.
Density functional theory calculations of charge transport properties ...
Indian Academy of Sciences (India)
In this paper, we used density functional theory (DFT) at the M06-2X/6−31+G(d) level to compute the charge transport rates of nine coronene topological structures. The results show that the energy gap of these nine coronene derivatives is in the range 2.90–3.30 eV, falling into the organic semiconductor category. The size ...
Density functional theory studies of transition metal nanoparticles in catalysis
DEFF Research Database (Denmark)
Greeley, Jeffrey Philip; Rankin, Rees; Zeng, Zhenhua
2013-01-01
Periodic Density Functional Theory calculations are capable of providing powerful insights into the structural, energetics, and electronic phenomena that underlie heterogeneous catalysis on transition metal nanoparticles. Such calculations are now routinely applied to single crystal metal surfaces...... and electrocatalysis, in which single crystal models are combined with Wulff construction-based ideas to produce descriptions of average nanocatalyst behavior. Then, I will proceed to describe explicitly DFT-based descriptions of catalysis on truly nanosized particles (
Energy-Pressure-Velocity Filtered Mass Density Function
Nik, Mehdi B.; Givi, Peyman; Madnia, Cyrus; Pope, Stephen B.
2010-11-01
A new methodology termed "energy-pressure-velocity filtered mass density function" (EPV-FMDF) is developed for large eddy simulation of high speed turbulent flows. This is an extension of the previously developed "velocity filtered density function" (V-FDF) method [1] in low speed flows. To account for the effect of compressibility, the formulation includes two additional thermodynamic variables: the pressure and the internal energy. This is the most general form of the FDF for high speed flow simulations. The EPV-FMDF is obtained by solving its transport equation, in which the effects of convection appear in a closed form. The unclosed terms are modeled in a fashion similar to that in RANS-PDF methods. The modeled EPV-FMDF transport equation is solved by a Lagrangian Monte Carlo method and is employed for LES of a temporally developing mixing layer at several values of the convective Mach number. The predicted results are assessed by comparison with direct numerical simulation (DNS) data.[4pt] [1] Gicquel, L. Y. M., Givi, P., Jaberi, F. A., and Pope, S. B., Velocity Filtered Density Function for Large Eddy Simulation of Turbulent Flows, Phys. Fluids, 14 (3):1196-1213 (2002).
Time-dependent density-functional theory concepts and applications
Ullrich, Carsten A
2011-01-01
Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost.This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature. The book begins with a s
Formation energies of rutile metal dioxides using density functional theory
DEFF Research Database (Denmark)
Martinez, Jose Ignacio; Hansen, Heine Anton; Rossmeisl, Jan
2009-01-01
We apply standard density functional theory at the generalized gradient approximation (GGA) level to study the stability of rutile metal oxides. It is well known that standard GGA exchange and correlation in some cases is not sufficient to address reduction and oxidation reactions. Especially......, Ge, Ti, Cr, Nb, W, Mo, and V, using the electrochemical series as reference. The mean absolute error of the formation energy is 0.29 eV using the revised Perdew-Burke-Ernzerhof (PBE) GGA functional. We believe that the reason for the success is due to the reference level being H-2 and H2O and not O-2...
International Nuclear Information System (INIS)
Franco-Pérez, Marco; Ayers, Paul W.; Gázquez, José L.; Vela, Alberto
2015-01-01
We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model
New Skyrme energy density functional for a better description of the Gamow–Teller resonance
International Nuclear Information System (INIS)
Roca-Maza, X; Colò, G; Sagawa, H
2013-01-01
We present a new Skyrme energy density functional named SAMi [1]. This interaction has been accurately calibrated to reproduce properties of doubly magic nuclei and infinite nuclear matter. The novelties introduced in the model and fitting protocol of SAMi are crucial for a better description of the Gamow–Teller resonance (GTR). Those are, on the one hand, the two-component spin–orbit potential needed for describing different proton high-angular momentum spin–orbit splittings and, on the other hand, the careful description of the empirical hierarchy and positive values found in previous analysis of the spin (G 0 ) and spin–isospin (G 0 ′) Landau–Migdal parameters: 0 0 0 ′, a feature that many of the available Skyrme forces fail to reproduce. When employed within the self-consistent Hartree–Fock plus random phase approximation, SAMi produces results on ground and excited state nuclear properties that are in good agreement with experimental findings. This is true not only for the GTR, but also for the spin dipole resonance and the isobaric analogue resonance as well as for the non-charge-exchange isoscalar giant monopole and isovector giant dipole and quadrupole resonances. (paper)
Anero, Jesús G; Español, Pep; Tarazona, Pedro
2013-07-21
We present a generalization of Density Functional Theory (DFT) to non-equilibrium non-isothermal situations. By using the original approach set forth by Gibbs in his consideration of Macroscopic Thermodynamics (MT), we consider a Functional Thermo-Dynamics (FTD) description based on the density field and the energy density field. A crucial ingredient of the theory is an entropy functional, which is a concave functional. Therefore, there is a one to one connection between the density and energy fields with the conjugate thermodynamic fields. The connection between the three levels of description (MT, DFT, FTD) is clarified through a bridge theorem that relates the entropy of different levels of description and that constitutes a generalization of Mermin's theorem to arbitrary levels of description whose relevant variables are connected linearly. Although the FTD level of description does not provide any new information about averages and correlations at equilibrium, it is a crucial ingredient for the dynamics in non-equilibrium states. We obtain with the technique of projection operators the set of dynamic equations that describe the evolution of the density and energy density fields from an initial non-equilibrium state towards equilibrium. These equations generalize time dependent density functional theory to non-isothermal situations. We also present an explicit model for the entropy functional for hard spheres.
Linear density response function in the projector augmented wave method
DEFF Research Database (Denmark)
Yan, Jun; Mortensen, Jens Jørgen; Jacobsen, Karsten Wedel
2011-01-01
We present an implementation of the linear density response function within the projector-augmented wave method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response function is represented in plane waves while the single...... functions of Si, C, SiC, AlP, and GaAs compare well with previous calculations. While optical properties of semiconductors, in particular excitonic effects, are generally not well described by ALDA, we obtain excellent agreement with experiments for the surface loss function of graphene and the Mg(0001......) surface with plasmon energies deviating by less than 0.2 eV. Finally, the method is applied to study the influence of substrates on the plasmon excitations in graphene....
Density Functional Methods for Shock Physics and High Energy Density Science
Desjarlais, Michael
2017-06-01
Molecular dynamics with density functional theory has emerged over the last two decades as a powerful and accurate framework for calculating thermodynamic and transport properties with broad application to dynamic compression, high energy density science, and warm dense matter. These calculations have been extensively validated against shock and ramp wave experiments, are a principal component of high-fidelity equation of state generation, and are having wide-ranging impacts on inertial confinement fusion, planetary science, and shock physics research. In addition to thermodynamic properties, phase boundaries, and the equation of state, one also has access to electrical conductivity, thermal conductivity, and lower energy optical properties. Importantly, all these properties are obtained within the same theoretical framework and are manifestly consistent. In this talk I will give a brief history and overview of molecular dynamics with density functional theory and its use in calculating a wide variety of thermodynamic and transport properties for materials ranging from ambient to extreme conditions and with comparisons to experimental data. I will also discuss some of the limitations and difficulties, as well as active research areas. Sandia is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.
Foronda, F R; Lang, F; Möller, J S; Lancaster, T; Boothroyd, A T; Pratt, F L; Giblin, S R; Prabhakaran, D; Blundell, S J
2015-01-09
Although muon spin relaxation is commonly used to probe local magnetic order, spin freezing, and spin dynamics, we identify an experimental situation in which the measured response is dominated by an effect resulting from the muon-induced local distortion rather than the intrinsic behavior of the host compound. We demonstrate this effect in some quantum spin ice candidate materials Pr(2)B(2)O(7) (B=Sn, Zr, Hf), where we detect a static distribution of magnetic moments that appears to grow on cooling. Using density functional theory we show how this effect can be explained via a hyperfine enhancement arising from a splitting of the non-Kramers doublet ground states on Pr ions close to the muon, which itself causes a highly anisotropic distortion field. We provide a quantitative relationship between this effect and the measured temperature dependence of the muon relaxation and discuss the relevance of these observations to muon experiments in other magnetic materials.
Recent developments in LIBXC - A comprehensive library of functionals for density functional theory
Lehtola, Susi; Steigemann, Conrad; Oliveira, Micael J. T.; Marques, Miguel A. L.
2018-01-01
LIBXC is a library of exchange-correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, LIBXC is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.
Green’s functions for spin boson systems: Beyond conventional perturbation theories
Energy Technology Data Exchange (ETDEWEB)
Liu, Junjie [State Key Laboratory of Surface Physics and Department of Physics, Fudan University, Shanghai 200433 (China); Xu, Hui [Collaborative Innovation Center of Advanced Microstructures, Fudan University, Shanghai 200433 (China); Wu, Chang-Qin [State Key Laboratory of Surface Physics and Department of Physics, Fudan University, Shanghai 200433 (China); Collaborative Innovation Center of Advanced Microstructures, Fudan University, Shanghai 200433 (China)
2016-12-20
Unraveling general properties of Green’s functions of quantum dissipative systems is of both experimental relevance and theoretical interest. Here, we study the spin-boson model as a prototype. By utilizing the Majorana-fermion representation together with the polaron transformation, we establish a theoretical approach to analyze Green’s functions of the spin-boson model. In contrast to conventional perturbation theories either in the tunneling energy or in the system-bath coupling strength, the proposed scheme gives reliable results over wide regimes of the coupling strength, bias, as well as temperature. To demonstrate the utility of the approach, we consider the susceptibility as well as the symmetrized spin correlation function (SSCF) which can be expressed in terms of Green’s functions. Thorough investigations are made on systems embedded in Ohmic or sub-Ohmic bosonic baths. We found the so-obtained SSCF is the same as that of the non-interacting blip approximation (NIBA) in unbiased systems while it is applicable for a wider range of temperature in the biased systems compared with the NIBA. We also show that a previous perturbation result is recovered as a weak coupling limit of the so-obtained SSCF. Furthermore, by studying the quantum criticality of the susceptibility, we confirm the validity of the quantum-to-classical mapping in the whole sub-Ohmic regime.
Spin wave spectrum of magnetic nanotubes
International Nuclear Information System (INIS)
Gonzalez, A.L.; Landeros, P.; Nunez, Alvaro S.
2010-01-01
We investigate the spin wave spectra associated to a vortex domain wall confined within a ferromagnetic nanotube. Basing our study upon a simple model for the energy functional we obtain the dispersion relation, the density of states and dissipation induced life-times of the spin wave excitations in presence of a magnetic domain wall. Our aim is to capture the basics spin wave physics behind the geometrical confinement of nobel magnetic textures.
Energy Technology Data Exchange (ETDEWEB)
Reddy, L; Alberts, H L; Prinsloo, A R E; Strydom, A M, E-mail: hermana@uj.ac.z [Department of Physics, University of Johannesburg, PO Box 524, Auckland Park, 2006 (South Africa)
2010-01-01
An analysis of experimental data on the electrical resistivity, Hall coefficient and electronic specific heat coefficient of a quantum critical (Cr{sub 86}Ru{sub 14}){sub 1-x}V{sub x} alloy system, is reported. The results give information on the role of spin-density-wave effects on the zero temperature relationships between these physical properties.
The Deuteron Spin-dependent Structure Function $g^{d}_1$ and its First Moment
Alexakhin, V.Yu.; Alexeev, G.D.; Alexeev, M.; Amoroso, A.; Balestra, F.; Ball, J.; Barth, J.; Baum, G.; Becker, M.; Bedfer, Y.; Bernet, C.; Bertini, R.; Bettinelli, M.; Birsa, R.; Bisplinghoff, J.; Bordalo, P.; Bradamante, F.; Bressan, A.; Brona, G.; Burtin, E.; Bussa, M.P.; Bytchkov, V.N.; Chapiro, A.; Cicuttin, A.; Colantoni, M.; Colavita, A.A.; Costa, S.; Crespo, M.L.; d'Hose, N.; Dalla Torre, S.; Das, S.; Dasgupta, S.S.; De Masi, R.; Dedek, N.; Demchenko, D.; Denisov, O.Yu.; Dhara, L.; Diaz, V.; Dinkelbach, A.M.; Donskov, S.V.; Dorofeev, V.A.; Doshita, N.; Duic, V.; Dunnweber, W.; Efremov, A.; Eversheim, P.D.; Eyrich, W.; Faessler, M.; Fauland, P.; Ferrero, A.; Ferrero, L.; Finger, M.; M. Finger jr.; Fischer, H.; Franz, J.; Friedrich, J.M.; Frolov, V.; Garfagnini, R.; Gautheron, F.; Gavrichtchouk, O.P.; Gerassimov, S.; Geyer, R.; Giorgi, M.; Gobbo, B.; Goertz, S.; Gorin, A.M.; Grajek, O.A.; Grasso, A.; Grube, B.; Guskov, A.; Haas, F.; Hannappel, J.; von Harrach, D.; Hasegawa, T.; Hedicke, S.; Heinsius, F.H.; Hermann, R.; Hess, C.; Hinterberger, F.; von Hodenberg, M.; Horikawa, N.; Horikawa, S.; Horn, I.; Ilgner, C.; Ioukaev, A.I.; Ivanchin, I.; Ivanov, O.; Iwata, T.; Jahn, R.; Janata, A.; Joosten, R.; Jouravlev, N.I.; Kabuss, E.; Kang, D.; Ketzer, B.; Khaustov, G.V.; Khokhlov, Yu. A.; Kisselev, Yu.; Klein, F.; Klimaszewski, K.; Koblitz, S.; Koivuniemi, J.H.; Kolosov, V.N.; Komissarov, E.V.; Kondo, K.; Konigsmann, K.; Konorov, I.; Konstantinov, V.F.; Korentchenko, A.S.; Korzenev, A.; Kotzinian, A.M.; Koutchinski, N.A.; Kouznetsov, O.; Kowalik, K.; Kramer, D.; Kravchuk, N.P.; Krivokhizhin, G.V.; Kroumchtein, Z.V.; Kubart, J.; Kuhn, R.; Kukhtin, V.; Kunne, F.; Kurek, K.; Ladygin, M.E.; Lamanna, M.; Le Goff, J.M.; Leberig, M.; Lednev, A.A.; Lehmann, A.; Lichtenstadt, J.; Liska, T.; Ludwig, I.; Maggiora, A.; Maggiora, M.; Magnon, A.; Mallot, G.K.; Marchand, C.; Marroncle, J.; Martin, A.; Marzec, J.; Masek, L.; Massmann, F.; Matsuda, T.; Matthia, D.; Maximov, A.N.; Meyer, W.; Mielech, A.; Mikhailov, Yu. V.; Moinester, M.A.; Nagel, T.; Nahle, O.; Nassalski, J.; Neliba, S.; Neyret, D.P.; Nikolaenko, V.I.; Nikolaev, K.; Nozdrin, A.A.; Obraztsov, V.F.; Olshevsky, A.G.; Ostrick, M.; Padee, A.; Pagano, P.; Panebianco, S.; Panzieri, D.; Paul, S.; Peshekhonov, D.V.; Peshekhonov, V.D.; Piragino, G.; Platchkov, S.; Pochodzalla, J.; Polak, J.; Polyakov, V.A.; Pontecorvo, G.; Popov, A.A.; Pretz, J.; Procureur, S.; Quintans, C.; Ramos, S.; Reicherz, G.; Rondio, E.; Rozhdestvensky, A.M.; Ryabchikov, D.; Samoylenko, V.D.; Sandacz, A.; Santos, H.; Sapozhnikov, M.G.; Savin, I.A.; Schiavon, P.; Schill, C.; Schmitt, L.; Schroeder, W.; Seeharsch, D.; Seimetz, M.; Setter, D.; Shevchenko, O.Yu.; Siebert, H.W.; Silva, L.; Sinha, L.; Sissakian, A.N.; Slunecka, M.; Smirnov, G.I.; Sozzi, F.; Srnka, A.; Stinzing, F.; Stolarski, M.; Sugonyaev, V.P.; Sulc, M.; Sulej, R.; Tchalishev, V.V.; Tessaro, S.; Tessarotto, F.; Teufel, A.; Tkatchev, L.G.; Trippel, S.; Venugopal, G.; Virius, M.; Vlassov, N.V.; Webb, R.; Weise, E.; Weitzel, Q.; Windmolders, R.; Wislicki, W.; Zaremba, K.; Zavertyaev, M.; Zemlyanichkina, E.; Zhao, J.; Zvyagin, A.
2007-01-01
We present a measurement of the deuteron spin-dependent structure function g^d_1 based on the data collected by the COMPASS experiment at CERN during the years 2002-2004. The data provide an accurate evaluation for \\Gamma^d_1, the first moment of g^d_1(x), and for the matrix element of the singlet axial current, a_0. The results of QCD fits in the next to leading order (NLO) on all g1 deep inelastic scattering data are also presented. They provide two solutions with the gluon spin distribution function \\Delta_G positive or negative, which describe the data equally well. In both cases, at Q^2 = 3(GeV/c)^2 the first moment of \\Delta G is found to be of the order of 0:2 - 0:3 in absolute value.
International Nuclear Information System (INIS)
Diez, Reinaldo Pis; Karasiev, Valentin V
2003-01-01
A relationship between the auxiliary density, ρ(r), defined within the framework of the weighted density approximation and the kinetic energy modulating factor, A N ([ρ(r)]; r), which appears in the local-scaling transformation version of density functional theory is presented. This relationship imposes the condition of positiveness on the kinetic energy modulating factor and this, in turn, leads to an important mathematical condition on any approximate kinetic energy density functional. It is shown that two well-known approximate kinetic energy density functionals do not satisfy the above relationship at distances very close to the nucleus. By forcing a given approximate kinetic energy density functional to obey the above condition, both the kinetic and exchange energies can be obtained within a framework similar to that of the weighted density approximation. Results on some closed-shell atomic systems provide support for those ideas
Density-dependence of functional spiking networks in vitro
Energy Technology Data Exchange (ETDEWEB)
Ham, Michael I [Los Alamos National Laboratory; Gintautuas, Vadas [Los Alamos National Laboratory; Rodriguez, Marko A [Los Alamos National Laboratory; Bettencourt, Luis M A [Los Alamos National Laboratory; Bennett, Ryan [UNIV OF NORTH TEXAS; Santa Maria, Cara L [UNIV OF NORTH TEXAS
2008-01-01
During development, the mammalian brain differentiates into specialized regions with unique functional abilities. While many factors contribute to this functional specialization, we explore the effect neuronal density can have on neuronal interactions. Two types of networks, dense (50,000 neurons and glia support cells) and sparse (12,000 neurons and glia support cells), are studied. A competitive first response model is applied to construct activation graphs that represent pairwise neuronal interactions. By observing the evolution of these graphs during development in vitro we observe that dense networks form activation connections earlier than sparse networks, and that link-!llltropy analysis of the resulting dense activation graphs reveals that balanced directional connections dominate. Information theoretic measures reveal in addition that early functional information interactions (of order 3) are synergetic in both dense and sparse networks. However, during development in vitro, such interactions become redundant in dense, but not sparse networks. Large values of activation graph link-entropy correlate strongly with redundant ensembles observed in the dense networks. Results demonstrate differences between dense and sparse networks in terms of informational groups, pairwise relationships, and activation graphs. These differences suggest that variations in cell density may result in different functional specialization of nervous system tissue also in vivo.
Spin-spin correlations in the tt'-Hubbard model
International Nuclear Information System (INIS)
Husslein, T.; Newns, D.M.; Mattutis, H.G.; Pattnaik, P.C.; Morgenstern, I.; Singer, J.M.; Fettes, W.; Baur, C.
1994-01-01
We present calculations of the tt'-Hubbard model using Quantum Monte Carlo techniques. The parameters are chosen so that the van Hove Singularity in the density of states and the Fermi level coincide. We study the behaviour of the system with increasing Hubbard interaction U. Special emphasis is on the spin-spin correlation (SSC). Unusual behaviour for large U is observed there and in the momentum distribution function (n(q)). (orig.)
DEFF Research Database (Denmark)
Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.
2008-01-01
Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...... moments are computed using the same geometries (MP2/6-31G*) and basis set (TZVP) as in our previous ab initio benchmark study on electronically excited states. The results from TD-DFT (with the functionals BP86, B3LYP, and BHLYP) and from DFT/MRCI are compared against the previous high-level ab initio...
The Spin-dependent Structure Function of the Proton $g_{1}^p$ and a Test of the Bjorken Sum Rule
Alekseev, M.G.; Alexandrov, Yu.; Alexeev, G.D.; Amoroso, A.; Austregesilo, A.; Badelek, B.; Balestra, F.; Ball, J.; Barth, J.; Baum, G.; Bedfer, Y.; Bernhard, J.; Bertini, R.; Bettinelli, M.; Birsa, R.; Bisplinghoff, J.; Bordalo, P.; Bradamante, F.; Bravar, A.; Bressan, A.; Brona, G.; Burtin, E.; Bussa, M.P.; Chaberny, D.; Cotic, D.; Chiosso, M.; Chung, S.U.; Cicuttin, A.; Colantoni, M.; Crespo, M.L.; Dalla Torre, S.; Das, S.; Dasgupta, S.S.; Denisov, O.Yu.; Dhara, L.; Diaz, V.; Donskov, S.V.; Doshita, N.; Duic, V.; Dunnweber, W.; Efremov, A.; El Alaoui, A.; Eversheim, P.D.; Eyrich, W.; Faessler, M.; Ferrero, A.; Filin, A.; Finger, M.; Finger, M., Jr.; Fischer, H.; Franco, C.; Friedrich, J.M.; Garfagnini, R.; Gautheron, F.; Gavrichtchouk, O.P.; Gazda, R.; Gerassimov, S.; Geyer, R.; Giorgi, M.; Gnesi, I.; Gobbo, B.; Goertz, S.; Grabmuller, S.; Grasso, A.; Grube, B.; Gushterski, R.; Guskov, A.; Haas, F.; von Harrach, D.; Hasegawa, T.; Heinsius, F.H.; Hermann, R.; Herrmann, F.; Hess, C.; Hinterberger, F.; Horikawa, N.; Hoppner, Ch.; d'Hose, N.; Ilgner, C.; Ishimoto, S.; Ivanov, O.; Ivanshin, Yu.; Iwata, T.; Jahn, R.; Jasinski, P.; Jegou, G.; Joosten, R.; Kabuss, E.; Kafer, W.; Kang, D.; Ketzer, B.; Khaustov, G.V.; Khokhlov, Yu.A.; Kisselev, Yu.; Klein, F.; Klimaszewski, K.; Koblitz, S.; Koivuniemi, J.H.; Kolosov, V.N.; Kondo, K.; Konigsmann, K.; Konopka, R.; Konorov, I.; Konstantinov, V.F.; Korzenev, A.; Kotzinian, A.M.; Kouznetsov, O.; Kowalik, K.; Kramer, M.; Kral, A.; Kroumchtein, Z.V.; Kuhn, R.; Kunne, F.; Kurek, K.; Lauser, L.; Le Goff, J.M.; Lednev, A.A.; Lehmann, A.; Levorato, S.; Lichtenstadt, J.; Liska, T.; Maggiora, A.; Maggiora, M.; Magnon, A.; Mallot, G.K.; Mann, A.; Marchand, C.; Marroncle, J.; Martin, A.; Marzec, J.; Massmann, F.; Matsuda, T.; Maximov, A.N.; Meyer, W.; Michigami, T.; Mikhailov, Yu.V.; Moinester, M.A.; Mutter, A.; Nagaytsev, A.; Nagel, T.; Nassalski, J.; Negrini, T.; Nerling, F.; Neubert, S.; Neyret, D.; Nikolaenko, V.I.; Nunes, A.S.; Olshevsky, A.G.; Ostrick, M.; Padee, A.; Panknin, R.; Panzieri, D.; Parsamyan, B.; Paul, S.; Pawlukiewicz-Kaminska, B.; Perevalova, E.; Pesaro, G.; Peshekhonov, D.V.; Piragino, G.; Platchkov, S.; Pochodzalla, J.; Polak, J.; Polyakov, V.A.; Pontecorvo, G.; Pretz, J.; Quintans, C.; Rajotte, J.F.; Ramos, S.; Rapatsky, V.; Reicherz, G.; Richter, A.; Robinet, F.; Rocco, E.; Rondio, E.; Ryabchikov, D.I.; Samoylenko, V.D.; Sandacz, A.; Santos, H.; Sapozhnikov, M.G.; Sarkar, S.; Savin, I.A.; Sbrizzai, G.; Schiavon, P.; Schill, C.; Schmitt, L.; Schluter, T.; Schopferer, S.; Schroder, W.; Shevchenko, O.Yu.; Siebert, H.W.; Silva, L.; Sinha, L.; Sissakian, A.N.; Slunecka, M.; Smirnov, G.I.; Sosio, S.; Sozzi, F.; Srnka, A.; Stolarski, M.; Sulc, M.; Sulej, R.; Takekawa, S.; Tessaro, S.; Tessarotto, F.; Teufel, A.; Tkatchev, L.G.; Uhl, S.; Uman, I.; Virius, M.; Vlassov, N.V.; Vossen, A.; Weitzel, Q.; Windmolders, R.; Wislicki, W.; Wollny, H.; Zaremba, K.; Zavertyaev, M.; Zemlyanichkina, E.; Ziembicki, M.; Zhao, J.; Zhuravlev, N.; Zvyagin, A.
