Article
Physics, Multidisciplinary
Tanmoy Bhattacharya, Alexander J. Buser, Shailesh Chandrasekharan, Rajan Gupta, Hersh Singh
Summary: We provide strong evidence that the asymptotically free (1 + 1)-dimensional nonlinear O(3) sigma model can be regularized using a quantum lattice Hamiltonian, and argue that near-term quantum computers may suffice to demonstrate asymptotic freedom.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Physical
Oliver A. Bramley, Timothy J. H. Hele, Dmitrii Shalashilin
Summary: Zombie states are a formalism that describes coupled coherent fermionic states in a computationally tractable manner. This study extends the previous work on Zombie states and develops efficient algorithms for evaluating operators and addressing normalization. It also presents techniques for improving accuracy and calculating low-lying excited states.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Biochemistry & Molecular Biology
C. H. Wong, E. A. Buntov, W. S. Yip, S. To, M. B. Guseva, A. F. Zatsepin
Summary: Through Monte Carlo simulation, we investigated the kink structures in free-standing carbon nanowires under high temperatures. Our study found that short carbon chains exhibit disordered kink structures at high temperatures, which may enhance the chemisorption of negatively charged atoms and provide important insights for the development of high-temperature chemisorption materials.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Jonas Feldt, Antoine Bienvenu, Roland Assaraf
Summary: In this paper, a new estimator in the variational Monte Carlo framework is proposed, which utilizes numerically cheap single-core subsamplings to improve the estimation of molecular properties. Furthermore, a spin-dependent core definition is introduced to simplify the algorithm and enhance its efficiency.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Giovani L. Rech, Andre L. Martinotto, Janete E. Zorzi, Claudio A. Perottoni
Summary: The relative stability between the crystal structure of alpha-F-2, space group C2/c, and a hypothesized high-pressure phase, space group Cmce, was investigated using Density Functional Theory and Quantum Monte Carlo calculations. The analysis of the phonon dispersion spectra showed that the Cmce phase exhibits dynamical instability near the Gamma-point at ambient pressure, which disappears under increasing pressure. This instability is attributed to the absence of sigma-holes in the fluorine molecule, resulting in repulsive head-to-head interactions between molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Yuichi Motoyama, Kazuyoshi Yoshimi, Junya Otsuki
Summary: Analytic continuation from the imaginary-time Green's function to the spectral function is crucial for studying the dynamical properties of quantum many-body systems. However, this process is unstable and has advantages and disadvantages. Combining SpM AC with Pade approximation in the SpM-Pade method can provide more accurate and stable results.
Article
Materials Science, Multidisciplinary
Alex Taekyung Lee, Hyowon Park, Anh T. Ngo
Summary: This study investigates the impact of the off-diagonal elements of the Wannier Hamiltonian on the electronic structure of Li2MnO3 using dynamical mean field theory calculations. The presence of these elements significantly reduces the energy gap, even when using local coordinates. By diagonalizing the Mn d block and applying a rotation matrix, the energy gap can be enhanced. Additionally, considering the small double counting energy is crucial for reducing p-d hybridization to achieve the experimental energy gap. This study also suggests the effectiveness of using the density functional theory plus dynamical mean field theory method to investigate low-symmetry materials.
Article
Materials Science, Multidisciplinary
Tommaso Morresi, Rodolphe Vuilleumier, Michele Casula
Summary: A new method for computing phonons in molecular crystals under strong quantum anharmonicity is proposed and successfully applied to solid hydrogen at high pressure. The method, based on path integral molecular dynamics simulations, shows remarkably low variance and accuracy in predicting phonon frequencies. Experimental validation of the results for different phases is also provided.
Review
Physics, Multidisciplinary
Gaopei Pan, Weilun Jiang, Zi Yang Meng
Summary: This article summarizes the recent developments in model design and computation for several representative quantum many-body systems, including superconductivity, non-Fermi liquid behavior, and novel insulating phases. The article emphasizes the importance of appropriate model design and algorithmic developments in quantum many-body research.
