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  1. A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed, and it was validated using full configuration...

    Authors: Duo Song, Nicholas P. Bauman, Guen Prawiroatmodjo, Bo Peng, Cassandra Granade, Kevin M. Rosso, Guang Hao Low, Martin Roetteler, Karol Kowalski and Eric J. Bylaska
    Citation: Materials Theory 2023 7:2
  2. The opportunities afforded by near-term quantum computers to calculate the ground-state properties of small molecules depend on the structure of the computational ansatz as well as the errors induced by device...

    Authors: Jerimiah Wright, Meenambika Gowrishankar, Daniel Claudino, Phillip C. Lotshaw, Thien Nguyen, Alexander J. McCaskey and Travis S. Humble
    Citation: Materials Theory 2022 6:18
  3. The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, ...

    Authors: Nicholas P. Bauman and Karol Kowalski
    Citation: Materials Theory 2022 6:17
  4. Dynamic simulation of materials is a promising application for near-term quantum computers. Current algorithms for Hamiltonian simulation, however, produce circuits that grow in depth with increasing simulatio...

    Authors: Lindsay Bassman Oftelie, Roel Van Beeumen, Ed Younis, Ethan Smith, Costin Iancu and Wibe A. de Jong
    Citation: Materials Theory 2022 6:13

    The Correction to this article has been published in Materials Theory 2022 6:19

  5. Molecular science is governed by the dynamics of electrons and atomic nuclei, and by their interactions with electromagnetic fields. A faithful physicochemical understanding of these processes is crucial for t...

    Authors: Hongbin Liu, Guang Hao Low, Damian S. Steiger, Thomas Häner, Markus Reiher and Matthias Troyer
    Citation: Materials Theory 2022 6:11
  6. Using a previously developed phase field modeling method, where interface energies are described by spherical gaussians that allow the modeling of complex anisotropies, a new phase field model was developed to...

    Authors: Lenissongui C. Yeo, Michael N. Costa and Jacob L. Bair
    Citation: Materials Theory 2022 6:10
  7. Since crystal plasticity is the result of moving and interacting dislocations, it seems self-evident that continuum plasticity should in principle be derivable as a statistical continuum theory of dislocations...

    Authors: Thomas Hochrainer, Benedikt Weger and Satyapriya Gupta
    Citation: Materials Theory 2022 6:9
  8. The growth and interconnection of fission gas bubbles in the hotter central regions of U-(Pu)-Zr nuclear fuel has been simulated with a phase-field model. The Cahn-Hilliard equation was used to represent the t...

    Authors: Larry K. Aagesen, Albert Casagranda, Christopher Matthews, Benjamin W. Beeler and Stephen Novascone
    Citation: Materials Theory 2022 6:8
  9. Fission gas release within uranium dioxide nuclear fuel occurs as gas atoms diffuse through grains and arrive at grain boundary (GB) bubbles; these GB bubbles grow and interconnect with grain edge bubbles; and...

    Authors: Dong-Uk Kim, Sophie Blondel, David E. Bernholdt, Philip Roth, Fande Kong, David Andersson, Michael R. Tonks and Brian D. Wirth
    Citation: Materials Theory 2022 6:7
  10. Strain energy decomposition methods in phase field fracture models separate strain energy that contributes to fracture from that which does not. However, various decomposition methods have been proposed in the...

    Authors: Shuaifang Zhang, Wen Jiang and Michael R. Tonks
    Citation: Materials Theory 2022 6:6
  11. Computational methods are increasingly being incorporated into the exploitation of microstructure–property relationships for microstructure-sensitive design of materials. In the present work, we propose non-in...

    Authors: Vahid Attari and Raymundo Arroyave
    Citation: Materials Theory 2022 6:5
  12. In the phase-field simulation of dendrite growth during the solidification of an alloy, the computational cost becomes extremely high when the diffusion length is significantly larger than the curvature radius...

    Authors: Shinji Sakane, Tomohiro Takaki and Takayuki Aoki
    Citation: Materials Theory 2022 6:3
  13. The variational quantum eigensolver (VQE) is a method that uses a hybrid quantum-classical computational approach to find eigenvalues of a Hamiltonian. VQE has been proposed as an alternative to fully quantum ...

    Authors: Dmitry A. Fedorov, Bo Peng, Niranjan Govind and Yuri Alexeev
    Citation: Materials Theory 2022 6:2
  14. We present a quantum algorithm for data classification based on the nearest-neighbor learning algorithm. The classification algorithm is divided into two steps: Firstly, data in the same class is divided into ...

    Authors: Junxu Li and Sabre Kais
    Citation: Materials Theory 2021 5:6
  15. This study is dedicated to the determination of the surface energy and stress of nanoparticles and cavities in presence of pressure, and to the evaluation of the accuracy of the Young-Laplace equation for thes...