2010-01-01
The inclusive double-spin asymmetry, $A_{1}^{p}$, has been measured at COMPASS in deepinelastic polarised muon scattering off a large polarised NH3 target. The data, collected in the year 2007, cover the range Q2 > 1 (GeV/c)^2, 0.004 < x < 0.7 and improve the statistical precision of g_{1}^{p}(x) by a factor of two in the region x < 0.02. The new proton asymmetries are combined with those previously published for the deuteron to extract the non-singlet spin-dependent structure function g_1^NS(x,Q2). The isovector quark density, Delta_q_3(x,Q2), is evaluated from a NLO QCD fit of g_1^NS. The first moment of Delta_q3 is in good agreement with the value predicted by the Bjorken sum rule and corresponds to a ratio of the axial and vector coupling constants g_A/g_V = 1.28+-0.07(stat)+-0.10(syst).
Dynamic density functional theory of solid tumor growth: Preliminary models
Directory of Open Access Journals (Sweden)
Arnaud Chauviere
2012-03-01
Full Text Available Cancer is a disease that can be seen as a complex system whose dynamics and growth result from nonlinear processes coupled across wide ranges of spatio-temporal scales. The current mathematical modeling literature addresses issues at various scales but the development of theoretical methodologies capable of bridging gaps across scales needs further study. We present a new theoretical framework based on Dynamic Density Functional Theory (DDFT extended, for the first time, to the dynamics of living tissues by accounting for cell density correlations, different cell types, phenotypes and cell birth/death processes, in order to provide a biophysically consistent description of processes across the scales. We present an application of this approach to tumor growth.
Density-functional method for nonequilibrium electron transport
DEFF Research Database (Denmark)
Brandbyge, Mads; Mozos, J.L.; Ordejon, P.
2002-01-01
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is based on the density-functional theory (DFT) as implemented...... in the well tested SIESTA approach (which uses nonlocal norm-conserving pseudopotentials to describe the effect of the core electrons, and linear combination of finite-range numerical atomic orbitals to describe the valence states). We fully deal with the atomistic structure of the whole system, treating both...... the contact and the electrodes on the same footing. The effect of the finite bias (including self-consistency and the solution of the electrostatic problem) is taken into account using nonequilibrium Green's functions. We relate the nonequilibrium Green's function expressions to the more transparent scheme...
The E142 SLAC experiment: measurement of the neutron gn1(x) spin structure function
International Nuclear Information System (INIS)
Roblin, Y.
1995-01-01
This thesis describes the E142 experiment which has been carried out at the Stanford Linear Accelerator (SLAC), USA, from October to December 1992. This experiment of polarized inelastic scattering of a 22.6 GeV electron beam on a polarized helium 3 target has allowed the first measurement of the neutron g n 1 (x) spin structure function. The knowledge of this structure function gives informations on the nucleon spin structure. On the other hand, the g n 1 (x) structure function integral value on the 0 2 mean value of 2 GeV 2 after some extrapolations. This value is at about two standard deviations away from the theoretical predictions of the Ellis-Jaffe rule. Thanks to the existing experimental results for the proton (E143 experiment), the Bjorken sum rule has been precisely tested and is perfectly compatible with the theoretical value. The results have allowed to estimate the nucleon spin fraction carried by the quarks. (J.S.). 86 refs., 58 figs., 13 tabs
A Search for Higher Twist Effects in the Neutron Spin Structure Function g^{n}_{2}(x,Q^{2})
Energy Technology Data Exchange (ETDEWEB)
Kramer, Kevin [College of William and Mary, Williamsburg, VA (United States)
2003-08-01
Jefferson Lab experiment E97-103 measured the spin structure function g^{n}_{2}(x,Q^{2}) from a Q^{2} of 0.58 to 1.36 with a nearly constant x of 0.2. Combining this data with a fit to the world g^{n}_{1} data, the size of higher twist contributions to the spin structure functions can be extracted using the Wandzura-Wilczek relation. These higher twist contributions result from quark-gluon correlations and are expected to be larger as Q^{2} decreases. This experiment was performed in Hall A with a longitudinally polarized electron beam and a high density polarized ^{3}He target. The physics motivation and an overview of the experiment will be presented.
Czech Academy of Sciences Publication Activity Database
Alexakhin, V.; Alexandrov, Y.; Alexeev, G.; Amoroso, A.; Badelek, B.; Balestra, F.; Ball, J.; Baum, G.; Bedfer, Y.; Berglund, P.; Bernet, C.; Bertini, R.; Birsa, R.; Bisplinghoff, J.; Bordalo, P.; Bradamante, F.; Bravar, A.; Bressan, A.; Burtin, E.; Bussa, M.; Bytchkov, V.; Cerini, L.; Chapiro, A.; Cicuttin, A.; Colantoni, M.; Colavita, A.; Costa, S.; Crespo, M.; d'Hose, N.; Dalla Torre, S.; Dasgupta, S. S.; De Masi, R.; Dedek, N.; Denisov, O.; Dhara, L.; Diaz Kavka, V.; Dinkelbach, A.; Dolgopolov, A.; Donskov, S.; Dorofeev, V.; Doshita, N.; Duic, V.; Dünnweber, W.; Ehlers, J.; Eversheim, P.; Eyrich, W.; Fabro, M.; Faessler, M.; Falaleev, V.; Fauland, P.; Ferrero, A.; Ferrero, L.; Finger, M.; Finger jr., M.; Fischer, H.; Franz, J.; Friedrich, J.; Frolov, V.; Fuchs, U.; Garfagnini, R.; Gautheron, F.; Gavrichtchouk, O.; Gerassimov, S.; Geyer, R.; Giorgi, M.; Gobbo, B.; Goertz, S.; Gorin, A.; Grajek, O.; Grasso, A.; Grube, B.; Grünemaier, A.; Hannappel, J.; von Harrach, D.; Hasegawa, T.; Hedicke, S.; Heinsius, F.; Hermann, R.; Hess, C.; Hinterberger, F.; von Hodenberg, M.; Horikawa, N.; Horikawa, S.; Ijaduola, R.; Ilgner, C.; Ioukaev, A.; Ishimoto, S.; Ivanov, O.; Iwata, T.; Jahn, R.; Janata, A.; Joosten, R.; Jouravlev, N. I.; Kabuss, E.; Kalinnikov, V.; Kang, D.; Karstens, F.; Kastaun, W.; Ketzer, B.; Khaustov, G.; Khokhlov, Y.; Khomutov, N.; Kisselev, Y.; Klein, F.; Koblitz, S.; Koivuniemi, J.; Kolosov, V.; Komissarov, E.; Kondo, K.; Königsmann, K.; Konoplyannikov, A.; Konorov, I.; Konstantinov, V.; Korentchenko, A.; Korzenev, A.; Kotzinian, A.; Koutchinski, N.; Kowalik, K.; Kravchuk, N.; Krivokhizhin, G.; Kroumchtein, Z.; Kuhn, R.; Kunne, F.; Kurek, K.; Ladygin, M.; Lamanna, M.; Le Goff, J.; Leberig, M.; Lichtenstadt, J.; Liska, T.; Ludwig, I.; Maggiora, A.; Maggiora, M.; Magnon, A.; Mallot, G.; Manuilov, I.; Marchand, C.; Marroncle, J.; Martin, A.; Marzec, J.; Matsuda, T.; Maximov, A.; Medved, K.; Meyer, W.; Mielech, A.; Mikhailov, Y.; Moinester, M.; Nähle, O.; Nassalski, J.; Neliba, S.; Neyret, D.; Nikolaenko, V.; Nozdrin, A.; Obraztsov, V.; Olshevsky, A.; Ostrick, M.; Padee, A.; Pagano, P.; Panebianco, S.; Panzieri, D.; Paul, S.; Pereira, H.; Peshekhonov, D.; Peshekhonov, V.; Piragino, G.; Platchkov, S.; Platzer, K.; Pochodzalla, J.; Polyakov, V.; Popov, A.; Pretz, J.; Quintans, C.; Ramos, S.; Rebourgeard, P.; Reicherz, G.; Reymann, J.; Rith, K.; Rozhdestvensky, A.; Rondio, E.; Sadovski, A.; Saller, E.; Samoylenko, V.; Sandacz, A.; Sans, M.; Sapozhnikov, M.; Savin, I.; Schiavon, P.; Schill, C.; Schmidt, T.; Schmitt, H.; Schmitt, L.; Shevchenko, O.; Shishkin, A.; Siebert, H.; Sinha, L.; Sissakian, A.; Skachkova, A.; Slunecka, M.; Smirnov, G.; Sozzi, F.; Sugonyaev, V.; Srnka, Aleš; Stinzing, F.; Stolarski, M.; Sulc, M.; Sulej, R.; Takabayashi, N.; Tchalishev, V.; Tassarotto, F.; Teufel, A.; Thers, D.; Tkatchev, L.; Toeda, T.; Tretyak, V.; Trousov, S.; Varanda, M.; Virius, M.; Vlassov, N.; Wagner, M.; Webb, R.; Weise, E.; Weitzel, Q.; Wiedner, U.; Wiesmann, M.; Windmolders, R.; Wirth, S.; Wislicki, W.; Zanetti, A.; Zaremba, K.; Zhao, J.; Ziegler, R.; Zvyagin, A.
2007-01-01
Roč. 647, 5-6 (2007), s. 330-340 ISSN 0370-2693 R&D Projects: GA MŠk(CZ) ME 492 Institutional research plan: CEZ:AV0Z20650511 Keywords : inelastic muon scattering * spin * structure function Subject RIV: BF - Elementary Particles and High Energy Physics Impact factor: 4.189, year: 2007
Graphene oxide and adsorption of chloroform: A density functional study
Energy Technology Data Exchange (ETDEWEB)
Kuisma, Elena; Hansson, C. Fredrik; Lindberg, Th. Benjamin; Gillberg, Christoffer A.; Idh, Sebastian; Schröder, Elsebeth, E-mail: schroder@chalmers.se [Quantum Device Physics Laboratory, Microtechnology and Nanoscience (MC2), Chalmers University of Technology, SE-412 96 Göteborg (Sweden)
2016-05-14
Chlorinated hydrocarbon compounds are of environmental concerns, since they are toxic to humans and other mammals, and are widespread, and exposure is hard to avoid. Understanding and improving methods to reduce the amount of the substances are important. We present an atomic-scale calculational study of the adsorption of chlorine-based substance chloroform (CHCl{sub 3}) on graphene oxide, as a step in estimating the capacity of graphene oxide for filtering out such substances, e.g., from drinking water. The calculations are based on density functional theory, and the recently developed consistent-exchange functional for the van der Waals density-functional method is employed. We obtain values of the chloroform adsorption energy varying from roughly 0.2 to 0.4 eV per molecule. This is comparable to previously found results for chloroform adsorbed directly on clean graphene, using similar calculations. In a wet environment, like filters for drinking water, the graphene will not stay clean and will likely oxidize, and thus adsorption onto graphene oxide, rather than clean graphene, is a more relevant process to study.
INTERACTIVE VISUALIZATION OF PROBABILITY AND CUMULATIVE DENSITY FUNCTIONS
Potter, Kristin
2012-01-01
The probability density function (PDF), and its corresponding cumulative density function (CDF), provide direct statistical insight into the characterization of a random process or field. Typically displayed as a histogram, one can infer probabilities of the occurrence of particular events. When examining a field over some two-dimensional domain in which at each point a PDF of the function values is available, it is challenging to assess the global (stochastic) features present within the field. In this paper, we present a visualization system that allows the user to examine two-dimensional data sets in which PDF (or CDF) information is available at any position within the domain. The tool provides a contour display showing the normed difference between the PDFs and an ansatz PDF selected by the user and, furthermore, allows the user to interactively examine the PDF at any particular position. Canonical examples of the tool are provided to help guide the reader into the mapping of stochastic information to visual cues along with a description of the use of the tool for examining data generated from an uncertainty quantification exercise accomplished within the field of electrophysiology.
Density-functional computation of 99Ru NMR parameters
Buhl; Gaemers; Elsevier
2000-09-01
Gradient-corrected and hybrid variants of density-functional theory are used to compute the geometries and 99Ru chemical shifts of RuO4, [RuCp2], [K4Ru(CN)6], [Ru3(CO)12], [Ru(CO)3X3]- (X=Cl, I), [Ru(CO)2Cl4]2-, [Ru(bipy)3]2+, and [Ru(CO)2(iPr-DAB)(X)(Y)] [XY= Cl2, I2, MeCl, MeI, or (SnMe3)2]. For this set of compounds, substituent effects on delta(99Ru) are somewhat underestimated with the BPW91 pure density functional but are described well by the B3LYP hybrid functional, which can also be used to reproduce empirical trends in electric field gradients (EFGs) at the Ru nucleus qualitatively. In the [Ru(CO)2(iPr-DAB)XY] series, trends in the computed EFGs parallel those in the observed 99Ru NMR linewidths, in accordance with the quadrupolar relaxation mechanism expected for this nucleus. For this series of compounds, the use of X-ray-derived geometries affords a worse correlation between calculated EFGs and experimental linewidths than does the use of optimized geometries.
Kishi, Ryohei; Bonness, Sean; Yoneda, Kyohei; Takahashi, Hideaki; Nakano, Masayoshi; Botek, Edith; Champagne, Benoît; Kubo, Takashi; Kamada, Kenji; Ohta, Koji; Tsuneda, Takao
2010-03-07
Within the spin-unrestricted density functional theory (DFT) the long-range correction (LC) scheme combined with the Becke-Lee-Yang-Parr exchange-correlation functional, referred to as LC-UBLYP method, has been applied to the calculation of the second hyperpolarizability (gamma) of open-shell singlet diradical systems of increasing complexity and has demonstrated good performance: (i) for the simplest H(2) dissociation model, the gamma values calculated by the LC-UBLYP method significantly overshoot the full configuration interaction result but reproduce qualitatively the evolution of gamma as a function of the diradical character, (ii) for small singlet diradical 1,3-dipole systems, the diradical character dependence of gamma determined by the UCCSD and UCCSD(T) reference methods is reproduced semiquantitatively by the LC-UBLYP method except in the small diradical character region, where the spin-unrestricted solutions coincide with spin-restricted solutions, (iii) the LC-UBLYP method also closely reproduces the UCCSD(T) results on the diradical character dependence of gamma of the p-quinodimethane model system, particularly in the intermediate and large diradical character regions, whereas it shows an abrupt change for a diradical character (y) close to 0.2 originating from the triplet instability, (iv) the reliability of LC-UBLYP to reproduce reference coupled cluster results on open-shell singlet systems with intermediate and large diradical characters has also been substantiated in the case of gamma of 1,4-bis-(imidazol-2-ylidene)-cyclohexa-2,5-diene (BI2Y), then (v), for real systems built from a pair of phenalenyl radicals separated by a conjugated linker, the LC-UBLYP results have been found to closely match the UBHandHLYP values-which, for small systems are in good agreement with those obtained using correlated molecular orbital methods-whereas the UB3LYP results can be much different. These results are not only important from the viewpoint of an efficient
Ageev, E.S.; Alexandrov, Yu.; Alexeev, G.D.; Amoroso, A.; Badelek, B.; Balestra, F.; Ball, J.; Baum, G.; Bedfer, Y.; Berglund, P.; Bernet, C.; Bertini, R.; Birsa, R.; Bisplinghoff, J.; Bordalo, P.; Bradamante, F.; Bravar, A.; Bressan, A.; Burtin, E.; Bussa, M.P.; Bytchkov, V.N.; Cerini, L.; Chapiro, A.; Cicuttin, A.; Colantoni, M.; Colavita, A.A.; Costa, S.; Crespo, M.L.; d'Hose, N.; Dalla Torre, S.; Dasgupta, S.S.; De Masi, R.; Dedek, N.; Denisov, O.Yu.; Dhara, L.; Diaz Kavka, V.; Dinkelbach, A.M.; Dolgopolov, A.V.; Donskov, S.V.; Dorofeev, V.A.; Doshita, N.; Duic, V.; Dunnweber, W.; Ehlers, J.; Eversheim, P.D.; Eyrich, W.; Fabro, M.; Faessler, M.; Falaleev, V.; Fauland, P.; Ferrero, A.; Ferrero, L.; Finger, M.; Finger, M., Jr.; Fischer, H.; Franz, J.; Friedrich, J.M.; Frolov, V.; Fuchs, U.; Garfagnini, R.; Gautheron, F.; Gavrichtchouk, O.P.; Gerassimov, S.; Geyer, R.; Giorgi, M.; Gobbo, B.; Goertz, S.; Gorin, A.M.; Grajek, O.A.; Grasso, A.; Grube, B.; Grunemaier, A.; Hannappel, J.; von Harrach, D.; Hasegawa, T.; Hedicke, S.; Heinsius, F.H.; Hermann, R.; He, C.; Hinterberger, F.; von Hodenberg, M.; Horikawa, N.; Horikawa, S.; Ijaduola, R.B.; Ilgner, C.; Ioukaev, A.I.; Ishimoto, S.; Ivanov, O.; Iwata, T.; Jahn, R.; Janata, A.; Joosten, R.; Jouravlev, N.I.; Kabuss, E.; Kalinnikov, V.; Kang, D.; Karstens, F.; Kastaun, W.; Ketzer, B.; Khaustov, G.V.; Khokhlov, Yu.A.; Khomutov, N.V.; Kisselev, Yu.; Klein, F.; Koblitz, S.; Koivuniemi, J.H.; Kolosov, V.N.; Komissarov, E.V.; Kondo, K.; Konigsmann, Kay; Konoplyannikov, A.K.; Konorov, I.; Konstantinov, V.F.; Korentchenko, A.S.; Korzenev, A.; Kotzinian, A.M.; Koutchinski, N.A.; Kowalik, K.; Kravchuk, N.P.; Krivokhizhin, G.V.; Kroumchtein, Z.V.; Kuhn, R.; Kunne, F.; Kurek, K.; Ladygin, M.E.; Lamanna, M.; Le Goff, J.M.; Leberig, M.; Lichtenstadt, J.; Liska, T.; Ludwig, I.; Maggiora, A.; Maggiora, M.; Magnon, A.; Mallot, G.K.; Manuilov, I.V.; Marchand, C.; Marroncle, J.; Martin, A.; Marzec, J.; Matsuda, T.; Maximov, A.N.; Medved, K.S.; Meyer, W.; Mielech, A.; Mikhailov, Yu.V.; Moinester, M.A.; Nahle, O.; Nassalski, J.; Neliba, S.; Neyret, D.P.; Nikolaenko, V.I.; Nozdrin, A.A.; Obraztsov, V.F.; Olshevsky, A.G.; Ostrick, M.; Padee, A.; Pagano, P.; Panebianco, S.; Panzieri, D.; Paul, S.; Pereira, H.D.; Peshekhonov, D.V.; Peshekhonov, V.D.; Piragino, G.; Platchkov, S.; Platzer, K.; Pochodzalla, J.; Polyakov, V.A.; Popov, A.A.; Pretz, J.; Quintans, C.; Ramos, S.; Rebourgeard, P.C.; Reicherz, G.; Reymann, J.; Rith, K.; Rozhdestvensky, A.M.; Rondio, E.; Sadovski, A.B.; Saller, E.; Samoylenko, V.D.; Sandacz, A.; Sans, M.; Sapozhnikov, M.G.; Savin, Igor A.; Schiavon, P.; Schill, C.; Schmidt, T.; Schmitt, H.; Schmitt, L.; Shevchenko, O.Yu.; Shishkin, A.A.; Siebert, H.-W.; Sinha, L.; Sissakian, A.N.; Skachkova, A.; Slunecka, M.; Smirnov, G.I.; Sozzi, F.; Sugonyaev, V.P.; Srnka, A.; Stinzing, F.; Stolarski, M.; Sulc, M.; Sulej, R.; Takabayashi, N.; Tchalishev, V.V.; Tessarotto, F.; Teufel, A.; Thers, D.; Tkatchev, L.G.; Toeda, T.; Tretyak, V.I.; Trusov, Sergey V.; Varanda, M.; Virius, M.; Vlassov, N.V.; Wagner, M.; Webb, R.; Weise, E.; Weitzel, Q.; Wiedner, U.; Wiesmann, M.; Windmolders, R.; Wirth, S.; Wislicki, W.; Zanetti, A.M.; Zaremba, K.; Zhao, J.; Ziegler, R.; Zvyagin, A.
2007-01-01
We present a precise measurement of the deuteron longitudinal spin asymmetry $A_1^d$ and of the deuteron spin-dependent structure function $g_1^d$ at $Q^2 < $ 1~(GeV/$c$)$^2$ and $4\\cdot$10$^{-5} < x < $~2.5$\\cdot$10$^{-2}$ based on the data collected by the COMPASS experiment at CERN during the years 2002 and 2003. The statistical precision is tenfold better than that of the previous measurement in this region. The measured $A_1^d$ and $g_1^d$ are found to be consistent with zero in the whole range of $x$.
Benchmarking Density Functionals for Chemical Bonds of Gold
DEFF Research Database (Denmark)
Kepp, Kasper Planeta
2017-01-01
Gold plays a major role in nanochemistry, catalysis, and electrochemistry. Accordingly, hundreds of studies apply density functionals to study chemical bonding with gold, yet there is no systematic attempt to assess the accuracy of these methods applied to gold. This paper reports a benchmark...... considering the diverse bonds to gold and the complication of relativistic effects. Thus, studies that use DFT with effective core potentials for gold chemistry, with no alternative due to computational cost, are on solid ground using TPSS-D3 or PBE-D3....
Visualization techniques for spatial probability density function data
Directory of Open Access Journals (Sweden)
Udeepta D Bordoloi
2006-01-01
Full Text Available Novel visualization methods are presented for spatial probability density function data. These are spatial datasets, where each pixel is a random variable, and has multiple samples which are the results of experiments on that random variable. We use clustering as a means to reduce the information contained in these datasets; and present two different ways of interpreting and clustering the data. The clustering methods are used on two datasets, and the results are discussed with the help of visualization techniques designed for the spatial probability data.
Application of Density Functional Theory to Systems Containing Metal Atoms
Bauschlicher, Charles W., Jr.
2006-01-01
The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+n, MNO+, and MCO+2. The DFT works well for frequencies and geometries, even in case with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of successes as well as failures of DFT will be given.
