Search results for "p-p"
showing 10 items of 3659 documents
Resonating valence bond quantum Monte Carlo: Application to the ozone molecule
2015
We study the potential energy surface of the ozone molecule by means of Quantum Monte Carlo simulations based on the resonating valence bond concept. The trial wave function consists of an antisymmetrized geminal power arranged in a single-determinant that is multiplied by a Jastrow correlation factor. Whereas the determinantal part incorporates static correlation effects, the augmented real-space correlation factor accounts for the dynamics electron correlation. The accuracy of this approach is demonstrated by computing the potential energy surface for the ozone molecule in three vibrational states: symmetric, asymmetric and scissoring. We find that the employed wave function provides a de…
Nuclear quantum effects in liquid water from path-integral simulations using anab initioforce-matching approach
2014
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a flexible water model is parameterized by force-matching to density functional theory-based molecular dynamics simulations. The resulting effective potentials provide an inexpensive replacement for direct ab inito molecular dynamics simulations and allow efficient simulation of nuclear quantum effects. Static and dynamic properties of liquid water at ambient conditions are presented and the role of nuclear quantum effects, exchange-correlation functionals…
Algorithmic Cooling of Nuclear Spin Pairs using a Long-Lived Singlet State
2019
Algorithmic cooling methods manipulate an open quantum system in order to lower its temperature below that of the environment. We show that significant cooling is achieved on an ensemble of spin-pair systems by exploiting the long-lived nuclear singlet state, which is an antisymmetric quantum superposition of the "up" and "down" qubit states. The effect is demonstrated by nuclear magnetic resonance (NMR) experiments on a molecular system containing a coupled pair of near-equivalent 13C nuclei. The populations of the system are subjected to a repeating sequence of cyclic permutations separated by relaxation intervals. The long-lived nuclear singlet order is pumped well beyond the unitary lim…
Recent achievements in ab initio modelling of liquid water
2013
The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties and behaviour. Here, we review two novel ab initio computational methods: second-generation Car-Parrinello molecular dynamics and decomposition analysis based on absolutely localized molecular orbitals. We show that these two methods in combination not only enable ab initio molecular dynamics simulations on previously inaccessible time and length scales, but also provide unprecedented insights into the nature of hydrogen bonding between water molecules. We discuss recent applications of these methods to water cluste…
Adversarial reverse mapping of equilibrated condensed-phase molecular structures
2020
A tight and consistent link between resolutions is crucial to further expand the impact of multiscale modeling for complex materials. We herein tackle the generation of condensed molecular structures as a refinement -- backmapping -- of a coarse-grained structure. Traditional schemes start from a rough coarse-to-fine mapping and perform further energy minimization and molecular dynamics simulations to equilibrate the system. In this study we introduce DeepBackmap: A deep neural network based approach to directly predict equilibrated molecular structures for condensed-phase systems. We use generative adversarial networks to learn the Boltzmann distribution from training data and realize reve…
Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability
2021
Switching between different levels of resolution is essential for multiscale modeling, but restoring details at higher resolution remains challenging. In our previous study we have introduced deepBackmap: a deep neural-network-based approach to reverse-map equilibrated molecular structures for condensed-phase systems. Our method combines data-driven and physics-based aspects, leading to high-quality reconstructed structures. In this work, we expand the scope of our model and examine its chemical transferability. To this end, we train deepBackmap solely on homogeneous molecular liquids of small molecules, and apply it to a more challenging polymer melt. We augment the generator's objective w…
Vibrational spectra and DFT calculations of PPV-oligomers
2003
The first two members of the p-phenylenevinylene- oligomer family (i. e. 1, 4-distyrylbenzene [DSB] and 4, 4'-distyrylstilbene [DSS]) were synthesized and their infrared and Raman spectra recorded and empirically assigned. Molecular geometries were optimized for the planar point group (C2h) by the density functional theory (DFT) method using the B3LYP functional and 6-31G* basis set. Calculations of vibrational spectra, including intensities, were carried out subsequently using the DFT method with the same basis set and linear scaling was applied. Calculated vibrational wavenumbers are in a fair agreement with our own experimental spectra. In order to explore changes in vibrational dynamics…
Sensitivity of the Cherenkov Telescope Array to a dark matter signal from the Galactic centre
2021
Full list of authors: Acharyya, A.; Adam, R.; Adams, C.; Agudo, I.; Aguirre-Santaella, A.; Alfaro, R.; Alfaro, J.; Alispach, C.; Aloisio, R.; Alves Batista, R.; Amati, L.; Ambrosi, G.; Angüner, E. O.; Antonelli, L. A.; Aramo, C.; Araudo, A.; Armstrong, T.; Arqueros, F.; Asano, K.; Ascasíbar, Y. Ashley, M.; Balazs, C.; Ballester, O.; Baquero Larriva, A.; Barbosa Martins, V.; Barkov, M.; Barres de Almeida, U.; Barrio, J. A.; Bastieri, D.; Becerra, J.; Beck, G.; Becker Tjus, J.; Benbow, W.; Benito, M.; Berge, D.; Bernardini, E.; Bernlöhr, K.; Berti, A.; Bertucci, B.; Beshley, V.; Biasuzzi, B.; Biland, A.; Bissaldi, E.; Biteau, J.; Blanch, O.; Blazek, J.; Bocchino, F.; Boisson, C.; Bonneau Arbe…
Chiral expansion of the nucleon mass to order q^6
2006
We present the results of a complete two-loop calculation at order q^6 of the nucleon mass in manifestly Lorentz-invariant chiral perturbation theory. The renormalization is performed using the reformulated infrared renormalization, which allows for the treatment of two-loop integrals while preserving all relevant symmetries, in particular chiral symmetry.
In-medium pi-pi Correlation Induced by Partial Restoration of Chiral Symmetry
2000
We show that both the linear and the non-linear chiral models give an enhancement of the pi-pi cross section near the 2pi threshold in the scalar-iso-scalar (I=J=0) channel in nuclear matter. The reduction of the chiral condensate, i.e., the partial chiral restoration in nuclear matter, is responsible for the enhancement in both cases. We extract an effective 4pi-nucleon vertex which is responsible for the enhancement but has not been considered in the non-liear models for in-medium pi-pi interaction. Relation of this vertex and a next-to-leading order terms in the heavy-baryon chiral lagrangian, L_piN^(2), is also discussed.