    Authors: Laurent Pizzagalli and Marie-Laure David
    Citation: Materials Theory 2021 5:5
  16. The fundamental interactions between an edge dislocation and a random solid solution are studied by analyzing dislocation line roughness profiles obtained from molecular dynamics simulations of Fe0.70Ni0.11Cr0.19

    Authors: Gábor Péterffy, Péter D. Ispánovity, Michael E. Foster, Xiaowang Zhou and Ryan B. Sills
    Citation: Materials Theory 2020 4:6
  17. One of the most intriguing phenomena under radiation is the self-organization of defects, such as the void superlattices, which have been observed in a list of bcc and fcc metals and alloys when the irradiatio...

    Authors: Yongfeng Zhang, Yipeng Gao, Cheng Sun, Daniel Schwen, Chao Jiang and Jian Gan
    Citation: Materials Theory 2020 4:4
  18. An efficient and accurate approach for calculating exact exchange and other two-electron integrals has been developed for periodic electronic structure methods. Traditional approaches used for integrating over...

    Authors: Eric J Bylaska, Kevin Waters, Eric D Hermes, Judit Zádor and Kevin M Rosso
    Citation: Materials Theory 2020 4:3
  19. A theoretical model for computing the interstitial solute concentration and the interstitial solute-induced stress field in a three-dimensional finite medium with any arbitrary elastic fields was developed. Th...

    Authors: Yejun Gu and Jaafar A. El-Awady
    Citation: Materials Theory 2020 4:1
  20. Crack initiation emerges due to a combination of elasticity, plasticity, and disorder, and it displays strong dependence on the material’s microstructural details. The characterization of the structural uncert...

    Authors: S. Papanikolaou, P. Shanthraj, J. Thibault, C. Woodward and F. Roters
    Citation: Materials Theory 2019 3:5
  21. Macroscopic properties of structural materials are strongly dependent on their microstructure. However, the modeling of their evolution is a complex task because of the mechanisms involved such as plasticity, ...

    Authors: Carolina Baruffi, Alphonse Finel, Yann Le Bouar, Brigitte Bacroix and Oguz Umut Salman
    Citation: Materials Theory 2019 3:4
  22. A mesoscale model is introduced to study the dynamics of material defects lying at interface junctions. The proposed framework couples the dynamics of discrete dislocation and disclination lines. Disclinations...

    Authors: Laurent Capolungo and Vincent Taupin
    Citation: Materials Theory 2019 3:2
  23. We explore new ways of regulating defect behavior in systems of conservation laws. Contrary to usual regularization schemes (such as a vanishing viscosity limit), which attempt to control defects by making the...

    Authors: Hunter Swan, Woosong Choi, Stefanos Papanikolaou, Matthew Bierbaum, Yong S. Chen and James P. Sethna
    Citation: Materials Theory 2018 2:5
  24. Continuum dislocation dynamics (CDD) aims at representing the evolution of systems of curved and connected dislocation lines in terms of density-like field variables. Here we discuss how the processes of dislo...

    Authors: Mehran Monavari and Michael Zaiser
    Citation: Materials Theory 2018 2:3
  25. The standard way of modeling plasticity in polycrystals is by using the crystal plasticity model for single crystals in each grain, and imposing suitable traction and slip boundary conditions across grain boun...

    Authors: Nikhil Chandra Admal, Giacomo Po and Jaime Marian
    Citation: Materials Theory 2017 1:6
  26. We present a continuum model of ion-induced surface patterning. The model incorporates the atomic processes of sputtering, re-deposition and surface diffusion, and is shown to display the generic features of t...

    Authors: Christopher S. R. Matthes, Nasr M. Ghoniem and Daniel Walgraef
    Citation: Materials Theory 2017 1:5
  27. A new computationally efficient model of an included phase located at the interface between two other phases is developed by projecting the boundaries of the inclusion onto the boundary between the two other p...

    Authors: Andrew A. Prudil and Michael J. Welland
    Citation: Materials Theory 2017 1:4

    The Erratum to this article has been published in Materials Theory 2017 1:7

  28. Cracks are created by massive breakage of molecular or atomic bonds. The latter, in its turn, leads to the highly localized loss of material, which is the reason why even closed cracks are visible by a naked e...

    Authors: K. Y. Volokh
    Citation: Materials Theory 2017 1:3
  29. The purpose of the current work is the formulation of models for conservative and non-conservative dynamics in solid systems with the help of the General Equation for the Non-Equilibrium Reversible-Irreversibl...

    Authors: Markus Hütter and Bob Svendsen
    Citation: Materials Theory 2017 1:2

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