Continuation of probability density functions using a generalized Lyapunov approach
Energy Technology Data Exchange (ETDEWEB)
Baars, S., E-mail: s.baars@rug.nl [Johann Bernoulli Institute for Mathematics and Computer Science, University of Groningen, P.O. Box 407, 9700 AK Groningen (Netherlands); Viebahn, J.P., E-mail: viebahn@cwi.nl [Centrum Wiskunde & Informatica (CWI), P.O. Box 94079, 1090 GB, Amsterdam (Netherlands); Mulder, T.E., E-mail: t.e.mulder@uu.nl [Institute for Marine and Atmospheric research Utrecht, Department of Physics and Astronomy, Utrecht University, Princetonplein 5, 3584 CC Utrecht (Netherlands); Kuehn, C., E-mail: ckuehn@ma.tum.de [Technical University of Munich, Faculty of Mathematics, Boltzmannstr. 3, 85748 Garching bei München (Germany); Wubs, F.W., E-mail: f.w.wubs@rug.nl [Johann Bernoulli Institute for Mathematics and Computer Science, University of Groningen, P.O. Box 407, 9700 AK Groningen (Netherlands); Dijkstra, H.A., E-mail: h.a.dijkstra@uu.nl [Institute for Marine and Atmospheric research Utrecht, Department of Physics and Astronomy, Utrecht University, Princetonplein 5, 3584 CC Utrecht (Netherlands); School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, NY (United States)
2017-05-01
Techniques from numerical bifurcation theory are very useful to study transitions between steady fluid flow patterns and the instabilities involved. Here, we provide computational methodology to use parameter continuation in determining probability density functions of systems of stochastic partial differential equations near fixed points, under a small noise approximation. Key innovation is the efficient solution of a generalized Lyapunov equation using an iterative method involving low-rank approximations. We apply and illustrate the capabilities of the method using a problem in physical oceanography, i.e. the occurrence of multiple steady states of the Atlantic Ocean circulation.
Density functional theory calculations of Rh-β-diketonato complexes.
Conradie, J
2015-01-28
Density functional theory (DFT) results on the geometry, energies and charges of selected Rh-β-diketonato reactants, products and transition states are discussed. Various DFT techniques are used to increase our understanding of the orientation of ligands coordinated to Rh, to identify the lowest energy geometry of possible geometrical isomers and to get a molecular orbital understanding of ground and transition states. Trends and relationships obtained between DFT calculated energies and charges, experimentally measured values and electronic parameters describing the electron donating power of groups and ligands, enable the design of ligands and complexes of specific reactivity.
The density functional theory and the charged fluid molecular dynamics
International Nuclear Information System (INIS)
Hansen, J.P.; Zerah, G.
1993-01-01
Car and Parrinello had the idea of combining the density functional theory (Hohenberg, Kohn and Sham) to the 'molecular dynamics' numerical modelling method, in order to simulate metallic or co-valent solids and liquids from the first principles. The objective of this paper is to present a simplified version of this method ab initio, applicable to classical and quantal charged systems. The method is illustrated with recent results on charged colloidal suspensions and highly correlated electron-proton plasmas. 1 fig., 21 refs
Nuclear clustering in the energy density functional approach
Energy Technology Data Exchange (ETDEWEB)
Ebran, J.-P., E-mail: jean-paul.ebran@cea.fr [CEA,DAM,DIF, F-91297 Arpajon (France); Khan, E. [Institut de Physique Nucléaire, Université Paris-Sud CEA, IN2P3 CNRS, F-91406 Orsay Cedex (France); Nikšić, T.; Vretenar, D. [Physics Department, Faculty of Science, University of Zagreb, 10000 Zagreb (Croatia)
2015-10-15
Nuclear Energy Density Functionals (EDFs) are a microscopic tool of choice extensively used over the whole chart to successfully describe the properties of atomic nuclei ensuing from their quantum liquid nature. In the last decade, they also have proved their ability to deal with the cluster phenomenon, shedding a new light on its fundamental understanding by treating on an equal footing both quantum liquid and cluster aspects of nuclei. Such a unified microscopic description based on nucleonic degrees of freedom enables to tackle the question pertaining to the origin of the cluster phenomenon and emphasizes intrinsic mechanisms leading to the emergence of clusters in nuclei.
Kananenka, Alexei A; Zgid, Dominika
2017-11-14
We present a rigorous framework which combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short- and long-range components. Short-range contribution to the total energy and exchange-correlation potential is provided by a density functional approximation, while the long-range contribution is calculated using an explicit many-body Green's function method. Such a hybrid results in a nonlocal, dynamic, and orbital-dependent exchange-correlation functional of a single-particle Green's function. In particular, we present a range-separated hybrid functional called srSVWN5-lrGF2 which combines the local-density approximation and the second-order Green's function theory. We illustrate that similarly to density functional approximations, the new functional is weakly basis-set dependent. Furthermore, it offers an improved description of the short-range dynamic correlation. The many-body contribution to the functional mitigates the many-electron self-interaction error present in many density functional approximations and provides a better description of molecular properties. Additionally, we illustrate that the new functional can be used to scale down the self-energy and, therefore, introduce an additional sparsity to the self-energy matrix that in the future can be exploited in calculations for large molecules or periodic systems.
Sengupta, Abhronil; Roy, Kaushik
2017-12-01
Present day computers expend orders of magnitude more computational resources to perform various cognitive and perception related tasks that humans routinely perform every day. This has recently resulted in a seismic shift in the field of computation where research efforts are being directed to develop a neurocomputer that attempts to mimic the human brain by nanoelectronic components and thereby harness its efficiency in recognition problems. Bridging the gap between neuroscience and nanoelectronics, this paper attempts to provide a review of the recent developments in the field of spintronic device based neuromorphic computing. Description of various spin-transfer torque mechanisms that can be potentially utilized for realizing device structures mimicking neural and synaptic functionalities is provided. A cross-layer perspective extending from the device to the circuit and system level is presented to envision the design of an All-Spin neuromorphic processor enabled with on-chip learning functionalities. Device-circuit-algorithm co-simulation framework calibrated to experimental results suggest that such All-Spin neuromorphic systems can potentially achieve almost two orders of magnitude energy improvement in comparison to state-of-the-art CMOS implementations.
Study of the nucleon spin structure functions: the E154 experiment at SLAC
International Nuclear Information System (INIS)
Sabatie, Franck
1998-01-01
In experiment E154 at SLAC, the spin dependent structure function g 1 n was measured by scattering longitudinally polarized 50 GeV electrons off a longitudinally polarized helium 3 target. We report the integral over the measured x range to be ∫ 0.014 0.7 g 1 n (x,5 GeV 2 )dx = -0.0348 ± 0.0033 ± 0.0043 ± 0.0014. We observe relatively large values of g 1 n at low x, calling into question the reliability of the data extrapolation down to x equal 0. Such a divergent behavior seems to disagree with the prediction of the Regge theory but can be quantitatively explained by perturbative QCD. Moreover, we have performed a NLO perturbative QCD analysis of the world data on g 1 , paying careful attention to both the theoretical hypothesis and the calculation of errors. Using a parametrization of the polarized parton distribution at a low scale, we can access the fraction of spin carried by quarks: ΔΣ = 29 ± 6 pc in the MS-bar scheme, and ΔΣ = 37 ± 7 pc in the AB scheme. The gluon contribution to the nucleon spin is not well enough constrained by the current data, but seems to lie between 0 and 2. This study allows us to extract the first moment of the g 1 structure function and we find agreement with the Bjorken sum rule expectations. (author) [fr
Surface regulated arsenenes as Dirac materials: From density functional calculations
Energy Technology Data Exchange (ETDEWEB)
Yuan, Junhui; Xie, Qingxing; Yu, Niannian, E-mail: niannianyu@whut.edu.cn; Wang, Jiafu, E-mail: jasper@whut.edu.cn
2017-02-01
Highlights: • The presence of Dirac cones in chemically decorated buckled arsenene AsX (X = CN, NC, NCO, NCS, and NCSe) has been revealed. • First-principles calculations show that all these chemically decorated arsenenes are kinetically stable in defending thermal fluctuations in room temperature. - Abstract: Using first principle calculations based on density functional theory (DFT), we have systematically investigated the structure stability and electronic properties of chemically decorated arsenenes, AsX (X = CN, NC, NCO, NCS and NCSe). Phonon dispersion and formation energy analysis reveal that all the five chemically decorated buckled arsenenes are energetically favorable and could be synthesized. Our study shows that wide-bandgap arsenene would turn into Dirac materials when functionalized by -X (X = CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.
Building a universal nuclear energy density functional (UNEDF)
Energy Technology Data Exchange (ETDEWEB)
Nazarewicz, Witold [Univ. of Tennessee, Knoxville, TN (United States)
2012-07-01
The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: First, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties. Second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data. Third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory.
Electronic properties of graphene nanoribbons: A density functional investigation
International Nuclear Information System (INIS)
Kumar, Sandeep; Sharma, Hitesh
2015-01-01
Density functional theory calculations have been performed on graphene nano ribbons (GNRs) to investigate the electronic properties as a function of chirality, size and hydrogenation on the edges. The calculations were performed on GNRs with armchair and zigzag configurations with 28, 34, 36, 40, 50, 56, 62, 66 carbon atoms. The structural stability of AGNR and ZGNR increases with the size of nanoribbon where as hydrogenation of GNR tends to lowers their structural stability. All GNRs considered have shown semiconducting behavior with HOMO-LUMO gap decreasing with the increase in the GNR size. The hydrogenation of GNR decreases its HOMO-LUMO gap significantly. The results are in agreement with the available experimental and theoretical results
Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory.
Gao, Jiali; Grofe, Adam; Ren, Haisheng; Bao, Peng
2016-12-15
A multistate density functional theory (MSDFT) is presented in which the energies and densities for the ground and excited states are treated on the same footing using multiconfigurational approaches. The method can be applied to systems with strong correlation and to correctly describe the dimensionality of the conical intersections between strongly coupled dissociative potential energy surfaces. A dynamic-then-static framework for treating electron correlation is developed to first incorporate dynamic correlation into contracted state functions through block-localized Kohn-Sham density functional theory (KSDFT), followed by diagonalization of the effective Hamiltonian to include static correlation. MSDFT can be regarded as a hybrid of wave function and density functional theory. The method is built on and makes use of the current approximate density functional developed in KSDFT, yet it retains its computational efficiency to treat strongly correlated systems that are problematic for KSDFT but too large for accurate WFT. The results presented in this work show that MSDFT can be applied to photochemical processes involving conical intersections.
Energy Technology Data Exchange (ETDEWEB)
Di, Ningning; Pang, Haopeng; Ren, Yan; Yao, Zhenwei; Feng, Xiaoyuan [Huashan Hospital Fudan University, Department of Radiology, Shanghai (China); Dang, Xuefei [Shang Hai Gamma Knife Hospital, Shanghai (China); Cheng, Wenna [Binzhou Medical University Affiliated Hospital, Department of Pharmacy, Binzhou (China); Wu, Jingsong; Yao, Chengjun [Huashan Hospital Fudan University, Department of Neurosurgery, Shanghai (China)
2017-01-15
This study was designed to determine if cerebral blood flow (CBF) derived from arterial spin labeling (ASL) perfusion imaging could be used to quantitatively evaluate the microvascular density (MVD) of brain gliomas on a ''point-to-point'' basis by matching CBF areas and surgical biopsy sites as accurate as possible. The study enrolled 47 patients with treatment-naive brain gliomas who underwent preoperative ASL, 3D T1-weighted imaging with gadolinium contrast enhancement (3D T1C+), and T2 fluid acquisition of inversion recovery (T2FLAIR) sequences before stereotactic surgery. We histologically quantified MVD from CD34-stained sections of stereotactic biopsies and co-registered biopsy locations with localized CBF measurements. The correlation between CBF and MVD was determined using Spearman's correlation coefficient. P ≤.05 was considered statistically significant. Of the 47 patients enrolled in the study, 6 were excluded from the analysis because of brain shift or poor co-registration and localization of the biopsy site during surgery. Finally, 84 biopsies from 41 subjects were included in the analysis. CBF showed a statistically significant positive correlation with MVD (ρ = 0.567; P =.029). ASL can be a useful noninvasive perfusion MR method for quantitative evaluation of the MVD of brain gliomas. (orig.)
International Nuclear Information System (INIS)
Di, Ningning; Pang, Haopeng; Ren, Yan; Yao, Zhenwei; Feng, Xiaoyuan; Dang, Xuefei; Cheng, Wenna; Wu, Jingsong; Yao, Chengjun
2017-01-01
This study was designed to determine if cerebral blood flow (CBF) derived from arterial spin labeling (ASL) perfusion imaging could be used to quantitatively evaluate the microvascular density (MVD) of brain gliomas on a ''point-to-point'' basis by matching CBF areas and surgical biopsy sites as accurate as possible. The study enrolled 47 patients with treatment-naive brain gliomas who underwent preoperative ASL, 3D T1-weighted imaging with gadolinium contrast enhancement (3D T1C+), and T2 fluid acquisition of inversion recovery (T2FLAIR) sequences before stereotactic surgery. We histologically quantified MVD from CD34-stained sections of stereotactic biopsies and co-registered biopsy locations with localized CBF measurements. The correlation between CBF and MVD was determined using Spearman's correlation coefficient. P ≤.05 was considered statistically significant. Of the 47 patients enrolled in the study, 6 were excluded from the analysis because of brain shift or poor co-registration and localization of the biopsy site during surgery. Finally, 84 biopsies from 41 subjects were included in the analysis. CBF showed a statistically significant positive correlation with MVD (ρ = 0.567; P =.029). ASL can be a useful noninvasive perfusion MR method for quantitative evaluation of the MVD of brain gliomas. (orig.)
Time-dependent density-functional calculation of nuclear response functions
Nakatsukasa, Takashi
2017-01-01
Basic issues of the time-dependent density-functional theory are discussed, especially on the real-time calculation of the linear response functions. Some remarks on the derivation of the time-dependent Kohn-Sham equations and on the numerical methods are given.
Elucidation of spin echo small angle neutron scattering correlation functions through model studies.
Shew, Chwen-Yang; Chen, Wei-Ren
2012-02-14
Several single-modal Debye correlation functions to approximate part of the overall Debey correlation function of liquids are closely examined for elucidating their behavior in the corresponding spin echo small angle neutron scattering (SESANS) correlation functions. We find that the maximum length scale of a Debye correlation function is identical to that of its SESANS correlation function. For discrete Debye correlation functions, the peak of SESANS correlation function emerges at their first discrete point, whereas for continuous Debye correlation functions with greater width, the peak position shifts to a greater value. In both cases, the intensity and shape of the peak of the SESANS correlation function are determined by the width of the Debye correlation functions. Furthermore, we mimic the intramolecular and intermolecular Debye correlation functions of liquids composed of interacting particles based on a simple model to elucidate their competition in the SESANS correlation function. Our calculations show that the first local minimum of a SESANS correlation function can be negative and positive. By adjusting the spatial distribution of the intermolecular Debye function in the model, the calculated SESANS spectra exhibit the profile consistent with that of hard-sphere and sticky-hard-sphere liquids predicted by more sophisticated liquid state theory and computer simulation. © 2012 American Institute of Physics
Elucidating Cellular Population Dynamics by Molecular Density Function Perturbations
Directory of Open Access Journals (Sweden)
Thanneer Malai Perumal
2018-01-01
Full Text Available Studies performed at single-cell resolution have demonstrated the physiological significance of cell-to-cell variability. Various types of mathematical models and systems analyses of biological networks have further been used to gain a better understanding of the sources and regulatory mechanisms of such variability. In this work, we present a novel sensitivity analysis method, called molecular density function perturbation (MDFP, for the dynamical analysis of cellular heterogeneity. The proposed analysis is based on introducing perturbations to the density or distribution function of the cellular state variables at specific time points, and quantifying how such perturbations affect the state distribution at later time points. We applied the MDFP analysis to a model of a signal transduction pathway involving TRAIL (tumor necrosis factor-related apoptosis-inducing ligand-induced apoptosis in HeLa cells. The MDFP analysis shows that caspase-8 activation regulates the timing of the switch-like increase of cPARP (cleaved poly(ADP-ribose polymerase, an indicator of apoptosis. Meanwhile, the cell-to-cell variability in the commitment to apoptosis depends on mitochondrial outer membrane permeabilization (MOMP and events following MOMP, including the release of Smac (second mitochondria-derived activator of caspases and cytochrome c from mitochondria, the inhibition of XIAP (X-linked inhibitor of apoptosis by Smac, and the formation of the apoptosome.
Density functional study on the derivatives of purine.
Wei-Jie, Chi; Lu-Lin, Li; Bu-Tong, Li; Hai-Shun, Wu
2012-08-01
The derivatives of purine are designed through substituting the hydrogen atoms on it for nitro and amino functional groups. Geometries and frequency are analyzed at the B3LYP/6-31 G** level of density functional theory(DFT). Heats of formation (HOF), bond dissociation energy(BDE) and detonation parameters (detonation velocity and detonation pressure) are obtained in detail at the same level. It is found that the BDE values of all derivatives are over 120KJ·mol(-1), and have high positive heats of formation. These derivatives possess excellent detonation properties, for B1, B2, and C, the detonation velocity are 9.58, 9.57,and 9.90 km·s(-1), and the detonation pressure are 43.40,46.05, and 46.37 Gpa, respectively, the detonation performances are better than cyclotrimethylenetrinitramine (RDX)and cyclotetramethylenetetranitramine (HMX). Hence, the derivations of purine may be promising well-behaved high energy density materials.
Nuclear charge radii: density functional theory meets Bayesian neural networks
Utama, R.; Chen, Wei-Chia; Piekarewicz, J.
2016-11-01
The distribution of electric charge in atomic nuclei is fundamental to our understanding of the complex nuclear dynamics and a quintessential observable to validate nuclear structure models. The aim of this study is to explore a novel approach that combines sophisticated models of nuclear structure with Bayesian neural networks (BNN) to generate predictions for the charge radii of thousands of nuclei throughout the nuclear chart. A class of relativistic energy density functionals is used to provide robust predictions for nuclear charge radii. In turn, these predictions are refined through Bayesian learning for a neural network that is trained using residuals between theoretical predictions and the experimental data. Although predictions obtained with density functional theory provide a fairly good description of experiment, our results show significant improvement (better than 40%) after BNN refinement. Moreover, these improved results for nuclear charge radii are supplemented with theoretical error bars. We have successfully demonstrated the ability of the BNN approach to significantly increase the accuracy of nuclear models in the predictions of nuclear charge radii. However, as many before us, we failed to uncover the underlying physics behind the intriguing behavior of charge radii along the calcium isotopic chain.
JDFTx: Software for joint density-functional theory
Directory of Open Access Journals (Sweden)
Ravishankar Sundararaman
2017-01-01
Full Text Available Density-functional theory (DFT has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units. This code hosts the development of joint density-functional theory (JDFT that combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.
Goodpaster, Jason D; Barnes, Taylor A; Manby, Frederick R; Miller, Thomas F
2012-12-14
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the accuracy and stability of WFT-in-DFT embedding calculations. In particular, we develop spin-dependent embedding potentials in both restricted and unrestricted orbital formulations to enable WFT-in-DFT embedding for open-shell systems, and develop an orbital-occupation-freezing technique to improve the convergence of optimized effective potential calculations that arise in the evaluation of the embedding potential. The new techniques are demonstrated in applications to the van-der-Waals-bound ethylene-propylene dimer and to the hexa-aquairon(II) transition-metal cation. Calculation of the dissociation curve for the ethylene-propylene dimer reveals that WFT-in-DFT embedding reproduces full CCSD(T) energies to within 0.1 kcal/mol at all distances, eliminating errors in the dispersion interactions due to conventional exchange-correlation (XC) functionals while simultaneously avoiding errors due to subsystem partitioning across covalent bonds. Application of WFT-in-DFT embedding to the calculation of the low-spin/high-spin splitting energy in the hexaaquairon(II) cation reveals that the majority of the dependence on the DFT XC functional can be eliminated by treating only the single transition-metal atom at the WFT level; furthermore, these calculations demonstrate the substantial effects of open-shell contributions to the embedding potential, and they suggest that restricted open-shell WFT-in-DFT embedding provides better accuracy than unrestricted open-shell WFT-in-DFT embedding due to the removal of spin contamination.
Functional renormalization group and Kohn-Sham scheme in density functional theory
Liang, Haozhao; Niu, Yifei; Hatsuda, Tetsuo
2018-04-01
Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the functional renormalization group and the Kohn-Sham scheme in density functional theory. The key idea is to solve the renormalization group flow for the effective action decomposed into the mean-field part and the correlation part. Also, we propose a simple practical method to quantify the uncertainty associated with the truncation of the correlation part. By taking the φ4 theory in zero dimension as a benchmark, we demonstrate that our method shows extremely fast convergence to the exact result even for the highly strong coupling regime.
Wuyts, Floris; Clement, Gilles; Naumov, Ivan; Kornilova, Ludmila; Glukhikh, Dmitriy; Hallgren, Emma; MacDougall, Hamish; Migeotte, Pierre-Francois; Delière, Quentin; Weerts, Aurelie; Moore, Steven; Diedrich, Andre
In 13 cosmonauts, the vestibulo-autonomic reflex was investigated before and after 6 months duration spaceflight. Cosmonauts were rotated on the mini-centrifuge VVIS, which is installed in Star City. Initially, this mini-centrifuge flew on board of the Neurolab mission (STS-90), and served to generate intermittent artificial gravity during that mission, with apparent very positive effects on the preservation of the orthostatic tolerance upon return to earth in the 4 crew members that were subjected to the rotations in space. The current experiments SPIN and GAZE-SPIN are control experiments to test the hypothesis that intermittent artificial gravity in space can serve as a counter measure against several deleterious effects of microgravity. Additionally, the effect of microgravity on the gaze holding system is studied as well. Cosmonauts from a long duration stay in the International Space Station were tested on the VVIS (1 g centripetal interaural acceleration; consecutive right-ear-out anti-clockwise and left-ear-out clockwise measurement) on 5 different days. Two measurements were scheduled about one month and a half prior to launch and the remaining three immediately after their return from space (typically on R+2, R+4, R+9; R = return day from space). The ocular counter roll (OCR) as a measure of otolith function was measured on before, during and after the rotation in the mini centrifuge, using infrared video goggles. The perception of verticality was monitored using an ultrasound system. Gaze holding was tested before, during and after rotation. After the centrifugation part, the crew was installed on a tilt table, and instrumented with several cardiovascular recording equipment (ECG, continuous blood pressure monitoring, respiratory monitoring), as well as with impedance measurement devices to investigate fluid redistribution throughout the operational tilt test. To measure heart rate variability parameters, imposed breathing periods were included in the
Deep inelastic scattering structure functions of holographic spin-1 hadrons with N f ≥ 1
Koile, Ezequiel; Macaluso, Sebastian; Schvellinger, Martin
2014-01-01
Two-point current correlation functions of the large N limit of supersymmetric and non-supersymmetric Yang-Mills theories at strong coupling are investigated in terms of their string theory dual models with quenched flavors. We consider non-Abelian global symmetry currents, which allow one to investigate vector mesons with N f > 1. From the correlation functions we construct the deep inelastic scattering hadronic tensor of spin-one mesons, obtaining the corresponding eight structure functions for polarized vector mesons. We obtain several relations among the structure functions. Relations among some of theirmoments are also derived. Aspects of the sub-leading contributions in the 1 /N and N f /N expansions are discussed. At leading order we find a universal behavior of the hadronic structure functions.
Vozková, Markéta
2011-01-01
1 ABSTRACT The aim of this text is to provide an analysis of the phenomenon of spin doctoring in the Euro-Atlantic area. Spin doctors are educated people in the fields of semiotics, cultural studies, public relations, political communication and especially familiar with the infrastructure and the functioning of the media industry. Critical reflection of manipulative communication techniques puts spin phenomenon in historical perspective and traces its practical use in today's social communica...
Analysis of NMR shifts and spin-spin coupling constants in L-Alanyl-LAlanine zwitterion
Czech Academy of Sciences Publication Activity Database
Sychrovský, Vladimír; Špirko, Vladimír; Šebestík, Jaroslav; Kapitán, Josef; Buděšínský, Miloš; Bouř, Petr
2005-01-01
Roč. 59, 7/8 (2005), s. 453 ISSN 0009-4293. [International Conference on the Applications of Density Functional Theory in Chemistry and Physics /11./. 11.09.2005-15.09.2005, Geneva] Institutional research plan: CEZ:AV0Z40550506 Keywords : NMR shifts * spin-spin coupling Subject RIV: CF - Physical ; Theoretical Chemistry
Olive oil phenolic compounds and high-density lipoprotein function.
