Density-density functionals and effective potentials in many-body electronic structure calculations

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.Comment: five figure

Novel properties of the Kohn-Sham exchange potential for open systems: application to the two-dimensional electron gas

The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional Theory (DFT) at zero temperature. The quasi two-dimensional electron gas (2DEG) is used as an illustrative example. The main findings are that the KS exchange potential builds a significant barrier-like structure under slight population of the second subband, and that both the asymptotic value of the KS exchange potential and the inter-subband energy jump discontinuously at the one-subband (1S) -> two-subband (2S) transition. The results obtained in this system offer new insights on open problems of semiconductors, such as the band-gap underestimation and the band-gap renormalization by photo-excited carriers.Comment: 7 pages, 3 figures, uses epl.cls(included), accepted for publication in Europhysics Letter

Phase-contrast imaging using radiation sources based on laser-plasma wakefield accelerators : state of the art and future development

Both the laser-plasma wakefield accelerator (LWFA) and X-ray phase-contrast imaging (XPCi) are promising technologies that are attracting the attention of the scientific community. Conventional X-ray absorption imaging cannot be used as a means of imaging biological material because of low contrast. XPCi overcomes this limitation by exploiting the variation of the refraction index of materials. The contrast obtained is higher than for conventional absorption imaging and requires a lower dose. The LWFA is a new concept of acceleration where electrons are accelerated to very high energy (~150 MeV) in very short distances (mm scale) by surfing plasma waves excited by the passage of an ultra-intense laser pulse (~1018 Wcm-2) through plasma. Electrons in the LWFA can undergo transverse oscillation and emit synchrotron-like (betatron) radiation in a narrow cone around the propagation axis. The properties of the betatron radiation produced by LWFA, such as source size and spectrum, make it an excellent candidate for XPCi. In this work we present the characterization of betatron radiation produced by the LWFA in the ALPHA-X laboratory (University of Strathclyde). We show how phase contrast images can be obtained using the betatron radiation in a free-space propagation configuration and we discuss the potential and limitation of the LWFA driven XPCi

Self-healing diffusion quantum Monte Carlo algorithms: methods for direct reduction of the fermion sign error in electronic structure calculations

We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. We take advantage of a basic property of the walker configuration distribution generated in a DMC calculation, to (i) project-out a multi-determinant expansion of the fixed-node ground-state wave function and (ii) to define a cost function that relates the fixed-node ground-state and the non-interacting trial wave functions. We show that (a) locally smoothing out the kink of the fixed-node ground-state wave function at the node generates a new trial wave-function with better nodal structure and (b) we argue that the noise in the fixed-node wave-function resulting from finite sampling plays a beneficial role, allowing the nodes to adjust towards the ones of the exact many-body ground state in a simulated annealing-like process. We propose a method to improve both single determinant and multi-determinant expansions of the trial wave-function. We test the method in a model system where benchmark configuration interaction calculations can be performed. Comparing the DMC calculations with the exact solutions, we find that the trial wave-function is systematically improved. The overlap of the optimized trial wave function and the exact ground state converges to 100% even starting from wave-functions orthogonal to the exact ground state. In the optimization process we find an optimal non-interacting nodal potential of density-functional-like form whose existence was predicted earlier[Phys.Rev. B {\bf 77}, 245110 (2008)]. We obtain the exact Kohn-Sham effective potential from the DMC data.Comment: Final version of the paper accepted in Physical Review B. The review reports and replies are included in the sourc

Importância prognóstica do alelo CYP2C19*2 após uma síndrome coronária aguda: dados de um centro nacional

BACKGROUND: Clopidogrel requires oxidation dependent on the cytochrome P450 enzyme 2C19 (CYP2C19) to form its active metabolite. The importance of loss-of-function alleles (particularly CYP2C19*2, 681G>A) in poor platelet response to clopidogrel is well recognized. OBJECTIVE: To investigate the prevalence and prognostic impact of the CYP2C19*2 allele in a local acute coronary syndrome (ACS) population. METHODS: We performed a prospective, longitudinal study of 95 patients admitted for an ACS between March and October 2009 to a single coronary care unit. Patients aged under 75 who survived hospital stay and for whom clopidogrel was prescribed were included. At discharge, CYP2C19 was genotyped using a commercially available kit. Patients were divided into two groups: Group A (non-carriers, normal metabolizers, CYP2C19*1/*1), n=69; and Group B (carriers, slow metabolizers, CYP2C19*2/*1 or *2/*2), n=26. The primary endpoint was a combined outcome of cardiovascular death, non-fatal myocardial infarction or re-admission for unstable angina; median follow-up was 136.0 (79.0-188.0) days. RESULTS: The median age of the population was 62.0 (51.0-68.0) years, and 83.2% were male. The CYP2C19*2 (A) allele had a frequency of 14.2%. There were no differences between the groups with respect to demographic data or history of cardiovascular disease. Coronary anatomy, left ventricular ejection fraction and renal function were also similar. The groups were also homogenous with respect to GRACE risk score (118.0 (95.0-136.5) vs. 115.0 (96.0-133.0), p=0.68), medical treatment and percutaneous revascularization during hospital stay. Event-free survival was higher for Group A (94.0% vs. 75.0%, log-rank p=0.010). Three readmissions for MI were documented, all in the slow metabolizers group. CONCLUSION: In our ACS population, the CYP2C19*2 allele was a medium-term prognostic marker

Undulator radiation driven by laser-wakefield accelerator electron beams

The Advanced Laser-Plasma High-Energy Accelerators towards X-rays (ALPHA-X) programme is developing laserplasma accelerators for the production of ultra-short electron bunches with subsequent generation of coherent, bright, short-wavelength radiation pulses. The new Scottish Centre for the Application of Plasma-based Accelerators (SCAPA) will develop a wide range of applications utilising such light sources. Electron bunches can be propagated through a magnetic undulator with the aim of generating fully coherent free-electron laser (FEL) radiation in the ultra-violet and Xrays spectral ranges. Demonstration experiments producing spontaneous undulator radiation have been conducted at visible and extreme ultra-violet wavelengths but it is an on-going challenge to generate and maintain electron bunches of sufficient quality in order to stimulate FEL behaviour. In the ALPHA-X beam line experiments, a Ti:sapphire femtosecond laser system with peak power 20 TW has been used to generate electron bunches of energy 80-150 MeV in a 2 mm gas jet laser-plasma wakefield accelerator and these bunches have been transported through a 100 period planar undulator. High peak brilliance, narrow band spontaneous radiation pulses in the vacuum ultra-violet wavelength range have been generated. Analysis is provided with respect to the magnetic quadrupole beam transport system and subsequent effect on beam emittance and duration. Requirements for coherent spontaneous emission and FEL operation are presented