2,639 research outputs found
Algorithmic differentiation and the calculation of forces by quantum Monte Carlo
We describe an efficient algorithm to compute forces in quantum Monte Carlo
using adjoint algorithmic differentiation. This allows us to apply the space
warp coordinate transformation in differential form, and compute all the 3M
force components of a system with M atoms with a computational effort
comparable with the one to obtain the total energy. Few examples illustrating
the method for an electronic system containing several water molecules are
presented. With the present technique, the calculation of finite-temperature
thermodynamic properties of materials with quantum Monte Carlo will be feasible
in the near future.Comment: 32 pages, 4 figure, to appear in The Journal of Chemical Physic
Ising transition in the two-dimensional quantum Heisenberg model
We study the thermodynamics of the spin- two-dimensional quantum
Heisenberg antiferromagnet on the square lattice with nearest () and
next-nearest () neighbor couplings in its collinear phase (),
using the pure-quantum self-consistent harmonic approximation. Our results show
the persistence of a finite-temperature Ising phase transition for every value
of the spin, provided that the ratio is greater than a critical value
corresponding to the onset of collinear long-range order at zero temperature.
We also calculate the spin- and temperature-dependence of the collinear
susceptibility and correlation length, and we discuss our results in light of
the experiments on LiVOSiO and related compounds.Comment: 4 page, 4 figure
Spin-lattice coupling in frustrated antiferromagnets
We review the mechanism of spin-lattice coupling in relieving the geometrical
frustration of pyrochlore antiferromagnets, in particular spinel oxides. The
tetrahedral unit, which is the building block of the pyrochlore lattice,
undergoes a spin-driven Jahn-Teller instability when lattice degrees of freedom
are coupled to the antiferromagnetism. By restricting our considerations to
distortions which preserve the translational symmetries of the lattice, we
present a general theory of the collective spin-Jahn-Teller effect in the
pyrochlore lattice. One of the predicted lattice distortions breaks the
inversion symmetry and gives rise to a chiral pyrochlore lattice, in which
frustrated bonds form helices with a definite handedness. The chirality is
transferred to the spin system through spin-orbit coupling, resulting in a
long-period spiral state, as observed in spinel CdCr2O4. We discuss explicit
models of spin-lattice coupling using local phonon modes, and their
applications in other frustrated magnets.Comment: 23 pages, 6 figures. Lecture notes for Trieste Summer School, August
2007. To appear as a chapter in "Highly Frustrated Magnetism", Eds. C.
Lacroix, P. Mendels, F. Mil
Real-Time Risk Management: An AAD-PDE Approach
We apply adjoint algorithmic differentiation (AAD) to the risk management of securities when their price dynamics are given by partial differential equations (PDE). We show how AAD can be applied to forward and backward PDEs in a straightforward manner. In the context of one-factor models for interest rates or default intensities, we show how price sensitivities are computed reliably and orders of magnitude faster than with a standard finite-difference approach. This significantly increased efficiency is obtained by combining (i) the adjoint forward PDE for calibrating model parameters, (ii) the adjoint backward PDE for derivatives pricing, and (iii) the implicit function theorem to avoid iterating the calibration procedure
Spiral order by disorder and lattice nematic order in a frustrated Heisenberg antiferromagnet on the honeycomb lattice
Motivated by recent experiments on BiMnO(NO), we study a
frustrated - Heisenberg model on the two dimensional (2D) honeycomb
lattice. The classical - Heisenberg model on the two dimensional (2D)
honeycomb lattice has N\'eel order for , it
exhibits a one-parameter family of degenerate incommensurate spin spiral ground
states where the spiral wave vector can point in any direction. Spin wave
fluctuations at leading order lift this accidental degeneracy in favor of
specific wave vectors, leading to spiral order by disorder. For spin ,
quantum fluctuations are, however, likely to be strong enough to melt the
spiral order parameter over a wide range of . Over a part of this
range, we argue that the resulting state is a valence bond solid (VBS) with
staggered dimer order - this VBS is a nematic which breaks lattice rotational
symmetry. Our arguments are supported by comparing the spin wave energy with
the energy of the dimer solid obtained using a bond operator formalism. Turning
to the effect of thermal fluctuations on the spiral ordered state, any nonzero
temperature destroys the magnetic order, but the discrete rotational symmetry
of the lattice remains broken resulting in a thermal analogue of the nematic
VBS. We present arguments, supported by classical Monte Carlo simulations, that
this nematic transforms into the high temperature symmetric paramagnet via a
thermal phase transition which is in the universality class of the classical
3-state Potts (clock) model in 2D. We discuss the possible relevance of our