Hernáez, Alvaro; Farràs, Marta; Fitó, Montserrat
2016-02-01
The functional capacities of high-density lipoproteins (HDLs) reflect the physiological role of the particle better than the quantity of HDL cholesterol. Owing to its phenolic compounds, the consumption of virgin olive oil has emerged as a promising therapy to promote these capacities. This review highlights the human studies that explain these benefits and explores some possible mechanisms. The consumption of olive oil phenolic compounds increased the ability of HDLs to pick up cholesterol excess in peripheral cells (the cholesterol efflux capacity). Olive oil phenolic compounds have also been shown to improve HDL antioxidant capacities and some anti-inflammatory traits. These changes respond to an improvement of HDL oxidative status and composition. Novel strategies to increase HDL functional capacities are in demand from clinicians. The attainment of a fully-functional HDL through dietary or lifestyle changes is a priority in cardiovascular research. Within this context, the consumption of virgin olive oil, because of its phenolic compounds, may be a relevant protective approach. Further studies in large-scale, randomized controlled trials are, however, required to confirm these effects in HDL functionality.
Ponce-Pérez, R; Cocoletzi, Gregorio H; Takeuchi, Noboru
2017-11-28
Spin-polarized first-principles total-energy calculations have been performed to investigate the possible chain reaction of acetylene molecules mediated by hydrogen abstraction on hydrogenated hexagonal boron nitride monolayers. Calculations have been done within the periodic density functional theory (DFT), employing the PBE exchange correlation potential, with van der Waals corrections (vdW-DF). Reactions at two different sites have been considered: hydrogen vacancies on top of boron and on top of nitrogen atoms. As previously calculated, at the intermediate state of the reaction, when the acetylene molecule is attached to the surface, the adsorption energy is of the order of -0.82 eV and -0.20 eV (measured with respect to the energy of the non interacting molecule-substrate system) for adsorption on top of boron and nitrogen atoms, respectively. After the hydrogen abstraction takes place, the system gains additional energy, resulting in adsorption energies of -1.52 eV and -1.30 eV, respectively. These results suggest that the chain reaction is energetically favorable. The calculated minimum energy path (MEP) for hydrogen abstraction shows very small energy barriers of the order of 5 meV and 22 meV for the reaction on top of boron and nitrogen atoms, respectively. Finally, the density of states (DOS) evolution study helps to understand the chain reaction mechanism. Graphical abstract Acetylene chain reaction on hydrogenated boron nitride monolayers.
Density functional study of BiSbTeSe{sub 2} topological insulator thin films
Energy Technology Data Exchange (ETDEWEB)
Mohammadpourrad, Zahra; Abolhassani, Mohammadreza [Department of Physics, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of)
2017-08-15
In this work, using density functional theory calculations, we have investigated the band topology of bulk BiSbTeSe{sub 2} and its thin film electronic properties in several thicknesses. It is one member of the quaternary compounds Bi{sub 2-x}Sb{sub x}Te{sub 3-y}Se{sub y} (BSTS) with the best intrinsic bulk insulating behavior. Based on our calculations we have found that a band inversion at Γ-point is induced when spin-orbit coupling is turned on, with an energy gap of about 0.318 eV. The film thickness has an effect on the surface states such that a gap opens at Dirac point in 6 quintuple-layers film and with decrease in thickness, the magnitude of the gap increases. The atomic contributions have been mapped out for the first few layers of thin films to demonstrate the surface states. The relative charge density has been calculated layer-wise and the penetration depth of the surface states into the bulk region is found to be about 2.5-3.5 quintuple layers, depending on the termination species of thin films. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Hermes, Matthew R; Hirata, So
2015-09-14
One-dimensional (1D) solids exhibit a number of striking electronic structures including charge-density wave (CDW) and spin-density wave (SDW). Also, the Peierls theorem states that at zero temperature, a 1D system predicted by simple band theory to be a metal will spontaneously dimerize and open a finite fundamental bandgap, while at higher temperatures, it will assume the equidistant geometry with zero bandgap (a Peierls transition). We computationally study these unique electronic structures and transition in polyyne and all-trans polyacetylene using finite-temperature generalizations of ab initio spin-unrestricted Hartree-Fock (UHF) and spin-restricted coupled-cluster doubles (CCD) theories, extending upon previous work [He et al., J. Chem. Phys. 140, 024702 (2014)] that is based on spin-restricted Hartree-Fock (RHF) and second-order many-body perturbation (MP2) theories. Unlike RHF, UHF can predict SDW as well as CDW and metallic states, and unlike MP2, CCD does not diverge even if the underlying RHF reference wave function is metallic. UHF predicts a gapped SDW state with no dimerization at low temperatures, which gradually becomes metallic as the temperature is raised. CCD, meanwhile, confirms that electron correlation lowers the Peierls transition temperature. Furthermore, we show that the results from all theories for both polymers are subject to a unified interpretation in terms of the UHF solutions to the Hubbard-Peierls model using different values of the electron-electron interaction strength, U/t, in its Hamiltonian. The CCD wave function is shown to encompass the form of the exact solution of the Tomonaga-Luttinger model and is thus expected to describe accurately the electronic structure of Luttinger liquids.
Density functional theory of the electrical double layer: the RFD functional
International Nuclear Information System (INIS)
Gillespie, Dirk; Valisko, Monika; Boda, Dezso
2005-01-01
Density functional theory (DFT) of electrolytes is applied to the electrical double layer under a wide range of conditions. The ions are charged, hard spheres of different size and valence, and the wall creating the double layer is uncharged, weakly charged, and strongly charged. Under all conditions, the density and electrostatic potential profiles calculated using the recently proposed RFD electrostatic functional (Gillespie et al 2002 J. Phys.: Condens. Matter 14 12129; 2003 Phys. Rev. E 68 031503) compare well to Monte Carlo simulations. When the wall is strongly charged, the RFD functional results agree with the results of a simpler perturbative electrostatic DFT, but the two functionals' results qualitatively disagree when the wall is uncharged or weakly charged. The RFD functional reproduces these phenomena of weakly charged double layers. It also reproduces bulk thermodynamic quantities calculated from pair correlation functions
Hydrogen Adsorption on Nearly Zigzag-Edged Nanoribbons: A Density Functional Theory Study.
Mananghaya, Michael Rivera; Santos, Gil Nonato; Yu, Dennis; Stampfl, Catherine
2017-11-16
The realistic shapes of N doped graphene nanoribbons (GNRs) can be realized by considering nearly zigzag-edged (NZE) imperfections and pyridine defects (3NV). The paper focuses on NZE-GNRs with 3NV that is populated by Scandium abbreviated as Sc/NZE-3NVGNRs. Systematic calculations have clarified roles of the nano-shapes of NZE-3NVGNRs in its formation, energetics, stability and electron states functionalized with Sc using density functional theory (DFT) formalisms. According to DFT calculations, the magnitude of the spin that is attributed to the rise of magnetic order is closely linked to the altered shape of the ribbon edges. Also, calculations show that the stability of Sc functionalization at the 3NV and NZE site is thermodynamically stable and is dictated by a strong binding energy (BE). The magnitude of the BE is enhanced when the zigzag edge is short or the ribbon width is narrow, suggesting a reduced clustering of Sc atoms over the Sc-doped NZE-3NVGNRs. Results also show that as the length of the zigzag edge in Sc/NZE-3NVGNRs increases it creates considerable distortion on the appearance of the structure. Finally, the Sc/NZE-3NVGNRs as a potential candidate for hydrogen storage was evaluated and it was found that it could adsorb multiple hydrogen molecules.
The probability density function (PDF) of Lagrangian Turbulence
Birnir, B.
2012-12-01
The statistical theory of Lagrangian turbulence is derived from the stochastic Navier-Stokes equation. Assuming that the noise in fully-developed turbulence is a generic noise determined by the general theorems in probability, the central limit theorem and the large deviation principle, we are able to formulate and solve the Kolmogorov-Hopf equation for the invariant measure of the stochastic Navier-Stokes equations. The intermittency corrections to the scaling exponents of the structure functions require a multiplicative (multipling the fluid velocity) noise in the stochastic Navier-Stokes equation. We let this multiplicative noise, in the equation, consists of a simple (Poisson) jump process and then show how the Feynmann-Kac formula produces the log-Poissonian processes, found by She and Leveque, Waymire and Dubrulle. These log-Poissonian processes give the intermittency corrections that agree with modern direct Navier-Stokes simulations (DNS) and experiments. The probability density function (PDF) plays a key role when direct Navier-Stokes simulations or experimental results are compared to theory. The statistical theory of turbulence is determined, including the scaling of the structure functions of turbulence, by the invariant measure of the Navier-Stokes equation and the PDFs for the various statistics (one-point, two-point, N-point) can be obtained by taking the trace of the corresponding invariant measures. Hopf derived in 1952 a functional equation for the characteristic function (Fourier transform) of the invariant measure. In distinction to the nonlinear Navier-Stokes equation, this is a linear functional differential equation. The PDFs obtained from the invariant measures for the velocity differences (two-point statistics) are shown to be the four parameter generalized hyperbolic distributions, found by Barndorff-Nilsen. These PDF have heavy tails and a convex peak at the origin. A suitable projection of the Kolmogorov-Hopf equations is the
Measurement of the spin-dependent structure-functions of the proton and the deuteron
2002-01-01
% NA47 %title \\\\ \\\\The physics motivation of the experiments of the Spin Muon Collaboration is to better understand how the nucleon spin is built-up by its partons and to test the fundamental Bjorken sum rule. \\\\ \\\\The spin-dependent structure functions $g _{1}(x)$ of the proton and the deuteron are determined from the measured cross section asymmetries for deep inelastic scattering of longitudinally polarized muons from longitudinally polarized nucleons. The experiment is similar to the NA2 one of the European Muon Collaboration in which the violation of the Ellis-Jaffe sum rule for the proton was found. \\\\ \\\\The apparatus is the upgraded forward spectrometer which was used originally by the European and New Muon Collaborations. To minimize the systematic uncertainties the target contains two oppositely polarized cells, which were exposed to the muon beam simultaneously. For the experiments in 1991 and 1992 the original EMC polarized target was reinstalled. In 1993 a new polarized target was put into operati...
Measurement of the spin-dependent structure-functions of the proton and the deuteron
2002-01-01
% NA47 %title \\\\ \\\\The physics motivation of the experiments of the Spin Muon Collaboration is to better understand how the nucleon spin is built-up by its partons and to test the fundamental Bjorken sum rule. \\\\ \\\\The spin-dependent stucture functions g$ _{1} $(x) of the proton and the deuteron are determined from the measured cross section asymmetries for deep inelastic scattering of longitudinally polarized muons from longitudinally polarized nucleons. The experiment is similar to the NA2 one of the European Muon Collaboration in which the violation of the Ellis-Jaffe sum rule for the proton was found. \\\\ \\\\The apparatus is the upgraded forward spectrometer which was used originally by the European and New Muon Collaborations. To minimize the systematic uncertainties the target contains two oppositely polarized cells, which were exposed to the muon beam simultaneously. For the experiments in 1991 and 1992 the original EMC polarized target was reinstalled. In 1993 a new polarized target was put into operati...
Energy Technology Data Exchange (ETDEWEB)
Kitanine, N
2007-09-15
Spin chains are the basic elements of integrable quantum models. These models have direct applications in condense matter theory, in statistical physics, in quantum optics, in field theory and even in string theory but they are also important because they enable us to solve, in an exact manner, non-perturbative phenomena that otherwise would stay unresolved. The method described in this work is based on the algebraic Bethe Ansatz. It is shown how this method can be used for the computation of null temperature correlation functions of the Heisenberg 1/2 spin chain. The important point of this approach is the solution of the inverse quantum problem given by the XXZ spin chain. This solution as well as a simple formulae for the scalar product of the Bethe states, have enabled us to get the most basic correlation functions under the form of multiple integrals. The formalism of multiple integrals open the way for asymptotic analysis for a few physical quantities like the probability of vacuum formation. It is worth noticing that this formalism can give exact results for two-point functions that are the most important correlation functions for applications. A relationship has been discovered between these multiple integrals and the sum of the form factors. The results have been extended to dynamical correlation functions. (A.C.)
Zheng, Xiao; Yam, ChiYung; Wang, Fan; Chen, GuanHua
2011-08-28
We present the time-dependent holographic electron density theorem (TD-HEDT), which lays the foundation of time-dependent density-functional theory (TDDFT) for open electronic systems. For any finite electronic system, the TD-HEDT formally establishes a one-to-one correspondence between the electron density inside any finite subsystem and the time-dependent external potential. As a result, any electronic property of an open system in principle can be determined uniquely by the electron density function inside the open region. Implications of the TD-HEDT on the practicality of TDDFT are also discussed.
Romaniello, P; de Boeij, P L
2005-04-22
We included relativistic effects in the formulation of the time-dependent current-density-functional theory for the calculation of linear response properties of metals [P. Romaniello and P. L. de Boeij, Phys. Rev. B (to be published)]. We treat the dominant scalar-relativistic effects using the zeroth-order regular approximation in the ground-state density-functional theory calculations, as well as in the time-dependent response calculations. The results for the dielectric function of gold calculated in the spectral range of 0-10 eV are compared with experimental data reported in literature and recent ellipsometric measurements. As well known, relativistic effects strongly influence the color of gold. We find that the onset of interband transitions is shifted from around 3.5 eV, obtained in a nonrelativistic calculation, to around 1.9 eV when relativity is included. With the inclusion of the scalar-relativistic effects there is an overall improvement of both real and imaginary parts of the dielectric function over the nonrelativistic ones. Nevertheless some important features in the absorption spectrum are not well reproduced, but can be explained in terms of spin-orbit coupling effects. The remaining deviations are attributed to the underestimation of the interband gap (5d-6sp band gap) in the local-density approximation and to the use of the adiabatic local-density approximation in the response calculation.
Measurement of the Proton and Deuteron Spin Structure Functions G1 and G2
Energy Technology Data Exchange (ETDEWEB)
Tobias, Al
2003-04-02
The SLAC experiment E155 was a deep-inelastic scattering experiment that scattered polarized electrons off polarized proton and deuteron targets in the effort to measure precisely the proton and deuteron spin structure functions. The nucleon structure functions g{sub 1} and g{sub 2} are important quantities that help test our present models of nucleon structure. Such information can help quantify the constituent contributions to the nucleon spin. The structure functions g{sub 1}{sup p} and G{sub 1}{sup d} have been measured over the kinematic range 0.01 {le} x {le} 0.9 and 1 {le} Q{sup 2} {le} 40 GeV{sup 2} by scattering 48.4 GeV longitudinally polarized electrons off longitudinally polarized protons and deuterons. In addition, the structure functions g{sub 2}{sup p} and g{sub 2}{sup d} have been measured over the kinematic range 0.01 {le} x {le} 0.7 and 1 {le} Q{sup 2} {le} 17 GeV{sup 2} by scattering 38.8 GeV longitudinally polarized electrons off transversely polarized protons and deuterons. The measurements of g{sub 1} confirm the Bjorken sum rule and find the net quark polarization to be {Delta}{Sigma} = 0.23 {+-} 0.04 {+-} 0.6 while g{sub 2} is found to be consistent with the g{sub 2}{sup WW} model.
International Nuclear Information System (INIS)
Guslienko, Konstantin Y.; Slavin, Andrei N.
2011-01-01
We present derivation of the magnetostatic Green's functions used in calculations of spin-wave spectra of finite-size non-ellipsoidal (rectangular) magnetic elements. The elements (dots) are assumed to be single domain particles having uniform static magnetization. We consider the case of flat dots, when the in-plane dot size is much larger than the dot height (film thickness), and assume the uniform distribution of the variable magnetization along the dot height. The limiting cases of magnetic waveguides with rectangular cross-section and thin magnetic stripes are also considered. The developed method of tensorial Green's functions is used to solve the Maxwell equations in the magnetostatic limit, and to represent the Landau-Lifshitz equation of motion for the magnetization of a magnetic element in a closed integro-differential form. - Highlights: → The Green's functions method is used to solve the magnetostatic equations. → Explicit Green's functions are written for thin magnetic dots and stripes. → Spin-wave frequencies for finite rectangular magnetic elements are calculated.
Liu, Weiwen
The continual downsizing of the basic functional units used in the electronics industry has motivated the study of the quantum computation and related topics. To overcome the limitations of classical physics and engineering, some unique quantum mechanical features, especially entanglement and superpositions have begun to be considered as important properties for future bits. Including these quantum mechanical features is attractive because the ability to utilize quantum mechanics can dramatically enhance computational power. Among the various ways of constructing the basic building blocks for quantum computation, we are particularly interested in using spins inside epitaxially grown InAs/GaAs quantum dot molecules as quantum bits (qubits). The ability to design and engineer nanostructures with tailored quantum properties is critical to engineering quantum computers and other novel electro-optical devices and is one of the key challenges for scaling up new ideas for device application. In this thesis, we will focus on how the structure and composition of quantum dot molecules can be used to control spin properties and charge interactions. Tunable spin and charge properties can enable new, more scalable, methods of initializing and manipulating quantum information. In this thesis, we demonstrate one method to enable electric-field tunability of Zeeman splitting for a single electron spin inside a quantum dot molecules by using heterostructure engineering techniques to modify the barrier that separates quantum dots. We describe how these structural changes to the quantum dot molecules also change charge interactions and propose ways to use this effect to enable accurate measurement of coulomb interactions and possibly charge occupancy inside these complicated quantum dot molecules.
Abreu, P; Adye, T; Alekseev, G D; Alemany, R; Allport, P P; Almehed, S; Amaldi, Ugo; Amato, S; Andersson, P; Andreazza, A; Antilogus, P; Apel, W D; Arnoud, Y; Åsman, B; Augustin, J E; Augustinus, A; Baillon, Paul; Bambade, P; Barão, F; Barbi, M S; Barbiellini, Guido; Bardin, Dimitri Yuri; Barker, G; Baroncelli, A; Bärring, O; Bates, M J; Battaglia, Marco; Baubillier, M; Baudot, J; Becks, K H; Begalli, M; Beillière, P; Belokopytov, Yu A; Benvenuti, Alberto C; Bérat, C; Berggren, M; Bertini, D; Bertrand, D; Besançon, M; Bianchi, F; Bigi, M; Bilenky, S M; Billoir, P; Bizouard, M A; Bloch, D; Blume, M; Bonesini, M; Bonivento, W; Booth, P S L; Borgland, A W; Borisov, G; Bosio, C; Botner, O; Boudinov, E; Bouquet, B; Bourdarios, C; Bowcock, T J V; Bozzo, M; Branchini, P; Brand, K D; Brenke, T; Brenner, R A; Bricman, C; Brown, R C A; Brückman, P; Brunet, J M; Bugge, L; Buran, T; Burgsmüller, T; Buschmann, P; Cabrera, S; Caccia, M; Calvi, M; Camacho-Rozas, A J; Camporesi, T; Canale, V; Canepa, M; Cao, F; Carena, F; Carroll, L; Caso, Carlo; Castillo-Gimenez, M V; Cattai, A; Cavallo, F R; Chabaud, V; Chapkin, M M; Charpentier, P; Chaussard, L; Checchia, P; Chelkov, G A; Chen, M; Chierici, R; Chliapnikov, P V; Chochula, P; Chorowicz, V; Chudoba, J; Cindro, V; Collins, P; Contri, R; Cortina, E; Cosme, G; Cossutti, F; Cowell, J H; Crawley, H B; Crennell, D J; Crosetti, G; Cuevas-Maestro, J; Czellar, S; Dahm, J; D'Almagne, B; Dam, M; Damgaard, G; Dauncey, P D; Davenport, Martyn; Da Silva, W; Deghorain, A; Della Ricca, G; Delpierre, P A; Demaria, N; De Angelis, A; de Boer, Wim; De Brabandere, S; De Clercq, C; La Vaissière, C de; De Lotto, B; De Min, A; De Paula, L S; Dijkstra, H; Di Ciaccio, Lucia; Di Diodato, A; Djannati, A; Dolbeau, J; Doroba, K; Dracos, M; Drees, J; Drees, K A; Dris, M; Durand, J D; Edsall, D M; Ehret, R; Eigen, G; Ekelöf, T J C; Ekspong, Gösta; Elsing, M; Engel, J P; Erzen, B; Espirito-Santo, M C; Falk, E; Fanourakis, G K; Fassouliotis, D; Feindt, Michael; Fenyuk, A; Ferrari, P; Ferrer, A; Fichet, S; Filippas-Tassos, A; Firestone, A; Fischer, P A; Föth, H; Fokitis, E; Fontanelli, F; Formenti, F; Franek, B J; Frodesen, A G; Frühwirth, R; Fulda-Quenzer, F; Fuster, J A; Galloni, A; Gamba, D; Gandelman, M; García, C; García, J; Gaspar, C; Gasparini, U; Gavillet, P; Gazis, E N; Gelé, D; Gerber, J P; Gerdyukov, L N; Gokieli, R; Golob, B; Gonçalves, P; Gopal, Gian P; Gorn, L; Górski, M; Guz, Yu; Gracco, Valerio; Graziani, E; Green, C; Grefrath, A; Gris, P; Grosdidier, G; Grzelak, K; Günther, M; Guy, J; Hahn, F; Hahn, S; Hajduk, Z; Hallgren, A; Hamacher, K; Harris, F J; Hedberg, V; Henriques, R P; Hernández, J J; Herquet, P; Herr, H; Hessing, T L; Heuser, J M; Higón, E; Holmgren, S O; Holt, P J; Holthuizen, D J; Hoorelbeke, S; Houlden, M A; Hrubec, Josef; Huet, K; Hultqvist, K; Jackson, J N; Jacobsson, R; Jalocha, P; Janik, R; Jarlskog, C; Jarlskog, G; Jarry, P; Jean-Marie, B; Johansson, E K; Jönsson, L B; Jönsson, P E; Joram, Christian; Juillot, P; Kaiser, M; Kapusta, F; Karafasoulis, K; Katsanevas, S; Katsoufis, E C; Keränen, R; Khokhlov, Yu A; Khomenko, B A; Khovanskii, N N; King, B J; Kjaer, N J; Klapp, O; Klein, H; Kluit, P M; Knoblauch, D; Kokkinias, P; Koratzinos, M; Korcyl, K; Kostyukhin, V; Kourkoumelis, C; Kuznetsov, O; Krammer, Manfred; Kreuter, C; Kronkvist, I J; Krstic, J; Krumshtein, Z; Krupinski, W; Kubinec, P; Kucewicz, W; Kurvinen, K L; Lacasta, C; Laktineh, I; Lamsa, J; Lanceri, L; Lane, D W; Langefeld, P; Laugier, J P; Lauhakangas, R; Leder, Gerhard; Ledroit, F; Lefébure, V; Legan, C K; Leisos, A; Leitner, R; Lemonne, J; Lenzen, Georg; Lepeltier, V; Lesiak, T; Libby, J; Liko, D; Lipniacka, A; Lippi, I; Lörstad, B; Loken, J G; López, J M; Loukas, D; Lutz, P; Lyons, L; MacNaughton, J N; Maehlum, G; Mahon, J R; Maio, A; Malmgren, T G M; Malychev, V; Mandl, F; Marco, J; Marco, R P; Maréchal, B; Margoni, M; Marin, J C; Mariotti, C; Markou, A; Martínez-Rivero, C; Martínez-Vidal, F; Martí i García, S; Masik, J; Matorras, F; Matteuzzi, C; Matthiae, Giorgio; Mazzucato, M; McCubbin, M L; McKay, R; McNulty, R; McPherson, G; Medbo, J; Meroni, C; Meyer, S; Meyer, W T; Myagkov, A; Michelotto, M; Migliore, E; Mirabito, L; Mitaroff, Winfried A; Mjörnmark, U; Moa, T; Møller, R; Mönig, K; Monge, M R; Morettini, P; Müller, H; Münich, K; Mulders, M; Mundim, L M; Murray, W J; Muryn, B; Myatt, Gerald; Myklebust, T; Naraghi, F; Navarria, Francesco Luigi; Navas, S; Nawrocki, K; Negri, P; Némécek, S; Neumann, W; Neumeister, N; Nicolaidou, R; Nielsen, B S; Nieuwenhuizen, M; Nikolaenko, V; Nikolenko, M; Niss, P; Nomerotski, A; Normand, Ainsley; Nygren, A; Oberschulte-Beckmann, W; Obraztsov, V F; Olshevskii, A G; Onofre, A; Orava, Risto; Orazi, G; Österberg, K; Ouraou, A; Paganini, P; Paganoni, M; Pain, R; Palka, H; Papadopoulou, T D; Papageorgiou, K; Pape, L; Parkes, C; Parodi, F; Parzefall, U; Passeri, A; Pegoraro, M; Peralta, L; Pernegger, H; Pernicka, Manfred; Perrotta, A; Petridou, C; Petrolini, A; Phillips, H T; Piana, G; Pierre, F; Pimenta, M; Podobnik, T; Podobrin, O; Pol, M E; Polok, G; Poropat, P; Pozdnyakov, V; Privitera, P; Pukhaeva, N; Pullia, Antonio; Radojicic, D; Ragazzi, S; Rahmani, H; Ratoff, P N; Read, A L; Reale, M; Rebecchi, P; Redaelli, N G; Regler, Meinhard; Reid, D; Reinhardt, R; Renton, P B; Resvanis, L K; Richard, F; Rídky, J; Rinaudo, G; Røhne, O M; Romero, A; Ronchese, P; Roos, L; Rosenberg, E I; Rosinsky, P; Roudeau, Patrick; Rovelli, T; Ruhlmann-Kleider, V; Ruiz, A; Rybicki, K; Saarikko, H; Sacquin, Yu; Sadovskii, A; Sajot, G; Salt, J; Sannino, M; Schneider, H; Schwickerath, U; Schyns, M A E; Sciolla, G; Scuri, F; Seager, P; Sedykh, Yu; Segar, A M; Seitz, A; Sekulin, R L; Serbelloni, L; Shellard, R C; Sheridan, A; Siegrist, P; Silvestre, R; Simonetto, F; Sissakian, A N; Skaali, T B; Smadja, G; Smirnov, N; Smirnova, O G; Smith, G R; Sokolov, A; Solovyanov, O; Sosnowski, R; Souza-Santos, D; Spassoff, Tz; Spiriti, E; Sponholz, P; Squarcia, S; Stampfer, D; Stanescu, C; Stanic, S; Stapnes, Steinar; Stavitski, I; Stevenson, K; Stocchi, A; Strauss, J; Strub, R; Stugu, B; Szczekowski, M; Szeptycka, M; Tabarelli de Fatis, T; Tavernet, J P; Tegenfeldt, F; Terranova, F; Thomas, J; Tilquin, A; Timmermans, J; Tkatchev, L G; Todorov, T; Todorova, S; Toet, D Z; Tomaradze, A G; Tonazzo, A; Tortora, L; Tranströmer, G; Treille, D; Tristram, G; Trombini, A; Troncon, C; Tsirou, A L; Turluer, M L; Tyapkin, I A; Tyndel, M; Tzamarias, S; Überschär, B; Ullaland, O; Uvarov, V; Valenti, G; Vallazza, E; van Apeldoorn, G W; van Dam, P; Van Eldik, J; Van Lysebetten, A; Vassilopoulos, N; Vegni, G; Ventura, L; Venus, W A; Verbeure, F; Verlato, M; Vertogradov, L S; Vilanova, D; Vincent, P; Vitale, L; Vlasov, E; Vodopyanov, A S; Vrba, V; Wahlen, H; Walck, C; Weiser, C; Wetherell, Alan M; Wicke, D; Wickens, J H; Wielers, M; Wilkinson, G R; Williams, W S C; Winter, M; Witek, M; Wlodek, T; Yi, J; Yip, K; Yushchenko, O P; Zach, F; Zaitsev, A; Zalewska-Bak, A; Zalewski, Piotr; Zavrtanik, D; Zevgolatakos, E; Zimin, N I; Zucchelli, G C; Zumerle, G
1997-01-01
The spin density matrix elements for the $\\rho^0$, K$^{*0}(892)$ and $\\phi$ produced in hadronic Z$^0$ decays are measured in the DELPHI detector. There is no evidence for spin alignment of the K$^{*0}(892)$ and $\\phi$ in the region $x_p \\leq 0.3$ ($x_p = p/p_{beam}$), where $\\rho_{00} = 0.33 \\pm 0.05$ and $\\rho_{00} = 0.30 \\pm 0.04$, respectively. In the fragmentation region, $x_p \\geq 0.4$, there is some indication for spin alignment of the $\\rho^0$ and K$^{*0}(892)$, since $\\rho_{00} = 0.43 \\pm 0.05$ and $\\rho_{00} = 0.46 \\pm 0.08$, respectively. These values are compared with those found in meson-induced hadronic reactions. For the $\\phi$, $\\rho_{00} = 0.30 \\pm 0.04$ for $x_p \\geq 0.4$ and $0.55 \\pm 0.10$ for $x_p \\geq 0.7$. The off-diagonal spin density matrix element $\\rho_{1-1}$ is consistent with zero in all cases.
