Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods

The use of ring polymer molecular dynamics (RPMD) for the direct simulation of electron transfer (ET) reaction dynamics is analyzed in the context of Marcus theory, semiclassical instanton theory, and exact quantum dynamics approaches. For both fully atomistic and system-bath representations of condensed-phase ET, we demonstrate that RPMD accurately predicts both ET reaction rates and mechanisms throughout the normal and activationless regimes of the thermodynamic driving force. Analysis of the ensemble of reactive RPMD trajectories reveals the solvent reorganization mechanism for ET that is anticipated in the Marcus rate theory, and the accuracy of the RPMD rate calculation is understood in terms of its exact description of statistical fluctuations and its formal connection to semiclassical instanton theory for deep-tunneling processes. In the inverted regime of the thermodynamic driving force, neither RPMD nor a related formulation of semiclassical instanton theory capture the characteristic turnover in the reaction rate; comparison with exact quantum dynamics simulations reveals that these methods provide inadequate quantization of the real-time electronic-state dynamics in the inverted regime

A COMPARATIVE CLINICAL STUDY TO EVALUATE THE THERAPEUTIC EFFECT OF MAHA BHRINGARAJA TAILA NASYA AND VISHWADI DWADASHANGA KWATHA IN THE MANAGEMENT OF MANYASTHAMBHA WITH SPECIAL REFERENCE TO CERVICAL SPONDYLOSIS

Neck pain is one of the most frequent musculoskeletal cause of consultation in primary care worldwide. Disc degeneration is the main contributing pathology for many cervical spine complications. Development of myelopathy and compression further leads to more complications. Manyastambha can be correlated with cervical spondylosis due to similar clinical presentation. Manyasthamba, Vata vyadhi by its nature with the symptoms such as pain and stiffness is pacified through Vata Kapha management. Nasya with Taila pacifies the Vata Kapha mainly the Vata. Bhringaraja Taila Nasya is a Snehana kind of Navana Nasya and having property of Tridoshahara, Balya, Rasayana, Vrushya, Vedanasthapaka and Srothoshodhaka. Vishwadi Dwadashanga kwatha is having property of Vata shamana. Hence these drugs were considered in this study. A total of 30 patients were randomly selected from OPD and IPD of D.G.M.A.M.C. and Hospital and Research centre camps conducted by the collage/Hospital after fulfilling the inclusion and exclusion criteria. All 30 patients were randomly divided in 3 groups. It was comparative clinical trial. In Group A- 10 patients were given Maha Bhringaraja Taila Nasya for 7 days. In Group B-10 patients were given Vishvadidwadashanga Kwatha internally for 14 days. In Group C- 10 patients were given both Maha Bhringaraja Taila Nasya for 7 days and Vishvadidwadashanga Kwatha for 14 days. Subjective and objective parameters of base line data to after treatment data were compared for the assessment of results by using ‘Annova’ test. Results shows that Group A patients, treated with Maha Bringaraja Taila were showed better improvement than the Group B patients treated with Vishwadidwadashanga kwath.&nbsp

Magnetic field due to the self-gravity-induced electric polarization of a rotating massive body

The notion of the gravity-induced electric field has been applied to an entire self-gravitating massive body. The resulting electric polarization of the otherwise neutral body, when taken in conjunction with the latter's rotation, is shown to generate an axial-magnetic field of the right type and order of magnitude for certain astrophysical objects. In the present treatment the electric polarization is calculated in the ion-continuum Thomas-Fermi approximation while the electrodynamics of the continuous medium is treated in the nonrelativistic approximation

Exact nonadditive kinetic potentials for embedded density functional theory

We describe an embedded density functional theory (DFT) protocol in which the nonadditive kinetic energy component of the embedding potential is treated exactly. At each iteration of the Kohn–Sham equations for constrained electron density, the Zhao–Morrison–Parr constrained search method for constructing Kohn–Sham orbitals is combined with the King-Handy expression for the exact kinetic potential. We use this formally exact embedding protocol to calculate ionization energies for a series of three- and four-electron atomic systems, and the results are compared to embedded DFT calculations that utilize the Thomas–Fermi (TF) and the Thomas–Fermi–von Weisacker approximations to the kinetic energy functional. These calculations illustrate the expected breakdown due to the TF approximation for the nonadditive kinetic potential, with errors of 30%–80% in the calculated ionization energies; by contrast, the exact protocol is found to be accurate and stable. To significantly improve the convergence of the new protocol, we introduce a density-based switching function to map between the exact nonadditive kinetic potential and the TF approximation in the region of the nuclear cusp, and we demonstrate that this approximation has little effect on the accuracy of the calculated ionization energies. Finally, we describe possible extensions of the exact protocol to perform accurate embedded DFT calculations in large systems with strongly overlapping subsystem densities

Strong-coupling expansion for the momentum distribution of the Bose Hubbard model with benchmarking against exact numerical results