Article
Chemistry, Physical
Tina N. Mihm, William Z. Van Benschoten, James J. Shepherd
Summary: A new approach using low-cost calculations was developed to find a twist angle that matches the coupled cluster doubles energy in a finite unit cell. The method was shown to have comparable accuracy with exact methods beyond coupled cluster doubles theory. Additionally, for small system sizes, the same twist angle can be found by comparing energies directly, suggesting a potential route towards twist angle selection.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Astronomy & Astrophysics
D. A. Clarke, O. Kaczmarek, F. Karsch, Anirban Lahiri, Mugdha Sarkar
Summary: Research has shown that near the chiral phase transition temperature, the Polyakov loop expectation value and the heavy quark free energy extracted from it exhibit energy-like characteristics, while the behavior of quark mass and temperature derivatives also show different features.
Article
Astronomy & Astrophysics
R. C. Brower, K. Cushman, G. T. Fleming, A. Gasbarro, A. Hasenfratz, X. Y. Jin, G. D. Kribs, E. T. Neil, J. C. Osborn, C. Rebbi, E. Rinaldi, D. Schaich, P. Vranas, O. Witzel
Summary: The study investigates the finite-temperature confinement transition of stealth dark matter using nonperturbative lattice calculations, focusing on the regime where the transition is first order and would generate a stochastic background of gravitational waves. The stealth dark matter model extends the standard model with a new strongly coupled SU(4) gauge sector, producing a stable spin-0 dark baryon as a composite dark matter candidate. Future searches for stochastic gravitational waves offer a new way to discover or constrain stealth dark matter, beyond direct-detection and collider experiments that have been previously studied. By determining the necessary mass of dark fermions, the study takes a first step towards enabling this phenomenology.
Article
Multidisciplinary Sciences
Yan-Cheng Wang, Meng Cheng, William Witczak-Krempa, Zi Yang Meng
Summary: The experimental discovery of Anyons in two-dimensional electron gases has opened up new possibilities for studying quantum particles beyond bosons and fermions. Large-scale quantum Monte Carlo simulations have revealed unique conductivity properties near a phase transition, with implications for quantum materials research.
NATURE COMMUNICATIONS
(2021)
Article
Physics, Multidisciplinary
Yu-Rong Shu, Shao-Kai Jian, Shuai Yin
Summary: This study investigates the nonequilibrium imaginary-time dynamics of the deconfined quantum critical point (DQCP) in the two-dimensional J-Q3 model. It finds that the spinon confinement length increases proportionally to time, rather than the usual correlation length. Additionally, it discovers that the order parameters of the Neel and the valence-bond-solid orders can be controlled by different length scales, although they satisfy the same equilibrium scaling forms. A dual dynamic scaling theory is proposed. These findings not only contribute to a new understanding of nonequilibrium criticality in DQCP, but also provide a controllable method for studying dynamics in strongly correlated systems.