Density functional theory and phytochemical study of 8-hydroxyisodiospyrin
Ullah, Zakir; Ata-ur-Rahman; Fazl-i-Sattar; Rauf, Abdur; Yaseen, Muhammad; Hassan, Waseem; Tariq, Muhammad; Ayub, Khurshid; Tahir, Asif Ali; Ullah, Habib
2015-09-01
Comprehensive theoretical and experimental studies of a natural product, 8-hydroxyisodiospyrin (HDO) have been carried out. Based on the correlation of experimental and theoretical data, an appropriate computational model was developed for obtaining the electronic, spectroscopic, and thermodynamic parameters of HDO. First of all, the exact structure of HDO is confirmed from the nice correlation of theory and experiment, prior to determination of its electroactive nature. Hybrid density functional theory (DFT) is employed for all theoretical simulations. The experimental and predicted IR and UV-vis spectra [B3LYP/6-31+G(d,p) level of theory] have excellent correlation. Inter-molecular non-covalent interaction of HDO with different gases such as NH3, CO2, CO, H2O is investigated through geometrical counterpoise (gCP) i.e., B3LYP-gCP-D3/6-31G∗ method. Furthermore, the inter-molecular interaction is also supported by geometrical parameters, electronic properties, thermodynamic parameters and charge analysis. All these characterizations have corroborated each other and confirmed the electroactive nature (non-covalent interaction ability) of HDO for the studied gases. Electronic properties such as Ionization Potential (IP), Electron Affinities (EA), electrostatic potential (ESP), density of states (DOS), HOMO, LUMO, and band gap of HDO have been estimated for the first time theoretically.
Hydrodynamic tensor density functional theory with correct susceptibility
Ovchinnikov, Igor V.; Bartell, Lizette A.; Neuhauser, Daniel
2007-04-01
In a previous work the authors developed a family of orbital-free tensor equations for the density functional theory [J. Chem. Phys. 124, 024105 (2006)]. The theory is a combination of the coupled hydrodynamic moment equation hierarchy with a cumulant truncation of the one-body electron density matrix. A basic ingredient in the theory is how to truncate the series of equation of motion for the moments. In the original work the authors assumed that the cumulants vanish above a certain order (N). Here the authors show how to modify this assumption to obtain the correct susceptibilities. This is done for N =3, a level above the previous study. At the desired truncation level a few relevant terms are added, which, with the right combination of coefficients, lead to excellent agreement with the Kohn-Sham Lindhard susceptibilities for an uninteracting system. The approach is also powerful away from linear response, as demonstrated in a nonperturbative study of a jellium with a repulsive core, where excellent matching with Kohn-Sham simulations is obtained, while the Thomas-Fermi and von Weiszacker methods show significant deviations. In addition, time-dependent linear response studies at the new N =3 level demonstrate the author's previous assertion that as the order of the theory is increased new additional transverse sound modes appear mimicking the random phase approximation transverse dispersion region.
Interactive design of probability density functions for shape grammars
Dang, Minh
2015-11-02
A shape grammar defines a procedural shape space containing a variety of models of the same class, e.g. buildings, trees, furniture, airplanes, bikes, etc. We present a framework that enables a user to interactively design a probability density function (pdf) over such a shape space and to sample models according to the designed pdf. First, we propose a user interface that enables a user to quickly provide preference scores for selected shapes and suggest sampling strategies to decide which models to present to the user to evaluate. Second, we propose a novel kernel function to encode the similarity between two procedural models. Third, we propose a framework to interpolate user preference scores by combining multiple techniques: function factorization, Gaussian process regression, autorelevance detection, and l1 regularization. Fourth, we modify the original grammars to generate models with a pdf proportional to the user preference scores. Finally, we provide evaluations of our user interface and framework parameters and a comparison to other exploratory modeling techniques using modeling tasks in five example shape spaces: furniture, low-rise buildings, skyscrapers, airplanes, and vegetation.
Building A Universal Nuclear Energy Density Functional (UNEDF)
Energy Technology Data Exchange (ETDEWEB)
Carlson, Joe [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Furnstahl, Dick [The Ohio State Univ., Columbus, OH (United States); Horoi, Mihai [Central Michigan Univ., Mount Pleasant, MI (United States); Lusk, Rusty [Argonne National Lab. (ANL), Argonne, IL (United States); Nazarewicz, Witek [Univ. of Tennessee, Knoxville, TN (United States); Ng, Esmond [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Thompson, Ian [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Vary, James [Iowa State Univ., Ames, IA (United States)
2012-09-30
During the period of Dec. 1 2006 - Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei, based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: first, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties; second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data; third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory. The main physics areas of UNEDF, defined at the beginning of the project, were: ab initio structure; ab initio functionals; DFT applications; DFT extensions; reactions.
Pairing States of Spin-3/2 Fermions: Symmetry-Enforced Topological Gap Functions
Venderbos, Jörn W. F.; Savary, Lucile; Ruhman, Jonathan; Lee, Patrick A.; Fu, Liang
2018-01-01
We study the topological properties of superconductors with paired j =3/2 quasiparticles. Higher spin Fermi surfaces can arise, for instance, in strongly spin-orbit coupled band-inverted semimetals. Examples include the Bi-based half-Heusler materials, which have recently been established as low-temperature and low-carrier density superconductors. Motivated by this experimental observation, we obtain a comprehensive symmetry-based classification of topological pairing states in systems with higher angular momentum Cooper pairing. Our study consists of two main parts. First, we develop the phenomenological theory of multicomponent (i.e., higher angular momentum) pairing by classifying the stationary points of the free energy within a Ginzburg-Landau framework. Based on the symmetry classification of stationary pairing states, we then derive the symmetry-imposed constraints on their gap structures. We find that, depending on the symmetry quantum numbers of the Cooper pairs, different types of topological pairing states can occur: fully gapped topological superconductors in class DIII, Dirac superconductors, and superconductors hosting Majorana fermions. Notably, we find a series of nematic fully gapped topological superconductors, as well as double- and triple-Dirac superconductors, with quadratic and cubic dispersion, respectively. Our approach, applied here to the case of j =3/2 Cooper pairing, is rooted in the symmetry properties of pairing states, and can therefore also be applied to other systems with higher angular momentum and high-spin pairing. We conclude by relating our results to experimentally accessible signatures in thermodynamic and dynamic probes.
The "JK-only" approximation in density matrix functional and wave function theory.
Kollmar, Christian
2004-12-15
Various energy functionals applying the "JK-only" approximation which leads to two-index two-electron integrals instead of four-index two-electron integrals in the electron-electron interaction term of the electronic energy are presented. Numerical results of multiconfiguration self-consistent field calculations for the best possible "JK-only" wave function are compared to those obtained from the pair excitation multiconfiguration self-consistent (PEMCSCF) method and two versions of density matrix functional theory. One of these is derived making explicit use of some necessary conditions for N representability of the second-order density matrix. It is shown that this method models the energy functional based on the best possible "JK-only" wave function with good accuracy. The calculations also indicate that only a minor fraction of the total correlation energy is incorporated by "JK-only" approaches for larger molecules. (c) 2004 American Institute of Physics
Gutzwiller density functional theory for solid hydrogen calculations
Liu, Jun; Yao, Yongxin; Liu, Chen; Lu, Wencai; Wang, Cai-Zhuang; Ho, Kai-Ming
2014-03-01
We have recently proposed a Gutzwiller density functional theory (G-DFT) by innovatively replacing the noninteracting trial wavefunction in Kohn-Sham DFT with the Gutzwiller projected trial wavefunction to explicitly account for correlation effects, which renders a renormalized correlation matrix in the calculation as the key ingredient in our theory. Our approach does not require adjustable Coulomb interaction parameters, nor need of double counting terms present in LDA +U and LDA +DMFT. Our method has been demonstrated to work well in hydrogen and nitrogen molecule systems. In the presentation we will show its performance on the Hydrogen solid by specifically work out the total energy curves for different phases discussed in the literature, and compare them against the benchmark Quantum Monte Carlo (QMC) calculations.
Electrocatalytic Activity and Selectivity - a Density Functional Theory Study
DEFF Research Database (Denmark)
Karamad, Mohammadreza
The focus of the current PhD thesis is to design new electro-catalysts, by changing the morphology and composition of the catalysts, to tune the electro-catalytic performance. We use Density Functional Theory (DFT) calculations, to examine activity, selectivity and stability of the designed electro...... by the location of Cu atoms into different layers of Pt(111). While the presence of Cu into the surface layer strengthens the interaction between surface and adsorbates, the presence of Cu atoms into the subsurface layer has the opposite effect. These findings can be used to design new electro...... reduction of CO2 at the cathode side: 1) high overpotential that hinders this reaction from being an energy efficient process, and 2) low selectivity towards desired reaction products. We have taken two approaches to improve the selectivity and activity in the reduction of CO2. Firstly, we create...
Study of spontaneous fission lifetimes using nuclear density functional theory
Directory of Open Access Journals (Sweden)
Sadhukhan Jhilam
2013-12-01
Full Text Available The spontaneous fission lifetimes have been studied microscopically by minimizing the collective action integral in a two-dimensional collective space of quadrupole moments (Q20, Q22 representing elongation and triaxiality. The microscopic collective potential and inertia tensor are obtained by solving the self-consistent Hartree-Fock-Bogoliubov (HFB equations with the Skyrme energy density functional and mixed pairing interaction. The mass tensor is computed within the perturbative Adiabatic Time-Dependent HFB (ATDHFB approach in the cranking approximation. The dynamic fission trajectories have been obtained by minimizing the collective action using two different numerical techniques. The values of spontaneous fission lifetimes obtained in this way are compared with the static results.
Density Functional Studies of Methanol Decomposition on Subnanometer Pd Clusters
Energy Technology Data Exchange (ETDEWEB)
Mehmood, Faisal; Greeley, Jeffrey P.; Curtiss, Larry A.
2009-12-31
A density functional theory study of the decomposition of methanol on subnanometer palladium clusters (primarily Pd4) is presented. Methanol dehydrogenation through C-H bond breaking to form hydroxymethyl (CH2OH) as the initial step, followed by steps involving formation of hydroxymethylene (CHOH), formyl (CHO), and carbon monoxide (CO), is found to be the most favorable reaction pathway. A competing dehydrogenation pathway with O-H bond breaking as the first step, followed by formation of methoxy (CH3O) and formaldehyde (CH2O), is slightly less favorable. In contrast, pathways involving C-O bond cleavage are much less energetically favorable, and no feasible pathways involving C-O bond formation to yield dimethyl ether (CH3OCH3) are found. Comparisons of the results are made with methanol decomposition products adsorbed on more extended Pd surfaces; all reaction intermediates are found to bind slightly more strongly to the clusters than to the surfaces.
Descriptions of carbon isotopes within the energy density functional theory
Energy Technology Data Exchange (ETDEWEB)
Ismail, Atef [Fundamental and Applied Sciences Department, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 31750 Tronoh, Perak, Malaysia and Department of Physics, Al-Azhar University, 71524 Assiut (Egypt); Cheong, Lee Yen; Yahya, Noorhana [Fundamental and Applied Sciences Department, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 31750 Tronoh, Perak (Malaysia); Tammam, M. [Department of Physics, Al-Azhar University, 71524 Assiut (Egypt)
2014-10-24
Within the energy density functional (EDF) theory, the structure properties of Carbon isotopes are systematically studied. The shell model calculations are done for both even-A and odd-A nuclei, to study the structure of rich-neutron Carbon isotopes. The EDF theory indicates the single-neutron halo structures in {sup 15}C, {sup 17}C and {sup 19}C, and the two-neutron halo structures in {sup 16}C and {sup 22}C nuclei. It is also found that close to the neutron drip-line, there exist amazing increase in the neutron radii and decrease on the binding energies BE, which are tightly related with the blocking effect and correspondingly the blocking effect plays a significant role in the shell model configurations.
Density functional theory studies of transition metal nanoparticles in catalysis
DEFF Research Database (Denmark)
Greeley, Jeffrey Philip; Rankin, Rees; Zeng, Zhenhua
2013-01-01
Periodic Density Functional Theory calculations are capable of providing powerful insights into the structural, energetics, and electronic phenomena that underlie heterogeneous catalysis on transition metal nanoparticles. Such calculations are now routinely applied to single crystal metal surfaces...... and to subnanometer metal clusters. Descriptions of catalysis on truly nanosized structures, however, are generally not as well developed. In this talk, I will illustrate different approaches to analyzing nanocatalytic phenomena with DFT calculations. I will describe case studies from heterogeneous catalysis...... and electrocatalysis, in which single crystal models are combined with Wulff construction-based ideas to produce descriptions of average nanocatalyst behavior. Then, I will proceed to describe explicitly DFT-based descriptions of catalysis on truly nanosized particles (
Density functional theory study of Al-doped hematite
International Nuclear Information System (INIS)
Rivera, Richard; Stashans, Arvids; Piedra, Lorena; Pinto, Henry P
2012-01-01
Using first-principles density functional theory calculations within the generalized gradient approximation (GGA) as well as the GGA+U approach, we study Al-doped α-Fe 2 O 3 crystals. Structural, electronic, magnetic and optical properties due to impurity incorporation have been investigated and discussed in detail. Atomic displacements and Bader charges on atoms have been computed, showing that Al dopant converts the chemical bonding in its neighbourhood into a more ionic one. This work enhances our knowledge about how a crystalline lattice reacts in the presence of an Al impurity. It was found that Al incorporation produces some local changes in the band structure of the material without the creation of local energy levels within the band gap. The results provide evidence for changes in the magnetic moments in the vicinity of a defect, which means that α-Fe 2 O 3 doped with aluminum might not act as an antiferromagnetic substance.
Nuclear level density and gamma strength function in 64Fe
Smith, M. K.; Spyrou, A.; Ahn, T.; Dombos, A. C.; Liddick, S. N.; Montes, F.; Naqvi, F.; Richman, D.; Schatz, H.; Brown, J.; Childers, K.; Crider, B. P.; Prokop, C. J.; Deleeuw, E.; Deyoung, P. A.; Langer, C.; Lewis, R.; Meisel, Z.; Pereira, J.; Quinn, S. J.; Schmidt, K.; Larsen, A. C.; Guttormsen, M.
2017-09-01
The Fe-Cd mass region exhibits enhanced collectivity and an unexpected increased in gamma-decay probability at low energies. These effects could be significant for r-process nucleosynthesis, where masses, beta-decay probabilities, and neutron capture cross sections are among the most important inputs. Neutron capture is notoriously difficult to measure; so the recent development of an indirect technique to constrain neutron-captures far from stability is especially valuable. This is the beta-Oslo method, which allows the extraction of the nuclear level density and gamma-ray strength function to compute neutron-capture cross sections. This work reports on 64Fe, populated via beta-decay of 64Mn at the National Superconducting Cyclotron Laboratory and measured with the 4pi Summing NaI (SuN) total gamma-ray spectrometer.
Probability density functions for CP-violating rephasing invariants
Fortin, Jean-François; Giasson, Nicolas; Marleau, Luc
2018-05-01
The implications of the anarchy principle on CP violation in the lepton sector are investigated. A systematic method is introduced to compute the probability density functions for the CP-violating rephasing invariants of the PMNS matrix from the Haar measure relevant to the anarchy principle. Contrary to the CKM matrix which is hierarchical, it is shown that the Haar measure, and hence the anarchy principle, are very likely to lead to the observed PMNS matrix. Predictions on the CP-violating Dirac rephasing invariant |jD | and Majorana rephasing invariant |j1 | are also obtained. They correspond to 〈 |jD | 〉 Haar = π / 105 ≈ 0.030 and 〈 |j1 | 〉 Haar = 1 / (6 π) ≈ 0.053 respectively, in agreement with the experimental hint from T2K of |jDexp | ≈ 0.032 ± 0.005 (or ≈ 0.033 ± 0.003) for the normal (or inverted) hierarchy.
Defects in AlSb: a density functional study
International Nuclear Information System (INIS)
Du, Mao-Hua
2009-01-01
We carry out density functional calculations to study both intrinsic and extrinsic defects in AlSb. We focus on the carrier compensation and trapping properties of these defects, which are important to the radiation detection applications. We show that the Sb antisite is a low-energy defect, baring much similarity to the As antisite in GaAs. The SbAl is effective in compensating holes induced by the residual carbon, but is also a deep electron trap that reduces the carrier drifting length. We discuss the possibility of using hydrogenated isovalent N impurity in AlSb and GaAs to pin the Fermi level without causing efficient carrier trapping.
Periodic Density Functional Theory Solver using Multiresolution Analysis with MADNESS
Harrison, Robert; Thornton, William
2011-03-01
We describe the first implementation of the all-electron Kohn-Sham density functional periodic solver (DFT) using multi-wavelets and fast integral equations using MADNESS (multiresolution adaptive numerical environment for scientific simulation; http://code.google.com/p/m-a-d-n-e-s-s). The multiresolution nature of a multi-wavelet basis allows for fast computation with guaranteed precision. By reformulating the Kohn-Sham eigenvalue equation into the Lippmann-Schwinger equation, we can avoid using the derivative operator which allows better control of overall precision for the all-electron problem. Other highlights include the development of periodic integral operators with low-rank separation, an adaptable model potential for nuclear potential, and an implementation for Hartree Fock exchange. This work was supported by NSF project OCI-0904972 and made use of resources at the Center for Computational Sciences at Oak Ridge National Laboratory under contract DE-AC05-00OR22725.
Density Functional Theory using Multiresolution Analysis with MADNESS
Thornton, Scott; Harrison, Robert
2012-02-01
We describe the first implementation of the all-electron Kohn-Sham density functional periodic solver (DFT) using multi-wavelets and fast integral equations using MADNESS (multiresolution adaptive numerical environment for scientific simulation; http://code.google.com/p/m-a-d-n-e-s-s). The multiresolution nature of a multi-wavelet basis allows for fast computation with guaranteed precision. By reformulating the Kohn-Sham eigenvalue equation into the Lippmann-Schwinger equation, we can avoid using the derivative operator which allows better control of overall precision for the all-electron problem. Other highlights include the development of periodic integral operators with low-rank separation, an adaptable model potential for the nuclear potential, and an implementation for Hartree-Fock exchange.
Comment on "Density functional theory is straying from the path toward the exact functional"
DEFF Research Database (Denmark)
Kepp, Kasper Planeta
2017-01-01
Medvedev et al (Reports, 6 January 2017, p. 49) argue that recent density functionals stray from the path toward exactness. This conclusion rests on very compact 1s2 and 1s22s2 systems favored by the Hartree-Fock picture. Comparison to actual energies for the same systems indicates that the "stra......Medvedev et al (Reports, 6 January 2017, p. 49) argue that recent density functionals stray from the path toward exactness. This conclusion rests on very compact 1s2 and 1s22s2 systems favored by the Hartree-Fock picture. Comparison to actual energies for the same systems indicates...
