arXiv - PHYS - Other Condensed Matter最新文献_第2页

Reprogrammable sequencing for physically intelligent under-actuated robots 用于物理智能欠动机器人的可重新编程排序

arXiv - PHYS - Other Condensed Matter Pub Date : 2024-09-05 DOI: arxiv-2409.03737

Leon M. Kamp, Mohamed Zanaty, Ahmad Zareei, Benjamin Gorissen, Robert J. Wood, Katia Bertoldi

引用次数: 0

Characterization and optimization of high-efficiency crystalline silicon solar cells 高效晶体硅太阳能电池的表征和优化

arXiv - PHYS - Other Condensed Matter Pub Date : 2024-09-02 DOI: arxiv-2409.01101

V. P. Kostylyov, A. V. Sachenko, M. Evstigneev, I. O. Sokolovskyi, A. I. Shkrebtii

{"title":"Characterization and optimization of high-efficiency crystalline silicon solar cells","authors":"V. P. Kostylyov, A. V. Sachenko, M. Evstigneev, I. O. Sokolovskyi, A. I. Shkrebtii","doi":"arxiv-2409.01101","DOIUrl":"https://doi.org/arxiv-2409.01101","url":null,"abstract":"Since the photoconversion efficiency $eta$ of the silicon-based solar cells\u0000(SCs) under laboratory conditions is approaching the theoretical fundamental\u0000limit, further improvement of their performance requires theoretical modeling\u0000and/or numerical simulation to optimize the SCs parameters and design. The\u0000existing numerical approaches to modeling and optimization of the key\u0000parameters of high-efficiency solar cells based on monocrystalline silicon\u0000(c-Si), the dominant material in photovoltaics, are described. It is shown\u0000that, in addition to the four usually considered recombination processes,\u0000namely, Shockley-Read-Hall, surface, radiative, and band-to-band Auger\u0000recombination mechanisms, the non-radiative exciton Auger recombination and\u0000recombination in the space charge region (SCR) have to be included. To develop\u0000the analytical SC characterization formalism, we proposed a simple expression\u0000to model the wavelength-dependent external quantum efficiency (EQE) of the\u0000photocurrent near the absorption edge. Based on this parameterization, the\u0000theory developed allows for calculating and optimizing the base\u0000thickness-dependent short-circuit current, the open-circuit voltage, and the SC\u0000photoconversion efficiency. We proved that the approach to optimize the solar\u0000cell parameters, especially its thickness and the base doping level, is\u0000accurate and demonstrated for the two Si solar cells reported in the\u0000literature, one with an efficiency of 26.7 % and the other with the record\u0000efficiency of 26.81 %. It is shown that the formalism developed allows further\u0000optimization of the solar cell thickness and doping level, thus increasing the\u0000SC efficiency to an even higher value.","PeriodicalId":501211,"journal":{"name":"arXiv - PHYS - Other Condensed Matter","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142181683","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Massive Dirac particles based on gapped graphene with Rosen-Morse potential in a uniform magnetic field 均匀磁场中基于具有罗森-莫尔斯势能的间隙石墨烯的大质量狄拉克粒子

arXiv - PHYS - Other Condensed Matter Pub Date : 2024-08-30 DOI: arxiv-2409.00234

A. Kalani, Alireza Amani, M. A. Ramzanpour

{"title":"Massive Dirac particles based on gapped graphene with Rosen-Morse potential in a uniform magnetic field","authors":"A. Kalani, Alireza Amani, M. A. Ramzanpour","doi":"arxiv-2409.00234","DOIUrl":"https://doi.org/arxiv-2409.00234","url":null,"abstract":"We explore the gapped graphene structure in the two-dimensional plane in the\u0000presence of the Rosen-Morse potential and an external uniform magnetic field.\u0000In order to describe the corresponding structure, we consider the propagation\u0000of electrons in graphene as relativistic fermion quasi-particles, and analyze\u0000it by the wave functions of two-component spinors with pseudo-spin symmetry\u0000using the Dirac equation. Next, to solve and analyze the Dirac equation, we\u0000obtain the eigenvalues and eigenvectors using the Legendre differential\u0000equation. After that, we obtain the bounded states of energy depending on the\u0000coefficients of Rosen-Morse and magnetic potentials in terms of quantum numbers\u0000of principal (n) and spin-orbit (k). Then, the values of the energy\u0000spectrum for the ground state and the first excited state are calculated, and\u0000the wave functions and the corresponding probabilities are plotted in terms of\u0000coordinates $r$. In what follows, we explore the band structure of gapped\u0000graphene by the modified dispersion relation and write it in terms of the\u0000two-dimensional wave vectors $K_x$ and $K_y$. Finally, the energy bands are\u0000plotted in terms of the wave vectors $K_x$ and $K_y$ with and without the\u0000magnetic term.","PeriodicalId":501211,"journal":{"name":"arXiv - PHYS - Other Condensed Matter","volume":"390 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142181834","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Radiation-induced dynamical formation of Floquet-Bloch bands in Dirac Hamiltonians 辐射诱导的狄拉克哈密顿中 Floquet-Bloch 带的动态形成