A strong-coupling expansion for the Green's functions, self-energies and correlation functions of the Bose Hubbard model is developed. We illustrate the general formalism, which includes all possible inhomogeneous effects in the formalism, such as disorder, or a trap potential, as well as effects of thermal excitations. The expansion is then employed to calculate the momentum distribution of the bosons in the Mott phase for an infinite homogeneous periodic system at zero temperature through third-order in the hopping. By using scaling theory for the critical behavior at zero momentum and at the critical value of the hopping for the Mott insulator to superfluid transition along with a generalization of the RPA-like form for the momentum distribution, we are able to extrapolate the series to infinite order and produce very accurate quantitative results for the momentum distribution in a simple functional form for one, two, and three dimensions; the accuracy is better in higher dimensions and is on the order of a few percent relative error everywhere except close to the critical value of the hopping divided by the on-site repulsion. In addition, we find simple phenomenological expressions for the Mott phase lobes in two and three dimensions which are much more accurate than the truncated strong-coupling expansions and any other analytic approximation we are aware of. The strong-coupling expansions and scaling theory results are benchmarked against numerically exact QMC simulations in two and three dimensions and against DMRG calculations in one dimension. These analytic expressions will be useful for quick comparison of experimental results to theory and in many cases can bypass the need for expensive numerical simulations.Comment: 48 pages 14 figures RevTe

Medicinal Properties of Njavara Rice (Oryza Sativa L.) cv.

A study was conducted to find out the therapeutic value of medicinal rice (Oryza sativa L.) cv. Njavara. Njavara rice for the study was procured from Rice Research Station, Moncompu. For assessing the efficacy of Njavara on the blood sugar levels, a feeding trial for 3 months was conducted among five subjects who were diabetic and willing to participate but not on medication. Blood sugar levels were monitored during 0, 45 and 90th day of supplementation. The results revealed that for all subjects\u27 blood sugar levels decreased after supplementation study. Diphenyl picryl hydrazyl (DPPH) radical scavenging activity, hydroxyl radical scavenging activity, superoxide anion radical scavenging activity and Vitamin E level were also ascertained. The findings revealed that after the supplementation of Njavara, the DPPH scavenging activity, hydroxyl radical activity, superoxide anion-radical scavenging activity and vitamin E level of the blood samples of all the five subjects under study have increased

Antioxidant Activity of Indian Medicinal Rice (Oryza Sativa L.) cv. Njavara

A study was conducted to find out the antioxidant activity of medicinal rice (Oryza sativa L.) cv. Njavara. Two eco types of Njavara rice Njavara black (NB) and Njavara yellow (NY) were procured from RRS, Moncompu and one eco type of Hraswa was obtained from ARS, Mannuthy. Hraswa was treated as the control. Diphenyl picryl hydrazyl (DPPH) radical scavenging activity, hydroxyl radical scavenging activity, superoxide anion radical scavenging activity, reducing power assay, total antioxidant activity, total phenols, zinc and selenium (Se) were estimated. The results of the antioxidant properties revealed that for DPPH scavenging activity and hydroxyl radical activity NY had highest antioxidant activity. For superoxide radical scavenging activity, NB had the highest activity. Present investigation showed that as the concentration increased, the reducing power of all the rice varieties increased and the highest reducing power was shown by NB. NY had shown the highest total antioxidant activity. Present study revealed that among the three rice varieties NB had the highest total phenol content. Zn content was slightly higher in NY than NB. The present study revealed that control variety Hraswa had the highest Se content

Pairing and superconductivity driven by strong quasiparticle renormalization in two-dimensional organic charge transfer salts

We introduce and analyze a variational wave function for quasi two-dimensional kappa-ET organic salts containing strong local and nonlocal correlation effects. We find an unconventional superconducting ground state for intermediate charge carrier interaction, sandwiched between a conventional metal at weak coupling and a spin liquid at larger coupling. Most remarkably, the excitation spectrum is dramatically renormalized and is found to be the driving force for the formation of the unusual superconducting state.Comment: 4 pages, 4 figure

Kajian Perubahan Curah Hujan, Suhu dan Tipe Iklim pada Zone Ekosistem di Pulau Lombok

Dampak Perubahan iklim dapat dirasakan secara global. Pulau Lombok merupakan salah satu pulau kecil yang mempunyai tingkat kerentanan terhadap Perubahan iklim lebih besar dibandingkan pulau-pulau besar. Perubahan iklim dapat menyebabkan terganggunya ekosistem yang ada sehingga perlu adanya strategi mitigasi dan adaptasi terhadap Perubahan iklim. Data dan informasi Perubahan iklim merupakan data dasar yang penting untuk merumuskan strategi mitigasi dan adaptasi terhadap Perubahan iklim. Tujuan penelitian ini adalah mendapatkan data dan informasi Perubahan curah hujan, suhu dan tipe iklim serta menelusuri dampaknya terhadap ekosistem hutan di Pulau Lombok. Metode yang digunakan adalah analisis Perubahan iklim (besaran, Perubahan, distribusi spasial dan kecenderungan), dan analisis dampak Perubahan iklim terhadap ekosistem hutan melalui analisis kesenjangan antara data terkini dan data histori. Hasil penelitian menunjukkan bahwa di Pulau Lombok telah terjadi Perubahan iklim yang ditandai oleh Perubahan kecenderungan curah hujan, suhu dan tipe iklim. Dampak Perubahan iklim pada ekosistem hutan antara lain rusaknya ekosistem hutan mangrove, hilangnya jenis-jenis endemik, penurunan tutupan lahan, serta berkurangnya kualitas dan kuantitas mata air