Tang, Shaobin; Cao, Zexing
2011-01-28
The interactions of nitrogen oxides NO(x) (x = 1,2,3) and N(2)O(4) with graphene and graphene oxides (GOs) were studied by the density functional theory. Optimized geometries, binding energies, and electronic structures of the gas molecule-adsorbed graphene and GO were determined on the basis of first-principles calculations. The adsorption of nitrogen oxides on GO is generally stronger than that on graphene due to the presence of the active defect sites, such as the hydroxyl and carbonyl functional groups and the carbon atom near these groups. These active defect sites increase the binding energies and enhance charge transfers from nitrogen oxides to GO, eventually leading to the chemisorption of gas molecules and the doping character transition from acceptor to donor for NO(2) and NO. The interaction of nitrogen oxides with GO with various functional groups can result in the formation of hydrogen bonds OH⋅⋅⋅O (N) between -OH and nitrogen oxides and new weak covalent bonds C⋅⋅⋅N and C⋅⋅⋅O, as well as the H abstraction to form nitrous acid- and nitric acidlike moieties. The spin-polarized density of states reveals a strong hybridization of frontier orbitals of NO(2) and NO(3) with the electronic states around the Fermi level of GO, and gives rise to the strong acceptor doping by these molecules and remarkable charge transfers from molecules to GO, compared to NO and N(2)O(4) adsorptions on GO. The calculated results show good agreement with experimental observations.
Magnetic Exchange Couplings from Local Spin Analysis
Joshi, Rajendra; Abate, Bayileyegn Akanie; Peralta, Juan
We propose a method to calculate the magnetic exchange coupling parameters in transition metal complexes from a single spin-configuration. Our method uses constraint density functional theory and a local spin population analysis in combination to a non spin formalism to effectively extract the magnetic exchange parameter from the derivative of the electronic energy and spin pair correlation values. We show proof-of-concept calculations on the H-He-H systems and small transition metal complexes. DOE DE-SC0005027.
The deuteron spin-dependent structure function and its first moment
Czech Academy of Sciences Publication Activity Database
Alexakhin, V. Yu.; Alexandrov, Yu.; Alexeev, G. D.; Alexeev, M.; Amoroso, A.; Badelek, B.; Balestra, F.; Ball, J.; Barth, J.; Baum, G.; Becker, M.; Bedfer, Y.; Bernet, C.; Bertini, R.; Bettinelli, M.; Birsa, R.; Bisplinghoff, J.; Bordalo, P.; Bradamante, F.; Bressan, A.; Brona, G.; Burtin, E.; Bussa, M.P.; Bytchkov, V.N.; Chapiro, A.; Cicuttin, A.; Colantoni, M.; Colavita, A.A.; Costa, S.; Crespo, M.L.; d'Hose, N.; Dalla Torre, S.; Das, S.; Dasgupta, S. S.; De Masi, R.; Dedek, N.; Demchenko, D.; Denisov, O.Yu.; Dhara, L.; Diaz, V.; Dinkelbach, A. M.; Donskov, S.V.; Dorofeev, V. A.; Doshita, N.; Duic, V.; Dunnweber, W.; Efremov, A.; Eversheim, P.D.; Eyrich, W.; Faessler, M.; Fauland, P.; Ferrero, A.; Ferrero, L.; Finger, M.; Finger jr., M.; Fischer, H.; Franz, J.; Friedrich, J.M.; Frolov, V.; Garfagnini, R.; Gautheron, F.; Gavrichtchouk, O.P.; Gerassimov, S.; Geyer, R.; Giorgi, M.; Gobbo, B.; Goertz, S.; Gorin, A.M.; Grajek, O.A.; Grasso, A.; Grube, B.; Guskov, A.; Haas, F.; Hannappel, J.; von Harrach, D.; Hasegawa, T.; Hedicke, S.; Heinsius, F.H.; Hermann, R.; Hess, C.; Hinterberger, F.; von Hodenberg, M.; Horikawa, N.; Horikawa, S.; Horn, I.; Ilgner, C.; Ioukaev, A.I.; Ivanchin, I.; Ivanov, O.; Iwata, T.; Jahn, R.; Janata, A.; Joosten, R.; Jouravlev, N. I.; Kabuss, E.; Kang, D.; Ketzer, B.; Khaustov, G.V.; Khokhlov, Yu.A.; Kisselev, Yu.; Klein, F.; Klimaszewski, K.; Koblitz, S.; Koivuniemi, J.H.; Kolosov, V.N.; Komissarov, E.V.; Kondo, K.; Konigsmann, K.; Konorov, I.; Konstantinov, V.F.; Korentchenko, A.S.; Korzenev, A.; Kotzinian, A.M.; Koutchinski, N.A.; Kouznetsov, O.; Kowalik, K.; Kramer, D.; Kravchuk, N.P.; Krivokhizhin, G.V.; Kroumchtein, Z.V.; Kubart, J.; Kuhn, R.; Kukhtin, V.; Kunne, F.; Kurek, K.; Ladygin, M.E.; Lamanna, M.; Le Goff, J.M.; Leberig, M.; Lednev, A.A.; Lehmann, A.; Lichtenstadt, J.; Liska, T.; Ludwig, I.; Maggiora, A.; Maggiora, M.; Magnon, A.; Mallot, G.K.; Marchand, C.; Marroncle, J.; Martin, A.; Marzec, J.; Masek, L.; Massmann, F.; Matsuda, T.; Matthia, D.; Maximov, A.N.; Meyer, W.; Mielech, A.; Mikhailov, Yu.V.; Moinester, M.A.; Nagel, T.; Nahle, O.; Nassalski, J.; Neliba, S.; Neyret, D.P.; Nikolaenko, V.I.; Nikolaev, K.; Nozdrin, A.A.; Obraztsov, V. F.; Olshevsky, A.G.; Ostrick, M.; Padee, A.; Pagano, P.; Panebianco, S.; Panzieri, D.; Paul, S.; Peshekhonov, D.V.; Peshekhonov, V.D.; Piragino, G.; Platchkov, S.; Pochodzalla, J.; Polak, J.; Polyakov, V.A.; Pontecorvo, G.; Popov, A.A.; Pretz, J.; Procureur, S.; Quintans, C.; Ramos, S.; Reicherz, G.; Rondio, E.; Rozhdestvensky, A.M.; Ryabchikov, D.; Samoylenko, V.D.; Sandacz, A.; Santos, H.; Sapozhnikov, M.G.; Savin, I.A.; Schiavon, P.; Schill, C.; Schmitt, L.; Schroeder, W.; Seeharsch, D.; Seimetz, M.; Setter, D.; Shevchenko, O.Yu.; Siebert, H.-W.; Silva, L.; Sinha, L.; Sissakian, A.N.; Slunecka, M.; Smirnov, G.I.; Sozzi, F.; Srnka, Aleš; Stinzing, F.; Stolarski, M.; Sugonyaev, V.P.; Sulc, M.; Sulej, R.; Tchalishev, V.V.; Tessaro, S.; Tessarotto, F.; Teufel, A.; Tkatchev, L.G.; Trippel, S.; Venugopal, G.; Virius, M.; Vlassov, N.V.; Webb, R.; Weise, E.; Weitzel, Q.; Windmolders, R.; Wislicki, W.; Zaremba, K.; Zavertyaev, M.; Zemlyanichkina, E.; Zhao, J.; Ziegler, R.; Zvyagin, A.
2007-01-01
Roč. 647, č. 1 (2007), s. 8-17 ISSN 0370-2693 R&D Projects: GA MŠk ME 492 Institutional research plan: CEZ:AV0Z20650511 Keywords : Deep inelastic scattering * Spin * Structure function * QCD analysis * A1 * g1 Subject RIV: BF - Elementary Particles and High Energy Physics Impact factor: 4.189, year: 2007 http://www.sciencedirect.com/science/article/B6TVN-4MYVG5P-1/2/387d70e7f30fb736514de259c62118d9
A density functional theory-based chemical potential equalisation ...
Indian Academy of Sciences (India)
Unknown
of the conceptual framework in this direction. Thus, a perturbation theory of chemical binding has been developed17–20 where the concept of chemical potential equalisation4,5 (CPE) has been generalised to include the concept of bond chemical potential,17,18 spin- polarised electronegativity19,20 etc., thereby incorpo-.
Airapetian, A.; Akopov, N.; Akopov, Z.; Andrus, A.; Aschenauer, E. C.; Augustyniak, W.; Avakian, R.; Avetissian, A.; Avetissian, E.; Belostotski, S.; Bianchi, N.; Blok, H. P.; Böttcher, H.; Bonomo, C.; Borissov, A.; Brüll, A.; Bryzgalov, V.; Capiluppi, M.; Capitani, G. P.; Cisbani, E.; Ciullo, G.; Contalbrigo, M.; Dalpiaz, P. F.; Deconinck, W.; de Leo, R.; Demey, M.; de Nardo, L.; de Sanctis, E.; Diefenthaler, M.; di Nezza, P.; Dreschler, J.; Düren, M.; Ehrenfried, M.; Elalaoui-Moulay, A.; Elbakian, G.; Ellinghaus, F.; Elschenbroich, U.; Fabbri, R.; Fantoni, A.; Felawka, L.; Frullani, S.; Funel, A.; Gabbert, D.; Gapienko, G.; Gapienko, V.; Garibaldi, F.; Gavrilov, G.; Gharibyan, V.; Giordano, F.; Gliske, S.; Grebeniouk, O.; Gregor, I. M.; Guler, H.; Hadjidakis, C.; Hartig, M.; Hasch, D.; Hasegawa, T.; Hesselink, W. H. A.; Hill, G.; Hillenbrand, A.; Hoek, M.; Holler, Y.; Hommez, B.; Hristova, I.; Iarygin, G.; Imazu, Y.; Ivanilov, A.; Izotov, A.; Jackson, H. E.; Jgoun, A.; Kaiser, R.; Keri, T.; Kinney, E.; Kisselev, A.; Kobayashi, T.; Kopytin, M.; Korotkov, V.; Kozlov, V.; Kravchenko, P.; Krivokhijine, V. G.; Lagamba, L.; Lamb, R.; Lapikás, L.; Lehmann, I.; Lenisa, P.; Liebing, P.; Linden-Levy, L. A.; Lorenzon, W.; Lu, S.; Lu, X.-R.; Ma, B.-Q.; Maiheu, B.; Makins, N. C. R.; Manaenkov, S. I.; Mao, Y.; Marianski, B.; Marukyan, H.; Mexner, V.; Miller, C. A.; Miyachi, Y.; Muccifora, V.; Murray, M.; Mussgiller, A.; Nagaitsev, A.; Nappi, E.; Naryshkin, Y.; Nass, A.; Negodaev, M.; Nowak, W.-D.; Osborne, A.; Pappalardo, L. L.; Perez-Benito, R.; Pickert, N.; Raithel, M.; Reggiani, D.; Reimer, P. E.; Reischl, A.; Reolon, A. R.; Riedl, C.; Rith, K.; Rock, S. E.; Rosner, G.; Rostomyan, A.; Rubacek, L.; Rubin, J.; Ryckbosch, D.; Salomatin, Y.; Sanjiev, I.; Schäfer, A.; Schnell, G.; Schüler, K. P.; Seitz, B.; Shearer, C.; Shibata, T.-A.; Shutov, V.; Stancari, M.; Statera, M.; Steffens, J. E.; Steijger, J. J. M.; Stenzel, H.; Stewart, J.; Stinzing, F.; Streit, J.; Tait, P.; Taroian, S.; Tchuiko, B.; Terkulov, A.; Trzcinski, A.; Tytgat, M.; Vandenbroucke, A.; van der Nat, P. B.; van der Steenhoven, G.; van Haarlem, Y.; van Hulse, C.; Varanda, M.; Veretennikov, D.; Vikhrov, V.; Vilardi, I.; Vogel, C.; Wang, S.; Yaschenko, S.; Ye, H.; Ye, Y.; Ye, Z.; Yen, S.; Yu, W.; Zeiler, D.; Zihlmann, B.; Zupranski, P.
2009-08-01
Spin Density Matrix Elements (SDMEs) describing the angular distribution of exclusive ρ 0 electroproduction and decay are determined in the HERMES experiment with 27.6 GeV beam energy and unpolarized hydrogen and deuterium targets. Eight (fifteen) SDMEs that are related (unrelated) to the longitudinal polarization of the beam are extracted in the kinematic region 1exchange amplitudes; these amplitudes are naturally generated with a quark-exchange mechanism.
Density functional theory + U modeling of polarons in organohalide lead perovskites
Directory of Open Access Journals (Sweden)
Eric Welch
2016-12-01
Full Text Available We investigate the possible formation of polarons in four organic perovskites (CH3NH3PbI3, CH3NH3PbBr3, CH3NH3PbCl3, and CH3NH3PbI2Cl1 using a density functional theory (DFT calculations with local potentials and hybrid functionals. We show that DFT+U method with U = 8 eV predicts a correct band-gap and matches the forces on ions from hybrid calculations. We then use the DFT + U approach to study the effect of polarons, i.e. to search the configuration space and locate the lowest energy localized band gap state self-trapped hole (STH. STH configurations were found for three pure halides and one mixed halide system. Spin orbit coupling (SOC was also taken into account and the results may be found in the supplementary material. This study focuses on the +U method; however, SOC corrections added to the DFT+U calculations also resulted in STH states in all four systems.
Modine, N. A.; Wright, A. F.; Lee, S. R.
The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Density functional theory (DFT) has been widely and successfully used to predict defect levels, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry developed the theory of carrier-capture by multiphonon emission in the 1970s and showed that carrier-capture cross-sections differ between defects primarily due to differences in their carrier capture activation energies. We present an approach to using DFT to calculate carrier capture activation energies that does not depend on an assumed configuration coordinate and that fully accounts for anharmonic effects, which can substantially modify carrier activation energies. We demonstrate our approach for intrinisic defects in GaAs and GaN and discuss how our results depend on the choice of exchange-correlation functional and the treatment of spin polarization. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.
Coupled spin and charge collective excitations in a spin polarized electron gas
International Nuclear Information System (INIS)
Marinescu, D.C.; Quinn, J.J.; Yi, K.S.
1997-01-01
The charge and longitudinal spin responses induced in a spin polarized quantum well by a weak electromagnetic field are investigated within the framework of the linear response theory. The authors evaluate the excitation frequencies for the intra- and inter-subband transitions of the collective charge and longitudinal spin density oscillations including many-body corrections beyond the random phase approximation through the spin dependent local field factors, G σ ± (q,ω). An equation-of-motion method was used to obtain these corrections in the limit of long wavelengths, and the results are given in terms of the equilibrium pair correlation function. The finite degree of spin polarization is shown to introduce coupling between the charge and spin density modes, in contrast with the result for an unpolarized system
The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory
Jin, Yifan; Bartlett, Rodney J.
2016-07-01
This manuscript presents the second, consistent density functional in the QTP (Quantum Theory Project) family, that is, the CAM-QTP(01). It is a new range-separated exchange-correlation functional in which the non-local exchange contribution is 100% at large separation. It follows the same basic principles of this family that the Kohn-Sham eigenvalues of the occupied orbitals approximately equal the vertical ionization energies, which is not fulfilled by most of the traditional density functional methods. This new CAM-QTP(01) functional significantly improves the accuracy of the vertical excitation energies especially for the Rydberg states in the test set. It also reproduces many other properties such as geometries, reaction barrier heights, and atomization energies.
The role of three-gluon correlation functions in the single spin asymmetry
Directory of Open Access Journals (Sweden)
Beppu Hiroo
2015-01-01
Full Text Available We study the twist-3 three-gluon contribution to the single spin asymmetry in the light-hadron production in pp collision in the framework of the collinear factorization. We derive the corresponding cross section formula in the leading order with respect to the QCD coupling constant. We also present a numerical calculation of the asymmetry at the RHIC energy, using a model for the three-gluon correlation functions suggested by the asymmetry for the D-meson production at RHIC. We found that the asymmetries for the light-hadron and the jet productions are very useful to constrain the magnitude and form of the correlation functions. Since the three-gluon correlation functions shift the asymmetry for all kinds of hadrons in the same direction, it is unlikely that they become a main source of the asymmetry.
Antisites in III-V semiconductors: Density functional theory calculations
Energy Technology Data Exchange (ETDEWEB)
Chroneos, A., E-mail: alex.chroneos@open.ac.uk [Engineering and Innovation, The Open University, Milton Keynes MK7 6AA (United Kingdom); Tahini, H. A. [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom); PSE Division, KAUST, Thuwal 23955-6900 (Saudi Arabia); Schwingenschlögl, U., E-mail: udo.schwingenschlogl@kaust.edu.sa [PSE Division, KAUST, Thuwal 23955-6900 (Saudi Arabia); Grimes, R. W., E-mail: r.grimes@imperial.ac.uk [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom)
2014-07-14
Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III = Al, Ga, and In and V = P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III{sub V}{sup q}) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V{sub III}{sup q}) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III{sub V}{sup q} defects dominate under III-rich conditions and V{sub III}{sup q} under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies.
Self-interaction corrections in density functional theory
International Nuclear Information System (INIS)
Tsuneda, Takao; Hirao, Kimihiko
2014-01-01
Self-interaction corrections for Kohn-Sham density functional theory are reviewed for their physical meanings, formulations, and applications. The self-interaction corrections get rid of the self-interaction error, which is the sum of the Coulomb and exchange self-interactions that remains because of the use of an approximate exchange functional. The most frequently used self-interaction correction is the Perdew-Zunger correction. However, this correction leads to instabilities in the electronic state calculations of molecules. To avoid these instabilities, several self-interaction corrections have been developed on the basis of the characteristic behaviors of self-interacting electrons, which have no two-electron interactions. These include the von Weizsäcker kinetic energy and long-range (far-from-nucleus) asymptotic correction. Applications of self-interaction corrections have shown that the self-interaction error has a serious effect on the states of core electrons, but it has a smaller than expected effect on valence electrons. This finding is supported by the fact that the distribution of self-interacting electrons indicates that they are near atomic nuclei rather than in chemical bonds
Hardness of FeB4: Density functional theory investigation
Zhang, Miao; Lu, Mingchun; Du, Yonghui; Gao, Lili; Lu, Cheng; Liu, Hanyu
2014-05-01
A recent experimental study reported the successful synthesis of an orthorhombic FeB4 with a high hardness of 62(5) GPa [H. Gou et al., Phys. Rev. Lett. 111, 157002 (2013)], which has reignited extensive interests on whether transition-metal borides compounds will become superhard materials. However, it is contradicted with some theoretical studies suggesting transition-metal boron compounds are unlikely to become superhard materials. Here, we examined structural and electronic properties of FeB4 using density functional theory. The electronic calculations show the good metallicity and covalent Fe-B bonding. Meanwhile, we extensively investigated stress-strain relations of FeB4 under various tensile and shear loading directions. The calculated weakest tensile and shear stresses are 40 GPa and 25 GPa, respectively. Further simulations (e.g., electron localization function and bond length along the weakest loading direction) on FeB4 show the weak Fe-B bonding is responsible for this low hardness. Moreover, these results are consistent with the value of Vickers hardness (11.7-32.3 GPa) by employing different empirical hardness models and below the superhardness threshold of 40 GPa. Our current results suggest FeB4 is a hard material and unlikely to become superhard (>40 GPa).
Acrolein impairs the cholesterol transport functions of high density lipoproteins.
Chadwick, Alexandra C; Holme, Rebecca L; Chen, Yiliang; Thomas, Michael J; Sorci-Thomas, Mary G; Silverstein, Roy L; Pritchard, Kirkwood A; Sahoo, Daisy
2015-01-01
High density lipoproteins (HDL) are considered athero-protective, primarily due to their role in reverse cholesterol transport, where they transport cholesterol from peripheral tissues to the liver for excretion. The current study was designed to determine the impact of HDL modification by acrolein, a highly reactive aldehyde found in high abundance in cigarette smoke, on the cholesterol transport functions of HDL. HDL was chemically-modified with acrolein and immunoblot and mass spectrometry analyses confirmed apolipoprotein crosslinking, as well as acrolein adducts on apolipoproteins A-I and A-II. The ability of acrolein-modified HDL (acro-HDL) to serve as an acceptor of free cholesterol (FC) from COS-7 cells transiently expressing SR-BI was significantly decreased. Further, in contrast to native HDL, acro-HDL promotes higher neutral lipid accumulation in murine macrophages as judged by Oil Red O staining. The ability of acro-HDL to mediate efficient selective uptake of HDL-cholesteryl esters (CE) into SR-BI-expressing cells was reduced compared to native HDL. Together, the findings from our studies suggest that acrolein modification of HDL produces a dysfunctional particle that may ultimately promote atherogenesis by impairing functions that are critical in the reverse cholesterol transport pathway.
Polymer density functional approach to efficient evaluation of path integrals
DEFF Research Database (Denmark)
Brukhno, Andrey; Vorontsov-Velyaminov, Pavel N.; Bohr, Henrik
2005-01-01
A polymer density functional theory (P-DFT) has been extended to the case of quantum statistics within the framework of Feynman path integrals. We start with the exact P-DFT formalism for an ideal open chain and adapt its efficient numerical solution to the case of a ring. We show that, similarly......, the path integral problem can, in principle, be solved exactly by making use of the two-particle pair correlation function (2p-PCF) for the ends of an open polymer, half of the original. This way the exact data for one-dimensional quantum harmonic oscillator are reproduced in a wide range of temperatures....... The exact solution is not, though, reachable in three dimensions (3D) because of a vast amount of storage required for 2p-PCF. In order to treat closed paths in 3D, we introduce a so-called "open ring" approximation which proves to be rather accurate in the limit of long chains. We also employ a simple self...
Antisites in III-V semiconductors: Density functional theory calculations
Chroneos, A.
2014-07-14
Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III=Al, Ga, and In and V=P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III V q) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V I I I q) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III V q defects dominate under III-rich conditions and V I I I q under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies. © 2014 AIP Publishing LLC.
A Precision Measurement of the Neutron Spin Structure Functions Using a Polarized HE-3 Target
Energy Technology Data Exchange (ETDEWEB)
Smith, T
2003-11-05
This thesis describes a precision measurement of the neutron spin dependent structure function, g{sub 1}{sup n}(x). The measurement was made by the E154 collaboration at SLAC using a longitudinally polarized, 48.3 GeV electron beam, and a {sup 3}He target polarized by spin exchange with optically pumped rubidium. A target polarization as high as 50% was achieved. The elements of the experiment which pertain to the polarized {sup 3}He target will be described in detail in this thesis. To achieve a precision measurement, it has been necessary to minimize the systematic error from the uncertainty in the target parameters. All of the parameters of the target have been carefully measured, and the most important parameters of the target have been measured using multiple techniques. The polarization of the target was measured using nuclear magnetic resonance techniques, and has been calibrated using both proton NMR and by measuring the shift of the Rb Zeeman resonance frequency due to the {sup 3}He polarization. The fraction of events which originated in the {sup 3}He, as measured by the spectrometers, has been determined using a physical model of the target and the spectrometers. It was also measured during the experiment using a variable pressure {sup 3}He reference cell in place of the polarized {sup 3}He target. The spin dependent structure function g{sub 1}{sup n}(z) was measured in the Bjorken x range of 0.014 < x < 0.7 with an average Q{sup 2} of 5 (GeV/c){sup 2}. One of the primary motivations for this experiment was to test the Bjorken sum rule. Because the experiment had smaller statistical errors and a broader kinematic coverage than previous experiments, the behavior of the spin structure function g{sub 1}{sup n}(x) could be studied in detail at low values of the Bjorken scaling variable x. It was found that g{sub 1}{sup n}(x) has a strongly divergent behavior at low values of x, calling into question the methods commonly used to extrapolate the value of g
Directory of Open Access Journals (Sweden)
Stanislaw Mieczyslaw Dubiel
2015-12-01
Full Text Available Relevance of the Mössbauer spectroscopy in the study of harmonically modulated electronic structures i.e. spin-density waves (SDWs and charge-density waves (CDWs is presented and discussed. First, the effect of various parameters pertinent to the SDWs and CDWs is outlined on simulated 119Sn spectra and distributions of the hyperfine field and the isomer shift. Next, various examples of the 119Sn spectra measured on single-crystals and polycrystalline samples of Cr and Cr-V are reviewed.