results for honeycomb magnets, such as BiMO(NO) (with
M=Mn,V,Cr), and bilayer triangular lattice magnets.Comment: Slightly revise
Thermodynamics of the quantum easy-plane antiferromagnet on the triangular lattice
The classical XXZ triangular-lattice antiferromagnet (TAF) shows both an
Ising and a BKT transition, related to the chirality and the in-plane spin
components, respectively. In this paper the quantum effects on the
thermodynamic quantities are evaluated by means of the pure-quantum
self-consistent harmonic approximation (PQSCHA), that allows one to deal with
any spin value through classical MC simulations. We report the internal energy,
the specific heat, and the in-plane correlation length of the quantum XX0 TAF,
for S=1/2, 1, 5/2. The quantum transition temperatures turn out to be smaller
the smaller the spin, and agree with the few available theoretical and
numerical estimates.Comment: 4 pages,3 postscript figure
AAD and least-square Monte Carlo: fast Bermudan-style options and XVA Greeks
We show how Adjoint Algorithmic Differentiation (AAD) can be used to calculate price sensitivities in regression-based Monte Carlo methods reliably and orders of magnitude faster than with standard finite-difference approaches. We present the AAD version of the celebrated least-square algorithms of Tsitsiklis and Van Roy (2001) and Longstaff and Schwartz (2001). By discussing in detail examples of practical relevance, we demonstrate how accounting for the contributions associated with the regression functions is crucial to obtain accurate estimates of the Greeks, especially in XVA applications
Inhomogeneity Induces Resonance Coherence Peaks in Superconducting BSCCO
In this paper we analyze, using scanning tunneling spectroscopy, the density
of electronic states in nearly optimally doped BSCCO in zero field. Focusing on
the superconducting gap, we find patches of what appear to be two different
phases in a background of some average gap, one with a relatively small gap and
sharp large coherence peaks and one characterized by a large gap with broad
weak coherence peaks. We compare these spectra with calculations of the local
density of states for a simple phenomenological model in which a 2 xi_0 * 2
xi_0 patch with an enhanced or supressed d-wave gap amplitude is embedded in a
region with a uniform average d-wave gap.Comment: 4 pages, 3 figure
Kratom: The analytical challenge of an emerging herbal drug
Mitragyna speciosa or kratom is emerging worldwide as a “legal” herbal drug of abuse. An increasing number of papers is appearing in the scientific literature regarding its pharmacological profile and the analysis of its chemical constituents, mainly represented by alkaloids. However, its detection and identification are not straightforward as the plant material is not particularly distinctive. Hyphenated techniques are generally preferred for the identification and quantification of these compounds, especially the main purported psychoactive substances, mitragynine (MG) and 7-hydroxymitragynine (7-OH-MG), in raw and commercial products. Considering the vast popularity of this recreational drug and the growing concern about its safety, the analysis of alkaloids in biological specimens is also of great importance for forensic and toxicological laboratories. The review addresses the analytical aspects of kratom spanning the extraction techniques used to isolate the alkaloids, the qualitative and quantitative analytical methods and the strategies for the distinction of the naturally occurring isomers
Treatment responses to antiangiogenetic therapy and chemotherapy in nonsecreting paraganglioma (PGL4) of urinary bladder with SDHB mutation: a case report
Paraganglioma (PGL) is a rare neuroendocrine tumor. Currently, the malignancy is defined as the presence of metastatic spread at presentation or during follow-up. Several gene mutations are listed in the pathogenesis of PGL, among which succinate dehydrogenase (SDHX), particularly the SDHB isoform, is the main gene involved in malignancy. A 55-year-old male without evidence of catecholamine secretion had surgery for PGL of the urinary bladder. After 1 year, he showed a relapse of disease and demonstrated malignant PGL without evidence of catecholamine secretion with a germline heterozygous mutation of succinate dehydrogenase B (SDHB). After failure of a second surgery for relapse, he started medical treatment with sunitinib daily but discontinued due to serious side effects. Cyclophosphamide, vincristine, and dacarbazine (CVD) chemotherapeutic regimen stopped the disease progression for 7 months.
Conclusion: Malignant PGL is a very rare tumor, and SDHB mutations must be always considered in molecular diagnosis because they represent a critical event in the progression of the oncological disease. Currently, there are few therapeutic protocols, and it is often difficult, as this case demonstrates, to decide on a treatment option according to a reasoned set of choices.
Abbreviations: CVD = cyclophosphamide, vincristine and dacarbazine, HIF-1a = hypoxia inducible factor 1 alpha, PGL = paraganglioma, SDH = succinate dehydrogenase, VEGF = vasoendothelial growth factor
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