arXiv - PHYS - Other Condensed Matter Pub Date : 2024-08-30 DOI: arxiv-2409.00285

Yuriko Baba, Vanessa Junk, Wolfgang Hogger, Francisco Domínguez-Adame, Rafael A. Molina, Klaus Richter

{"title":"Radiation-induced dynamical formation of Floquet-Bloch bands in Dirac Hamiltonians","authors":"Yuriko Baba, Vanessa Junk, Wolfgang Hogger, Francisco Domínguez-Adame, Rafael A. Molina, Klaus Richter","doi":"arxiv-2409.00285","DOIUrl":"https://doi.org/arxiv-2409.00285","url":null,"abstract":"Recent experiments, combing ultrafast strong-field irradiation of surfaces\u0000with time- and angle-resolved photoemission spectroscopy, allow for monitoring\u0000the time-dependent charge carrier dynamics and the build-up of transient\u0000sidebands due to the radiation pulses. While these structures are reminiscent\u0000of Floquet-Bloch bands, standard Floquet theory is not applicable since it\u0000requires a strictly time-periodic driving field. To study the emergence and\u0000formation of such sidebands, i.e. to provide a link between common Floquet\u0000physics and dynamical mechanisms underlying short driving pulses, we consider a\u0000generalization of Floquet theory, the so-called $t-t^{prime}$ formalism. This\u0000approach naturally extents Floquet theory to driving field amplitudes with a\u0000superimposed envelope shape. Motivated by experiments we study 2D Dirac\u0000Hamiltonians subject to linearly and circularly polarised light waves with a\u0000Gaussian field envelope of a few cycles. For these Floquet-Bloch Hamiltonians\u0000we study the evolution of their Floquet-Bloch spectra, accompanied by a\u0000systematic analysis of the time-dependent (sideband) transitions. We show that\u0000sideband occupation requires circularly polarized light for linear Dirac\u0000systems such as graphene, while for Dirac models with trigonal warping,\u0000describing surface states of topological insulators such as Bi$_2$ Se$_3$, both\u0000linearly and circularly polarised pulses induce sideband excitations.","PeriodicalId":501211,"journal":{"name":"arXiv - PHYS - Other Condensed Matter","volume":"65 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142181833","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Symmetry constraints on topological invariants and irreducible band representations 拓扑不变式和不可还原带代表的对称约束

arXiv - PHYS - Other Condensed Matter Pub Date : 2024-08-29 DOI: arxiv-2408.16658

Jing Zhang

{"title":"Symmetry constraints on topological invariants and irreducible band representations","authors":"Jing Zhang","doi":"arxiv-2408.16658","DOIUrl":"https://doi.org/arxiv-2408.16658","url":null,"abstract":"EBR is considered the building block in TQC and fundamental concept in SI\u0000methods. One of the hypophysis is that a fully occupied EBR has zero\u0000Berry-Wilczek-Zee phase and those occupied corresponds to trivial topology.\u0000Associated with it are the concepts of atomic limit and equivalence between\u0000BRs. In this manuscript, an explicit link between the BWZ phase of connected\u0000bands and that of its EBR or irreducible band representation (IBR) basis is\u0000established. When gapped system occurs under the TB model, the relation between\u0000the BWZ phase of a set of connected bands and its BR basis only persist if the\u0000later are IBRs. Thus the BWZ phase can be evaluated in terms of the IBRs.\u0000Equivalent segments of path integral of BWZ connection with respect to IBRs are\u0000established as representation of the space group and selection rule for\u0000corresponding BWZ phase established where possible. The occurrence of IBRs is\u0000rooted in real space symmetry but dependent on dynamic interaction and band\u0000topology. Three gapped systems in honeycomb lattices are discussed. Two\u0000spin-less cases are shown to be topologically trivial, whereas the selection\u0000rule cannot be developed for the spin-full pz orbital as in graphene. Two\u0000necessary conditions for topologically trivial phase are established, namely\u00001.Connected bands having the same closed set of IBR basis for all k and, 2.The\u0000reduced tensor element for the path integral of BWZ connection for such basis\u0000is symmetry forbidden due to contractable close loop having zero BWZ phase.\u0000Thus the IBRs are the building block of topologically trivial phase and\u0000symmetry constraint on BWZ phase are obtained through IBRs and selection rules\u0000via Wigner-Eckart theorem. Some examples demonstrate that the basic hypothesis\u0000of SI method is false. The analysis here advocate a paradigm shift from EBR to\u0000IBR as building block of topologically trivial phase.","PeriodicalId":501211,"journal":{"name":"arXiv - PHYS - Other Condensed Matter","volume":"105 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142181835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