Some late-term thoughts of a density-functional theorist
Indian Academy of Sciences (India)
Unknown
Fourteen problems are stated within the density-functional theory of molecular electronic structure. Their alleviation will bring the subject closer to maturity. Keywords. Density-functional theory; molecular electronic structure; quantum chemistry; molecular behavior. 1. Preface. Density-functional theory (DFT) of the electronic.
Transport through correlated systems with density functional theory.
Kurth, S; Stefanucci, G
2017-10-18
We present recent advances in density functional theory (DFT) for applications in the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular Landauer-Büttiker(LB) + DFT approach. This formalism, when using approximations to the exchange-correlation (xc) potential with steps at integer occupation, correctly captures the Kondo plateau in the zero bias conductance at zero temperature but completely fails to capture the transition to the Coulomb blockade (CB) regime as the temperature increases. To overcome the limitations of LB + DFT, the quantum transport problem is treated from a time-dependent (TD) perspective using TDDFT, an exact framework to deal with nonequilibrium situations. The steady-state limit of TDDFT shows that in addition to an xc potential in the junction, there also exists an xc correction to the applied bias. Open shell molecules in the CB regime provide the most striking examples of the importance of the xc bias correction. Using the Anderson model as guidance we estimate these corrections in the limit of zero bias. For the general case we put forward a steady-state DFT which is based on one-to-one correspondence between the pair of basic variables, steady density on and steady current across the junction and the pair local potential on and bias across the junction. Like TDDFT, this framework also leads to both an xc potential in the junction and an xc correction to the bias. Unlike TDDFT, these potentials are independent of history. We highlight the universal features of both xc potential and xc bias corrections for junctions in the CB regime and provide an accurate parametrization for the Anderson model at arbitrary temperatures and interaction strengths, thus providing a unified DFT description for both Kondo and CB regimes and the transition between them.
Nanodrop on a nanorough solid surface: Density functional theory considerations
Berim, Gersh O.; Ruckenstein, Eli
2008-07-01
The density distributions and contact angles of liquid nanodrops on nanorough solid surfaces are determined on the basis of a nonlocal density functional theory. Two kinds of roughness, chemical and physical, are examined. The former considers the substrate as a sequence of two kinds of semi-infinite vertical plates of equal thicknesses but of different natures with different strengths for the liquid-solid interactions. The physical roughness involves an ordered set of pillars on a flat homogeneous surface. Both hydrophobic and hydrophilic surfaces were considered. For the chemical roughness, the contact angle which the drop makes with the flat surface increases when the strength of the liquid-solid interaction for one kind of plates decreases with respect to the fixed value of the other kind of plates. Such a behavior is in agreement with the Cassie-Baxter expression derived from macroscopic considerations. For the physical roughness on a hydrophobic surface, the contact angle which a drop makes with the plane containing the tops of the pillars increases with increasing roughness. Such a behavior is consistent with the Wenzel formula developed for macroscopic drops. For hydrophilic surfaces, as the roughness increases the contact angle first increases, in contradiction with the Wenzel formula, which predicts for hydrophilic surfaces a decrease of the contact angle with increasing roughness. However, a further increase in roughness changes nonmonotonously the contact angle, and at some roughness, the drop disappears and only a liquid film is present on the surface. It was also found that the contact angle has a periodic dependence on the volume of the drop.
Transport through correlated systems with density functional theory
Kurth, S.; Stefanucci, G.
2017-10-01
We present recent advances in density functional theory (DFT) for applications in the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular Landauer–Büttiker(LB) + DFT approach. This formalism, when using approximations to the exchange-correlation (xc) potential with steps at integer occupation, correctly captures the Kondo plateau in the zero bias conductance at zero temperature but completely fails to capture the transition to the Coulomb blockade (CB) regime as the temperature increases. To overcome the limitations of LB + DFT, the quantum transport problem is treated from a time-dependent (TD) perspective using TDDFT, an exact framework to deal with nonequilibrium situations. The steady-state limit of TDDFT shows that in addition to an xc potential in the junction, there also exists an xc correction to the applied bias. Open shell molecules in the CB regime provide the most striking examples of the importance of the xc bias correction. Using the Anderson model as guidance we estimate these corrections in the limit of zero bias. For the general case we put forward a steady-state DFT which is based on one-to-one correspondence between the pair of basic variables, steady density on and steady current across the junction and the pair local potential on and bias across the junction. Like TDDFT, this framework also leads to both an xc potential in the junction and an xc correction to the bias. Unlike TDDFT, these potentials are independent of history. We highlight the universal features of both xc potential and xc bias corrections for junctions in the CB regime and provide an accurate parametrization for the Anderson model at arbitrary temperatures and interaction strengths, thus providing a unified DFT description for both Kondo and CB regimes and the transition between them.
Zhu, Zhiyong
2011-10-14
Fully relativistic first-principles calculations based on density functional theory are performed to study the spin-orbit-induced spin splitting in monolayer systems of the transition-metal dichalcogenides MoS2, MoSe2, WS2, and WSe2. All these systems are identified as direct-band-gap semiconductors. Giant spin splittings of 148–456 meV result from missing inversion symmetry. Full out-of-plane spin polarization is due to the two-dimensional nature of the electron motion and the potential gradient asymmetry. By suppression of the Dyakonov-Perel spin relaxation, spin lifetimes are expected to be very long. Because of the giant spin splittings, the studied materials have great potential in spintronics applications.
Lam, Yan Choi; Nielsen, Robert J; Goddard, William A; Dash, Aswini K
2017-09-26
Density functional theory (DFT, B3LYP-D3 with implicit solvation in toluene) was used to investigate the mechanisms of olefin hydrosilylation catalyzed by PDI(Fe) (bis(imino)pyridine iron) complexes, where PDI = 2,6-(ArN[double bond, length as m-dash]CMe) 2 (C 5 H 3 N) with Ar = 2,6-R 2 -C 6 H 3 . We find that the rate-determining step for hydrosilylation is hydride migration from Et 3 SiH onto the Fe-bound olefin to form (PDI)Fe(alkyl)(SiEt 3 ). This differs from the mechanism for the Pt Karstedt catalyst in that there is no prior Si-H oxidative addition onto the Fe center. (PDI)Fe(alkyl)(SiEt 3 ) then undergoes C-Si reductive elimination to form (PDI)Fe, which coordinates an olefin ligand to regenerate the resting state (PDI)Fe(olefin). In agreement with experimental observations, we found that anti-Markovnikov hydride migration has a 5.1 kcal mol -1 lower activation enthalpy than Markovnikov migration. This system has an unusual anti-ferromagnetic coupling between high spin electrons on the Fe center and the unpaired spin in the pi system of the non-innocent redox-active PDI ligand. To describe this with DFT, we used the "broken-symmetry" approach to establish the ground electronic and spin state of intermediates and transition states over the proposed catalytic cycles.
The Precision Measurement of the Neutron Spin Structure Function Using Polarized HE-3 Target
Energy Technology Data Exchange (ETDEWEB)
Wang, X
2004-01-05
Using a 48.6 GeV polarized electron beam scattering off a polarized {sup 3}He target at Stanford Linear Accelerator Centre (SLAC), they measured the neutron spin structure function g{sub 1}{sup n} over kinematic(x) ranging 0.014 < x <0.7 and 1 < Q{sup 2} < 17GeV{sup 2}. The measurement gave the integral result over the neutron spin structure function {integral}{sub 0.014}{sup 0.7} g{sub 1}{sup n}(x)dx = -0.036 {+-} 0.004(stat) {+-} 0.005(syst) at an average Q{sup 2} = 5GeV{sup 2}. Along with the proton results from SLAC E143 experiment (0.03 < x) and SMC experiment (0.014 < x < 0.03), they find the Bjorken sum rule appears to be largely saturated by the data integrated down to x of 0.014. However, they observe relatively large values for g{sub 1}{sup n} at low x. The result calls into question the usual methods (Regge theory) for extrapolating to x = 0 to find the full neutron integral {integral}{sub 0}{sup t} g{sub 1}{sup n}(x) dx, needed for testing the Quark-Parton Model (QMP).
International Nuclear Information System (INIS)
Kövesárki, P; Brock, I C; Quiroz, A E Nuncio
2012-01-01
This paper introduces a probability density estimator based on Green's function identities. A density model is constructed under the sole assumption that the probability density is differentiable. The method is implemented as a binary likelihood estimator for classification purposes, so issues such as mis-modeling and overtraining are also discussed. The identity behind the density estimator can be interpreted as a real-valued, non-scalar kernel method which is able to reconstruct differentiable density functions.
Black Hole Spin Measurement Uncertainty
Salvesen, Greg; Begelman, Mitchell C.
2018-01-01
Angular momentum, or spin, is one of only two fundamental properties of astrophysical black holes, and measuring its value has numerous applications. For instance, obtaining reliable spin measurements could constrain the growth history of supermassive black holes and reveal whether relativistic jets are powered by tapping into the black hole spin reservoir. The two well-established techniques for measuring black hole spin can both be applied to X-ray binaries, but are in disagreement for cases of non-maximal spin. This discrepancy must be resolved if either technique is to be deemed robust. We show that the technique based on disc continuum fitting is sensitive to uncertainties regarding the disc atmosphere, which are observationally unconstrained. By incorporating reasonable uncertainties into black hole spin probability density functions, we demonstrate that the spin measured by disc continuum fitting can become highly uncertain. Future work toward understanding how the observed disc continuum is altered by atmospheric physics, particularly magnetic fields, will further strengthen black hole spin measurement techniques.
The Spin Structure of the Proton at Low Q2: A Measurement of the Structure Function g2p
Energy Technology Data Exchange (ETDEWEB)
Gu, Chao [Univ. of Virginia, Charlottesville, VA (United States); Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States)
2016-08-31
The spin structure of the nucleon has remained as one of the key points of interest in hadronic physics, which has attracted many efforts from both experimentalists and theorists. Quantum Chromodynamics (QCD) is the fundamental theory that describes the strong interaction. It has been verified in the asymptotically free region. However, the non-perturbative confinement of quarks within the nucleon is still not well understood within QCD. In the non-perturbative regime, low-energy effective field theories such as chiral perturbation theory (XPT) provide predictions for the spin structure functions. The neutron spin structure functions, gp1 and gp2 , and the proton spin structure function, gp1, have been measured over a wide kinematic range and compared with the theoretical predictions. However, the proton spin structure function, gp2, remains largely unmeasured. The E08-027 collaboration successfully performed the first measurement of the inclusive electron-proton scattering in the kinematic range 0.02 < Q2 < 0.2 GeV2. The experiment took place in experimental Hall A at Jefferson Lab in 2012. A longitudinally polarized electron beam with incident energies between 1.1 GeV and 3.3 GeV was scattered from a longitudinally or transversely polarized NH3 target. Asymmetries and polarized cross-section differences were measured in the resonance region to extract the proton spin structure functions g2. The results allow us to obtain the generalized spin polarizabilities γ0 and δLT and test the Burkhardtt-Cottingham (BC) sum rule. Chiral perturbation theory is expected to work in this kinematic range and this measurement of δLT will give a benchmark test to XPT calculations. This thesis will discuss preliminary results from the E08-027 data analysis.
Nunes, A S
2014-01-01
The COMPASS experiment at CERN has collected a large sample of events of inelastic scattering of longitudinally polarised muons off longitudinally polarised protons in the non-perturbative region (four-momentum transfer squared $Q^2<1$~(GeV$^2$/$c^2$), with a Bjorken scaling variable in the range $4\\times 10^{-5}
Non-empirical energy density functional for the nuclear structure
International Nuclear Information System (INIS)
Rot ival, V.
2008-09-01
The energy density functional (EDF) formalism is the tool of choice for large-scale low-energy nuclear structure calculations both for stable experimentally known nuclei whose properties are accurately reproduced and systems that are only theoretically predicted. We highlight in the present dissertation the capability of EDF methods to tackle exotic phenomena appearing at the very limits of stability, that is the formation of nuclear halos. We devise a new quantitative and model-independent method that characterizes the existence and properties of halos in medium- to heavy-mass nuclei, and quantifies the impact of pairing correlations and the choice of the energy functional on the formation of such systems. These results are found to be limited by the predictive power of currently-used EDFs that rely on fitting to known experimental data. In the second part of this dissertation, we initiate the construction of non-empirical EDFs that make use of the new paradigm for vacuum nucleon-nucleon interactions set by so-called low-momentum interactions generated through the application of renormalization group techniques. These soft-core vacuum potentials are used as a step-stone of a long-term strategy which connects modern many-body techniques and EDF methods. We provide guidelines for designing several non-empirical models that include in-medium many-body effects at various levels of approximation, and can be handled in state-of-the art nuclear structure codes. In the present work, the first step is initiated through the adjustment of an operator representation of low-momentum vacuum interactions using a custom-designed parallel evolutionary algorithm. The first results highlight the possibility to grasp most of the relevant physics for low-energy nuclear structure using this numerically convenient Gaussian vertex. (author)
Accurate prediction of defect properties in density functional supercell calculations
International Nuclear Information System (INIS)
Lany, Stephan; Zunger, Alex
2009-01-01
The theoretical description of defects and impurities in semiconductors is largely based on density functional theory (DFT) employing supercell models. The literature discussion of uncertainties that limit the predictivity of this approach has focused mostly on two issues: (1) finite-size effects, in particular for charged defects; (2) the band-gap problem in local or semi-local DFT approximations. We here describe how finite-size effects (1) in the formation energy of charged defects can be accurately corrected in a simple way, i.e. by potential alignment in conjunction with a scaling of the Madelung-like screened first order correction term. The factor involved with this scaling depends only on the dielectric constant and the shape of the supercell, and quite accurately accounts for the full third order correction according to Makov and Payne. We further discuss in some detail the background and justification for this correction method, and also address the effect of the ionic screening on the magnitude of the image charge energy. In regard to (2) the band-gap problem, we discuss the merits of non-local external potentials that are added to the DFT Hamiltonian and allow for an empirical band-gap correction without significantly increasing the computational demand over that of standard DFT calculations. In combination with LDA + U, these potentials are further instrumental for the prediction of polaronic defects with localized holes in anion-p orbitals, such as the metal-site acceptors in wide-gap oxide semiconductors
Study of iridium silicide monolayers using density functional theory
Popis, Minh D.; Popis, Sylvester V.; Oncel, Nuri; Hoffmann, Mark R.; ćakır, Deniz
2018-02-01
In this study, we investigated physical and electronic properties of possible two-dimensional structures formed by Si (silicon) and Ir (iridium). To this end, different plausible structures were modeled by using density functional theory and the cohesive energies calculated for the geometry of optimized structures, with the lowest equilibrium lattice constants. Among several candidate structures, we identified three mechanically (via elastic constants and Young's modulus), dynamically (via phonon calculations), and thermodynamically stable iridium silicide monolayer structures. The lowest energy structure has a chemical formula of Ir2Si4 (called r-IrSi2), with a rectangular lattice (Pmmn space group). Its cohesive energy was calculated to be -0.248 eV (per IrSi2 unit) with respect to bulk Ir and bulk Si. The band structure indicates that the Ir2Si4 monolayer exhibits metallic properties. Other stable structures have hexagonal (P-3m1) and tetragonal (P4/nmm) cell structures with 0.12 and 0.20 eV/f.u. higher cohesive energies, respectively. Our calculations showed that Ir-Si monolayers are reactive. Although O2 molecules exothermically dissociate on the surface of the free-standing iridium silicide monolayers with large binding energies, H2O molecules bind to the monolayers with a rather weak interaction.
Density Functional Studies of Molecular Polarizabilities. 10. Fulvenes and Fulvalenes
Directory of Open Access Journals (Sweden)
Humberto J. SoscÃƒÂºn Machado
2000-09-01
Full Text Available We report accurate Ab Initio Hartree Fock (HF and Density Functional Theory (DFT studies of the static dipole polarizabilities and first hyperpolarizabilities of the [n] fulvene and the [n,m] fulvalene series of molecules (with n, m = 3,5,7. Calculations are also reported for the parent cycloalkenes: cyclopropene, cyclopentadiene and cycloheptatriene (1-3 respectively. Geometries were optimized at the HF/6-311G(3d,2p level of theory. All the fulvenes (4-6 and the smaller fulvalenes (7, 9 and 10 are found to be planar. Pentaheptafulvalene (11 is slightly non-planar whilst heptafulvalene (12 has a folded C2h structure. Calculated C-C bond lengths are consistently smaller than the experimental values. Dipole polarizabilities and non-zero hyperpolarizabilities were calculated at the HF/6-311++G(3d,2p and BLYP/6-311++G(3d,2p levels of theory, using HF/6-311G(3d,2p geometries. Dipole polarizabilities correlate well with those given on the basis of atom additivity. Molecules (8, (9 and (11 show very large dipole hyperpolarizabilities.
Embedding germanium in graphene: A density functional theory study
Energy Technology Data Exchange (ETDEWEB)
Xu, Zhuo; Li, Yangping, E-mail: liyp@nwpu.edu.cn; Tan, Tingting; Liu, Zhengtang
2017-03-31
Highlights: • Substitutional Ge in graphene is more stable in double vacancy site than in single vacancy site. • Metallic and semiconductor behaviors are obtained for Ge-substituted graphene depending on different substitution sites, concentrations, and vacancy types. • Tunable electronic and magnetic behaviors are observed in graphene sheet with Ge-chain impurity. - Abstract: Based on the density functional theory, we investigate the structural, electronic, and magnetic properties of graphene sheet with substitutional Ge atoms in both single and double vacancies, and graphene sheet with Ge-chain impurity. We find the substitutional Ge is chemically bonded to graphene, and is more stable in the double vacancy site. The electronic properties indicate that metallic and semiconductor states with a range of band gaps from 0 to 0.87 eV could be obtained depending on different substitution sites, concentrations, and vacancy types. Magnetic moment is observed in graphene with single vacancy. Tunable electronic behaviors are also observed in graphene sheet with Ge-chain impurity, and a magnetic moment of 2.9 μB is observed in single Ge-chain incorporated 4 × 4 graphene supercell. From these investigations, we conclude that by doping of Ge in vacancy-contained graphene, it could provide great advantages for its application in future nanoscale devices.
Density functional theory study of finite carbon chains.
Fan, XiaoFeng; Liu, Lei; Lin, JianYi; Shen, ZeXiang; Kuo, Jer-Lai
2009-11-24
The structural, electronic, and vibrational properties of the free finite carbon chains and those encapsulated inside carbon nanotubes (CNTs) are studied by density functional theory calculations. The end effect and chain symmetry are found to play key roles in deciding the structural characteristics of the free finite carbon chains based on the parity of the carbon numbers. Due to the potential interaction between the carbon chains and CNTs, the electrons of the chain-CNT systems will redistribute, and some charges may transfer to the inner carbon chains from CNTs. We suggest that the attractive potential of chain atoms inside CNTs could be the driving force for formation of the linear carbon inside CNTs. Unexpectedly, we find that inside CNTs the carbon chains with even-numbered carbons present almost constant bond length alternation, which is independent of the chain length. This trend of the even-numbered carbon chains in CNTs helps to explain the universal experimental observation that the Raman peaks from chains in CNTs are within 1820-1860 cm(-1).
Fission barriers from multidimensionally-constrained covariant density functional theories
Directory of Open Access Journals (Sweden)
Lu Bing-Nan
2017-01-01
Full Text Available In recent years, we have developed the multidimensionally-constrained covariant density functional theories (MDC-CDFTs in which both axial and spatial reflection symmetries are broken and all shape degrees of freedom described by βλμ with even μ, such as β20, β22, β30, β32, β40, etc., are included self-consistently. The MDC-CDFTs have been applied to the investigation of potential energy surfaces and fission barriers of actinide nuclei, third minima in potential energy surfaces of light actinides, shapes and potential energy surfaces of superheavy nuclei, octupole correlations between multiple chiral doublet bands in 78Br, octupole correlations in Ba isotopes, the Y32 correlations in N = 150 isotones and Zr isotopes, the spontaneous fission of Fm isotopes, and shapes of hypernuclei. In this contribution we present the formalism of MDC-CDFTs and the application of these theories to the study of fission barriers and potential energy surfaces of actinide nuclei.
Density Functional Theory for Phase-Ordering Transitions
Energy Technology Data Exchange (ETDEWEB)
Wu, Jianzhong [Univ. of California, Riverside, CA (United States)
2016-03-30
Colloids display astonishing structural and dynamic properties that can be dramatically altered by modest changes in the solution condition or an external field. This complex behavior stems from a subtle balance of colloidal forces and intriguing mesoscopic and macroscopic phase transitions that are sensitive to the processing conditions and the dispersing environment. Whereas the knowledge on the microscopic structure and phase behavior of colloidal systems at equilibrium is now well-advanced, quantitative predictions of the dynamic properties and the kinetics of phase-ordering transitions in colloids are not always realized. Many important mesoscopic and off-equilibrium colloidal states remain poorly understood. The proposed research aims to develop a new, unifying approach to describe colloidal dynamics and the kinetics of phase-ordering transitions based on accomplishments from previous work for the equilibrium properties of both uniform and inhomogeneous systems and on novel concepts from the state-of-the-art dynamic density functional theory. In addition to theoretical developments, computational research is designed to address a number of fundamental questions on phase-ordering transitions in colloids, in particular those pertinent to a competition of the dynamic pathways leading to various mesoscopic structures, off-equilibrium states, and crystalline phases. By providing a generic theoretical framework to describe equilibrium, metastable as well as non-ergodic phase transitions concurrent with the colloidal self-assembly processes, accomplishments from this work will have major impacts on both fundamental research and technological applications.
Efficiency issues related to probability density function comparison
Energy Technology Data Exchange (ETDEWEB)
Kelly, P.M.; Cannon, M.; Barros, J.E.
1996-03-01
The CANDID project (Comparison Algorithm for Navigating Digital Image Databases) employs probability density functions (PDFs) of localized feature information to represent the content of an image for search and retrieval purposes. A similarity measure between PDFs is used to identify database images that are similar to a user-provided query image. Unfortunately, signature comparison involving PDFs is a very time-consuming operation. In this paper, we look into some efficiency considerations when working with PDFS. Since PDFs can take on many forms, we look into tradeoffs between accurate representation and efficiency of manipulation for several data sets. In particular, we typically represent each PDF as a Gaussian mixture (e.g. as a weighted sum of Gaussian kernels) in the feature space. We find that by constraining all Gaussian kernels to have principal axes that are aligned to the natural axes of the feature space, computations involving these PDFs are simplified. We can also constrain the Gaussian kernels to be hyperspherical rather than hyperellipsoidal, simplifying computations even further, and yielding an order of magnitude speedup in signature comparison. This paper illustrates the tradeoffs encountered when using these constraints.
Chiroptical Properties of Amino Acids: A Density Functional Theory Study
Directory of Open Access Journals (Sweden)
Martine Adrian-Scotto
2010-04-01
Full Text Available Amino acids are involved in many scientific theories elucidating possible origins of life on Earth. One of the challenges when discussing the evolutionary origin of biopolymers such as proteins and oligonucleotides in living organisms is the phenomenon that these polymers implement monomers of exclusively one handedness, a feature called biomolecular homochirality. Many attempts have been made to understand this process of racemic symmetry breaking. Assuming an extraterrestrial origin of the molecular building blocks of living organisms, their susceptibility to asymmetric photolysis by the absorption of circularly polarized electromagnetic radiation in interstellar space was proposed. In order to predict whether the interaction of circularly polarized light with various racemic amino acids can induce an enantiomeric excess, we investigated the electronic and chiroptical properties of the amino acids valine and isovaline by a molecular modelling approach based on quantum chemistry (Density Functional Theory. The average spectra of both L-valine and L-isovaline have been produced on the basis of Boltzmann population analysis using computed spectra for the various conformations of each amino acid.