PHYSICAL REVIEW LETTERS
(2022)
Article
Multidisciplinary Sciences
Jan Kessler, Francesco Calcavecchia, Thomas D. Kuehne
Summary: Inspired by the universal approximation theorem and the widespread adoption of artificial neural network techniques, feed-forward neural networks are proposed as a general purpose trial wave function for quantum Monte Carlo simulations of continuous many-body systems. The accuracy of the trial wave functions was demonstrated by studying an exactly solvable model system of two trapped interacting particles and the hydrogen dimer. The whole many-body wave function can be represented by a neural network for simple model systems, while the antisymmetry condition of non-trivial fermionic systems is incorporated by means of a Slater determinant.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Chemistry, Physical
Dillon C. Yost, Yi Yao, Yosuke Kanai
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Lesheng Li, Yosuke Kanai
JOURNAL OF PHYSICAL CHEMISTRY C
(2019)
Article
Chemistry, Physical
Chi Liu, Jan Kloppenburg, Yi Yao, Xinguo Ren, Heiko Appel, Yosuke Kanai, Volker Blum
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Dillon C. Yost, Yi Yao, Yosuke Kanai
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2020)
Article
Chemistry, Physical
Yi Yao, Yosuke Kanai
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Seongkoo Kang, Kyle G. Reeves, Toshinari Koketsu, Jiwei Ma, Olaf J. Borkiewicz, Peter Strasser, Alexandre Ponrouch, Damien Dambournet
ACS APPLIED ENERGY MATERIALS
(2020)
Article
Chemistry, Physical
Aaron D. Taggart, Jake M. Evans, Lesheng Li, Katherine J. Lee, Jillian L. Dempsey, Yosuke Kanai, James F. Cahoon
ACS APPLIED ENERGY MATERIALS
(2020)
Article
Chemistry, Physical
Roxanne Berthin, Alessandra Serva, Kyle G. Reeves, Esther Heid, Christian Schroder, Mathieu Salanne
Summary: In this work, polarizable force fields for redox-active species AQ and TEMPO in acetonitrile were developed and their structural properties were validated. This represents an important step towards characterizing the role of AQ and TEMPO in electrochemical and catalytic devices.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Seongkoo Kang, Kyle G. Reeves, Ivette Aguilar, Ana Gabriela Porras Gutierrez, Jean-Claude Badot, Serge Durand-Vidal, Christophe Legein, Monique Body, Antonella Iadecola, Olaf J. Borkiewicz, Olivier Dubrunfaut, Franck Fayon, Pierre Florian, Damien Dambournet
Summary: We demonstrated that the intercalation of Zn2+ ions into the interlayer space of disordered layered titanate significantly enhances the proton conductivity at room temperature. By combining various techniques, we established the relationship between structure and transport in these compounds. The insertion of Zn2+ ions maintains the local arrangement and provides a suitable model to investigate the effect of intercalated ions on transport properties. Experimental and simulation results showed that the proton motion is facilitated by the interactions between water molecules and Zn2+ ions. This study provides insights into the ion-water interactions that mediate ionic transport and has implications for the design of ionic conductors for energy storage applications.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Physical
Michele Ruggeri, Kyle Reeves, Tzu-Yao Hsu, Guillaume Jeanmairet, Mathieu Salanne, Carlo Pierleoni
Summary: The interactions between carbon electrodes and electrolyte species play a crucial role in determining the structure of the double-layer formed on the electrode surface. However, accurately simulating carbon is challenging, even with well-established methods like electronic density functional theory and molecular dynamics. In this study, the authors focused on the adsorption of lithium ions on graphite surfaces and used quantum Monte Carlo calculations to evaluate various electronic density functional theory functionals. By fitting an accurate carbon-lithium pair potential, they were able to calculate the free energy of ion adsorption on the surface in the presence of water using molecular density functional theory. The results showed that the adsorption profile in aqueous solution differed significantly from that in the gas phase, highlighting the importance of solvent effects on the double-layer properties.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Seongkoo Kang, Arvinder Singh, Kyle G. Reeves, Jean-Claude Badot, Serge Durand-Vidal, Christophe Legein, Monique Body, Olivier Dubrunfaut, Olaf J. Borkiewicz, Benoit Tremblay, Christel Laberty-Robert, Damien Dambournet
CHEMISTRY OF MATERIALS
(2020)
Article
Chemistry, Physical
Laura Scalfi, Thomas Dufils, Kyle G. Reeves, Benjamin Rotenberg, Mathieu Salanne
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Kyle G. Reeves, Alessandra Serva, Guillaume Jeanmairet, Mathieu Salanne
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Chemistry, Multidisciplinary
Kyle G. Reeves, Damien Dambournet, Christel Laberty-Robert, Rodolphe Vuilleumier, Mathieu Salanne