Unconventional spin texture of a topologically nontrivial semimetal Sb(110)
DEFF Research Database (Denmark)
Strózecka, A.; Eiguren, A.; Bianchi, Marco
2012-01-01
of Sb(110). The existence of the unconventional spin texture is corroborated by the investigations of the electron scattering on this surface. The charge interference patterns formed around single scattering impurities, imaged by scanning tunneling microscopy, reveal the absence of direct backscattering......The surfaces of antimony are characterized by the presence of spin-split states within the projected bulk band gap and the Fermi contour is thus expected to exhibit a spin texture. Using spin-resolved density functional theory calculations, we determine the spin polarization of the surface bands...
International Nuclear Information System (INIS)
Fu Xi; Zhou Guanghui
2009-01-01
We investigate theoretically the spin current in a quantum wire with weak Dresselhaus spin-orbit coupling connected to two normal conductors. Both the quantum wire and conductors are described by a hard-wall confining potential. Using the electron wave-functions in the quantum wire and a new definition of spin current, we have calculated the elements of linear spin current density j s,xi T and j s,yi T (i = x, y, z). We find that the elements j T s,xx and j T s,yy have a antisymmetrical relation and the element j T s,yz has the same amount level as j s,xx T and j s,yy T . We also find a net linear spin current density, which has peaks at the center of quantum wire. The net linear spin current can induce a linear electric field, which may imply a way of spin current detection.
Ligand field density functional theory for the prediction of future domestic lighting.
Ramanantoanina, Harry; Urland, Werner; García-Fuente, Amador; Cimpoesu, Fanica; Daul, Claude
2014-07-28
We deal with the computational determination of the electronic structure and properties of lanthanide ions in complexes and extended structures having open-shell f and d configurations. Particularly, we present conceptual and methodological issues based on Density Functional Theory (DFT) enabling the reliable calculation and description of the f → d transitions in lanthanide doped phosphors. We consider here the optical properties of the Pr(3+) ion embedded into various solid state fluoride host lattices, for the prospection and understanding of the so-called quantum cutting process, being important in the further quest of warm-white light source in light emitting diodes (LED). We use the conceptual formulation of the revisited ligand field (LF) theory, fully compatibilized with the quantum chemistry tools: LFDFT. We present methodological advances for the calculations of the Slater-Condon parameters, the ligand field interaction and the spin-orbit coupling constants, important in the non-empirical parameterization of the effective Hamiltonian adjusted from the ligand field theory. The model shows simple procedure using less sophisticated computational tools, which is intended to contribute to the design of modern phosphors and to help to complement the understanding of the 4f(n) → 4f(n-1)5d(1) transitions in any lanthanide system.
Shi, Z.; Li, Z. P.
2018-03-01
Background: Triaxiality in nuclear low-lying states has attracted great interest for many years. Recently, reduced transition probabilities for levels near the ground state in 110Ru have been measured and provided strong evidence of a triaxial shape of this nucleus. Purpose: The aim of this work is to provide a microscopic study of low-lying states for Ru isotopes with A ≈100 and to examine in detail the role of triaxiality and the evolution of quadrupole shapes with the isospin and spin degrees of freedom. Method: Low-lying excitation spectra and transition probabilities of even-even Ru isotopes are described at the beyond-mean-field level by solving a five-dimensional collective Hamiltonian with parameters determined by constrained self-consistent mean-field calculations based on the relativistic energy density functional PC-PK1. Results: The calculated energy surfaces, low-energy spectra, and intraband and interband transition rates, as well as some characteristic collective observables, such as E (4g.s . +) /E (2g.s . +) ,E (2γ+) /E (4g.s . +) , and B (E 2 ;2g.s . +→0g.s . +) and γ -band staggerings, are in good agreement with the available experimental data. Conclusions: The main features of the experimental low-lying excitation spectra and electric transition rates are well reproduced and, thus, strongly support the onset of triaxiality in the low-lying excited states of Ru isotopes around 110Ru.
CO adsorption on transition metal clusters: Trends from density functional theory
Zeinalipour-Yazdi, Constantinos D.; Cooksy, Andrew L.; Efstathiou, Angelos M.
2008-05-01
This work reports for the first time the trends for carbon monoxide (CO) chemisorption on transition metal clusters present in supported metal catalysts. In particular, the energetic, structural and infrared adsorption characteristics of linearly (atop) CO adsorbed on transition metal nano-clusters of less than 10 Å in size were explored. Spin-unrestricted density functional theory (DFT) calculations were employed to explore the trends of CO adsorption energy (AM-CO) and C-O vibrational frequency (νCO) for clusters composed of Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt and Au. The effects of the transition metal electronic structure onto the adsorption energy of CO and the vibrational stretching frequency of C-O, and how these chemical parameters can be correlated to the catalytic activity of transition supported metal catalysts that involve the adsorption, surface diffusion, and C-O bond dissociation elementary steps in heterogeneous catalytic surface reactions, are discussed. Our findings show that an increase of the electronic d-shell occupancy and the principal quantum number (n) in transition metals causes an increase in the vibrational stretching frequency of the C-O bond. This trend is inconsistent with the classical Blyholder model for the metal-carbonyl bond.
Tan, D.-R.; Jiang, F.-J.
2017-02-01
The Néel temperature, staggered magnetization density, as well as the spin-wave velocity of a three-dimensional (3D) quantum Heisenberg model with antiferromagnetic disorder (randomness) are calculated using first-principles nonperturbative quantum Monte Carlo simulations. In particular, we examine the validity of universal scaling relations that are related to these three studied physical quantities. These relations are relevant to experimental data and are firmly established for clean (regular) 3D dimerized spin-1/2 Heisenberg models. Remarkably, our numerical results show that the considered scaling relations remain true for the investigated model with the introduced disorder. In addition, while the presence of disorder may change the physical properties of regular dimerized models, hence leading to different critical theories, both the obtained data of Néel temperature and staggered magnetization density in our study are fully compatible with the expected critical behavior for clean dimerized systems. As a result, it is persuasive to conclude that the related quantum phase transitions of the considered disordered model and its clean analogues are governed by the same critical theory, which is not always the case in general. Finally, we also find smooth scaling curves even emerging when both the data of the investigated disordered model as well as its associated clean system are taken into account concurrently. This in turn implies that, while in a restricted sense, the considered scaling relations for 3D spin-1/2 antiferromagnets are indeed universal.
Energy Technology Data Exchange (ETDEWEB)
Embaid, B.P., E-mail: pembaid@fisica.ciens.ucv.ve [Laboratorio de Magnetismo, Escuela de Fisica, Universidad Central de Venezuela, Apartado 47586, Los Chaguaramos, Caracas 1041-A (Venezuela, Bolivarian Republic of); Gonzalez-Jimenez, F. [Laboratorio de Magnetismo, Escuela de Fisica, Universidad Central de Venezuela, Apartado 47586, Los Chaguaramos, Caracas 1041-A (Venezuela, Bolivarian Republic of)
2013-03-15
Iron-vanadium sulfides of the monoclinic system Fe{sub x}V{sub 3-x}S{sub 4} (1.0{<=}x{<=}2.0) have been investigated by {sup 57}Fe Moessbauer Spectroscopy in the temperature range 30-300 K. Incommensurate spin density waves (SDW) have been found in this system. An alternative treatment of the spectra allows a direct measurement of the temperature evolution of condensate density of the SDW state which follows the Maki-Virosztek formula. For composition (x=1.0) the SDW condensate is unpinned while for compositions (x>1.0) the SDW condensate is pinned. Possible causes of the pinning-unpinning SDW will be discussed. - Highlights: Black-Right-Pointing-Pointer Fe{sub x}V{sub 3-x}S{sub 4}(1.0{<=}x{<=}2.0) system was investigated by {sup 57}Fe Moessbauer Spectroscopy. Black-Right-Pointing-Pointer Incommensurate spin density wave (SDW) has been found in this system. Black-Right-Pointing-Pointer We report the temperature evolution of the condensate density of SDW state. Black-Right-Pointing-Pointer For composition (x=1.0) the SDW is unpinned while for (x>1.0) is pinned.
Garza, Alejandro J; Jiménez-Hoyos, Carlos A; Scuseria, Gustavo E
2013-04-07
This paper explores the possibility of combining projected Hartree-Fock and density functional theories for treating static and dynamic correlations in molecular systems with mean-field computational cost. The combination of spin-projected unrestricted Hartree-Fock (SUHF) with the TPSS correlation functional (SUHF+TPSS) yields excellent results for non-metallic molecular dissociations and singlet-triplet splittings. However, SUHF+TPSS fails to provide the qualitatively correct dissociation curve for the notoriously difficult case of the chromium dimer. By tuning the TPSS correlation parameters and adding complex conjugation symmetry breaking and restoration to SUHF, the right curve shape for Cr2 can be obtained; unfortunately, such a combination is found to lead to overcorrelation in the general case.
Antioxidant Properties of Kynurenines: Density Functional Theory Calculations
2016-01-01
Kynurenines, the main products of tryptophan catabolism, possess both prooxidant and anioxidant effects. Having multiple neuroactive properties, kynurenines are implicated in the development of neurological and cognitive disorders, such as Alzheimer's, Parkinson's, and Huntington's diseases. Autoxidation of 3-hydroxykynurenine (3HOK) and its derivatives, 3-hydroxyanthranilic acid (3HAA) and xanthommatin (XAN), leads to the hyperproduction of reactive oxygen species (ROS) which damage cell structures. At the same time, 3HOK and 3HAA have been shown to be powerful ROS scavengers. Their ability to quench free radicals is believed to result from the presence of the aromatic hydroxyl group which is able to easily abstract an electron and H-atom. In this study, the redox properties for kynurenines and several natural and synthetic antioxidants have been calculated at different levels of density functional theory in the gas phase and water solution. Hydroxyl bond dissociation enthalpy (BDE) and ionization potential (IP) for 3HOK and 3HAA appear to be lower than for xanthurenic acid (XAA), several phenolic antioxidants, and ascorbic acid. BDE and IP for the compounds with aromatic hydroxyl group are lower than for their precursors without hydroxyl group. The reaction rate for H donation to *O-atom of phenoxyl radical (Ph-O*) and methyl peroxy radical (Met-OO*) decreases in the following rankings: 3HOK ~ 3HAA > XAAOXO > XAAENOL. The enthalpy absolute value for Met-OO* addition to the aromatic ring of the antioxidant radical increases in the following rankings: 3HAA* < 3HOK* < XAAOXO* < XAAENOL*. Thus, the high free radical scavenging activity of 3HAA and 3HOK can be explained by the easiness of H-atom abstraction and transfer to O-atom of the free radical, rather than by Met-OO* addition to the kynurenine radical. PMID:27861556
Antioxidant Properties of Kynurenines: Density Functional Theory Calculations.
Directory of Open Access Journals (Sweden)
Aleksandr V Zhuravlev
2016-11-01
Full Text Available Kynurenines, the main products of tryptophan catabolism, possess both prooxidant and anioxidant effects. Having multiple neuroactive properties, kynurenines are implicated in the development of neurological and cognitive disorders, such as Alzheimer's, Parkinson's, and Huntington's diseases. Autoxidation of 3-hydroxykynurenine (3HOK and its derivatives, 3-hydroxyanthranilic acid (3HAA and xanthommatin (XAN, leads to the hyperproduction of reactive oxygen species (ROS which damage cell structures. At the same time, 3HOK and 3HAA have been shown to be powerful ROS scavengers. Their ability to quench free radicals is believed to result from the presence of the aromatic hydroxyl group which is able to easily abstract an electron and H-atom. In this study, the redox properties for kynurenines and several natural and synthetic antioxidants have been calculated at different levels of density functional theory in the gas phase and water solution. Hydroxyl bond dissociation enthalpy (BDE and ionization potential (IP for 3HOK and 3HAA appear to be lower than for xanthurenic acid (XAA, several phenolic antioxidants, and ascorbic acid. BDE and IP for the compounds with aromatic hydroxyl group are lower than for their precursors without hydroxyl group. The reaction rate for H donation to *O-atom of phenoxyl radical (Ph-O* and methyl peroxy radical (Met-OO* decreases in the following rankings: 3HOK ~ 3HAA > XAAOXO > XAAENOL. The enthalpy absolute value for Met-OO* addition to the aromatic ring of the antioxidant radical increases in the following rankings: 3HAA* < 3HOK* < XAAOXO* < XAAENOL*. Thus, the high free radical scavenging activity of 3HAA and 3HOK can be explained by the easiness of H-atom abstraction and transfer to O-atom of the free radical, rather than by Met-OO* addition to the kynurenine radical.
Density functional study of condensation in capped capillaries
Yatsyshin, P.; Savva, N.; Kalliadasis, S.
2015-07-01
We study liquid adsorption in narrow rectangular capped capillaries formed by capping two parallel planar walls (a slit pore) with a third wall orthogonal to the two planar walls. The most important transition in confined fluids is arguably condensation, where the pore becomes filled with the liquid phase which is metastable in the bulk. Depending on the temperature T, the condensation in capped capillaries can be first-order (at T≤slant {{T}\\text{cw}} ) or continuous (at T\\gt {{T}\\text{cw}} ), where {{T}\\text{cw}} is the capillary wetting temperature. At T \\gt {{T}\\text{cw}} , the capping wall can adsorb mesoscopic amounts of metastable under-condensed liquid. The onset of condensation is then manifested by the continuous unbinding of the interface between the liquid adsorbed on the capping wall and the gas filling the rest of the capillary volume. In wide capped capillaries there may be a remnant of wedge filling transition, which is manifested by the adsorption of liquid drops in the corners. Our classical statistical mechanical treatment predicts a possibility of three-phase coexistence between gas, corner drops and liquid slabs adsorbed on the capping wall. In sufficiently wide capillaries we find that thick prewetting films of finite length may be nucleated at the capping wall below the boundary of the prewetting transition. Prewetting then proceeds in a continuous manner manifested by the unbinding interface between the thick and thin films adsorbed on the side walls. Our analysis is based on a detailed numerical investigation of the density functional theory for the fluid equilibria for a number of illustrative case studies.
Energy Technology Data Exchange (ETDEWEB)
Fattebert, J
2008-07-29
We describe an iterative algorithm to solve electronic structure problems in Density Functional Theory. The approach is presented as a Subspace Accelerated Inexact Newton (SAIN) solver for the non-linear Kohn-Sham equations. It is related to a class of iterative algorithms known as RMM-DIIS in the electronic structure community. The method is illustrated with examples of real applications using a finite difference discretization and multigrid preconditioning.
Energy Technology Data Exchange (ETDEWEB)
Stoitsov, M. V. [University of Tennessee, Knoxville (UTK) & Oak Ridge National Laboratory (ORNL); Kortelainen, Erno M [ORNL; Bogner, S. K. [Michigan State University, East Lansing; Duguet, T. [CEA, Saclay, France; Furnstahl, R. J. [Ohio State University; Gebremariam, B. [Michigan State University, East Lansing; Schunck, N. [University of Tennessee, Knoxville (UTK) & Oak Ridge National Laboratory (ORNL)
2010-01-01
In a recent series of papers, Gebremariam, Bogner, and Duguet derived a microscopically-based nuclear energy density functional by applying the Density Matrix Expansion (DME) to the Hartree-Fock energy obtained from chiral effective field theory (EFT) two- and three-nucleon interactions. Due to the structure of the chiral interactions, each coupling in the DME functional is given as the sum of a coupling constant arising from zero-range contact interactions and a coupling function of the density arising from the finite-range pion exchanges. Since the contact contributions have essentially the same structure as those entering empirical Skyrme functionals, a microscopically guided Skyrme phenomenology has been suggested in which the contact terms in the DME functional are released for optimization to finite-density observables to capture short-range correlation energy contributions from beyond Hartree-Fock. The present paper is the first attempt to assess the ability of the newly suggested DME functional, which has a much richer set of density dependencies than traditional Skyrme functionals, to generate sensible and stable results for nuclear applications. The results of the first proof-of-principle calculations are given, and numerous practical issues related to the implementation of the new functional in existing Skyrme codes are discussed. Using a restricted singular value decomposition (SVD) optimization procedure, it is found that the new DME functional gives numerically stable results and exhibits a small but systematic reduction in {chi}^{2} compared to standard Skyrme functionals, thus justifying its suitability for future global optimizations and large-scale calculations.
Abdelsalam, Hazem; Elhaes, Hanan; Ibrahim, Medhat A.
2018-03-01
The energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated by density functional theory. The energy gap can be tuned through edge passivation by different elements or groups. Edge passivation by oxygen considerably decreases the energy gap in hexagonal nanodots. Edge states in triangular quantum dots can also be manipulated by passivation with fluorine. The dipole moment depends on: (a) shape and edge termination of the quantum dot, (b) attached group, and (c) position to which the groups are attached. Depending on the position of attached groups, the total dipole can be increased, decreased, or eliminated.
Robust functional statistics applied to Probability Density Function shape screening of sEMG data.
Boudaoud, S; Rix, H; Al Harrach, M; Marin, F
2014-01-01
Recent studies pointed out possible shape modifications of the Probability Density Function (PDF) of surface electromyographical (sEMG) data according to several contexts like fatigue and muscle force increase. Following this idea, criteria have been proposed to monitor these shape modifications mainly using High Order Statistics (HOS) parameters like skewness and kurtosis. In experimental conditions, these parameters are confronted with small sample size in the estimation process. This small sample size induces errors in the estimated HOS parameters restraining real-time and precise sEMG PDF shape monitoring. Recently, a functional formalism, the Core Shape Model (CSM), has been used to analyse shape modifications of PDF curves. In this work, taking inspiration from CSM method, robust functional statistics are proposed to emulate both skewness and kurtosis behaviors. These functional statistics combine both kernel density estimation and PDF shape distances to evaluate shape modifications even in presence of small sample size. Then, the proposed statistics are tested, using Monte Carlo simulations, on both normal and Log-normal PDFs that mimic observed sEMG PDF shape behavior during muscle contraction. According to the obtained results, the functional statistics seem to be more robust than HOS parameters to small sample size effect and more accurate in sEMG PDF shape screening applications.
Measurement of the Proton and Deuteron Spin Structure Function g1 in the Resonance Region
International Nuclear Information System (INIS)
Abe, K.; Akagi, T.; Perry Anthony; Antonov, R.; Arnold, R.G.; Todd Averett; Band, H.R.; Bauer, J.M.; Borel, H.; Peter Bosted; Vincent Breton; Button-Shafer, J.; Jian-Ping Chen; T.E. Chupp; J. Clendenin; C. Comptour; K.P. Coulter; G. Court; Donald Crabb; M. Daoudi; Donal Day; F.S. Dietrich; James Dunne; H. Dutz; R. Erbacher; J. Fellbaum; Andrew Feltham; Helene Fonvieille; Emil Frlez; D. Garvey; R. Gearhart; Javier Gomez; P. Grenier; Keith Griffioen; S. Hoeibraten; Emlyn Hughes; Charles Hyde-Wright; J.R. Johnson; D. Kawall; Andreas Klein; Sebastian Kuhn; M. Kuriki; Richard Lindgren; T.J. Liu; R.M. Lombard-Nelsen; Jacques Marroncle; Tomoyuki Maruyama; X.K. Maruyama; James Mccarthy; Werner Meyer; Zein-Eddine Meziani; Ralph Minehart; Joseph Mitchell; J. Morgenstern; Gerassimos Petratos; R. Pitthan; Dinko Pocanic; C. Prescott; R. Prepost; P. Raines; Brian Raue; D. Reyna; A. Rijllart; Yves Roblin; L. Rochester; Stephen Rock; Oscar Rondon-Aramayo; Ingo Sick; Lee Smith; Tim Smith; M. Spengos; F. Staley; P. Steiner; S. St. Lorant; L.M. Stuart; F. Suekane; Z.M. Szalata; Huabin Tang; Y. Terrien; Tracy Usher; Dieter Walz; Frank Wesselmann; J.L. White; K. Witte; C. Young; Brad Youngman; Haruo Yuta; G. Zapalac; Benedikt Zihlmann; Zimmermann, D.
1997-01-01
We have measured the proton and deuteron spin structure functions g 1 p and g 1 d in the region of the nucleon resonances for W 2 2 and Q 2 ≅ 0.5 and Q 2 ≅ 1.2 GeV 2 by inelastically scattering 9.7 GeV polarized electrons off polarized 15 NH 3 and 15 ND 3 targets. We observe significant structure in g 1 p in the resonance region. We have used the present results, together with the deep-inelastic data at higher W 2 , to extract Γ(Q 2 ) (triple b ond) ∫ 0 1 g 1 (x,Q 2 ) dx. This is the first information on the low-Q 2 evolution of Gamma toward the Gerasimov-Drell-Hearn limit at Q 2 = 0
Measurement of the spin-dependent structure function g$_{1}$(x) of the proton
Adams, D.; Arik, E.; Arvidson, A.; Badelek, B.; Ballintijn, M.K.; Bardin, G.; Baum, Guenter; Berglund, P.; Betev, L.; Bird, I.G.; Birsa, R.; Bjorkholm, P.; Bonner, B.E.; de Botton, N.; Bradamante, F.; Bressan, A.; Brull, A.; Bueltmann, Stephen L.; Burtin, E.; Cavata, C.; Clocchiatti, M.; Corcoran, M.D.; Crabb, D.; Cranshaw, J.; Crawford, M.; Cuhadar, T.; Dalla Torre, S.; van Dantzig, R.; Dhawan, S.; Dulya, C.; Dyring, A.; Eichblatt, S.; Faivre, J.C.; Fasching, D.; Feinstein, F.; Fernandez, C.; Frois, B.; Garzon, J.A.; Gaussiran, T.; Giorgi, M.; von Goeler, E.; Gracia, G.; de Groot, N.; Grosse Perdekamp, M.; Gulmez, Erhan; von Harrach, D.; Hasegawa, T.; Hautle, P.; Hayashi, N.; Heusch, C.A.; Horikawa, N.; Hughes, V.W.; Igo, G.; Ishimoto, S.; Iwata, T.; Kabuss, E.M.; Kaiser, R.; Karev, A.; Kessler, H.J.; Ketel, T.J.; Kishi, A.; Kiselev, Yu.; Klostermann, L.; Kramer, D.; Krivokhijine, V.; Kukhtin, V.; Kyynarainen, J.; Lamanna, M.; Landgraf, U.; Lau, K.; Layda, T.; Le Goff, J.M.; Lehar, F.; de Lesquen, A.; Lichtenstadt, J.; Lindqvist, T.; Litmaath, M.; Lopez-Ponte, S.; Lowe, M.; Magnon, A.; Mallot, G.K.; Marie, F.; Martin, A.; Martino, J.; Matsuda, T.; Mayes, B.; McCarthy, J.S.; Medved, K.; van Middelkoop, G.; Miller, D.; Mori, K.; Moromisato, J.; Nagaitsev, A.; Nassalski, J.; Naumann, L.; Niinikoski, T.O.; Oberski, J.E.J.; Parks, D.P.; Penzo, A.; Perez, G.; Kunne, F.; Peshekhonov, D.; Piegaia, R.; Pinsky, Lawrence S.; Platchkov, S.; Plo, M.; Pose, D.; Postma, H.; Pretz, J.; Pussieux, T.; Pyrlik, J.; Reyhancan, I.; Rieubland, J.M.; Rijllart, A.; Roberts, J.B.; Rock, S.; Rodriguez, M.; Rondio, E.; Rosado, A.; Sabo, I.; Saborido, J.; Sandacz, A.; Savin, Igor A.; Schiavon, P.; Schuler, P.; Segel, R.; Seitz, R.; Semertzidis, Y.; Sever, F.; Shanahan, P.; Shumeiko, N.; Smirnov, G.; Staude, A.; Steinmetz, A.; Stiegler, U.; Stuhrmann, H.; Teichert, K.M.; Tessarotto, F.; Velasco, M.; Vogt, J.; Voss, R.; Weinstein, R.; Whitten, C.; Windmolders, R.; Willumeit, R.; Wislicki, W.; Witzmann, A.; Zanetti, A.M.; Zhao, J.; the SMC
1994-01-01
Abstract : We have measured the spin-dependent structure function g_1^p of the proton in deep inelastic scattering of polarized muons off polarized protons, in the kinematic range 0.003