From irregular to regular eutectic growth in the Al-Al3Ni system: in situ observations during directional solidification Al-Al3Ni 系统中从不规则到规则的共晶生长：定向凝固过程中的现场观察

arXiv - PHYS - Other Condensed Matter Pub Date : 2024-08-26 DOI: arxiv-2408.14346

Paul Chao, Shanmukha Kiran Aramanda, Xianghui Xiao, Sabine Bottin-Rousseau, Silvère Akamatsu, Ashwin J. Shahani

{"title":"From irregular to regular eutectic growth in the Al-Al3Ni system: in situ observations during directional solidification","authors":"Paul Chao, Shanmukha Kiran Aramanda, Xianghui Xiao, Sabine Bottin-Rousseau, Silvère Akamatsu, Ashwin J. Shahani","doi":"arxiv-2408.14346","DOIUrl":"https://doi.org/arxiv-2408.14346","url":null,"abstract":"We investigate the irregular eutectic growth dynamics of the Al-Al3Ni alloy,\u0000in which one of the solid phases (Al3Ni) grows faceted from the liquid.\u0000Leveraging in situ optical microscopy and synchrotron transmission x-ray\u0000microscopy, we address the question of the degree of coupling between Al and\u0000Al3Ni at the growth front and that of the shape of the microstructures left\u0000behind in the bulk solid during directional solidification. Real-time optical\u0000observations bring evidence for a morphological transition from a\u0000eutectic-grain dependent, irregular eutectic growth at low solidification\u0000velocity V (typically 1 ${mu}ms^{-1}$), to a weakly anisotropic, regular\u0000growth at higher V (reaching 10 ${mu}ms^{-1}$). Unprecedented x-ray\u0000nano-imaging of the solid-liquid interface, and 3D characterization of the\u0000growth patterns, were made possible by a new Directional Solidification (DS)\u0000setup at Brookhaven National Laboratory's NSLS-II. At low V, the leading tips\u0000of partly faceted Al3Ni crystals are observed to grow not far ahead of the Al\u0000growth front. Correlating in situ images and postmortem 3D tomographic\u0000reconstructions reveals that the presence of faceted and non-faceted regions of\u0000Al3Ni crystals in the solid is a direct consequence of coupling and decoupling\u0000during DS, respectively. Upon increasing V , the lead distance of Al3Ni\u0000vanishes, and the shape of Al3Ni ceases to be governed by faceted growth. These\u0000observations shed light on the basic mechanisms (faceted growth, diffusive\u0000coupling, and the dynamics of trijunctions) governing the transition from\u0000faceted to rod-like growth upon increasing V in the Al3Ni system, with broad\u0000implications for a large class of irregular eutectics.","PeriodicalId":501211,"journal":{"name":"arXiv - PHYS - Other Condensed Matter","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142181836","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Non-trivial Topological Surface States Regulation of 1T-OsCoTe$_2$ Enables Selective C-C Coupling for Highly Efficient Photochemical CO$_2$ Reduction Toward C$_{2+}$ hydrocarbons 1T-OsCoTe$_2$ 的非微妙拓扑表面状态调控实现了选择性 C-C 耦合，可高效光化学还原 CO$_2$ 以生成 C$_{2+}$ 碳氢化合物

arXiv - PHYS - Other Condensed Matter Pub Date : 2024-08-21 DOI: arxiv-2408.11369

Kangwang Wang, Mingjie Wu, Peifeng Yu, Hector F. Garces, Ying Liang, Longfu Li, Lingyong Zeng, Kuan Li, Chao Zhang, Kai Yan, Huixia Luo

{"title":"Non-trivial Topological Surface States Regulation of 1T-OsCoTe$_2$ Enables Selective C-C Coupling for Highly Efficient Photochemical CO$_2$ Reduction Toward C$_{2+}$ hydrocarbons","authors":"Kangwang Wang, Mingjie Wu, Peifeng Yu, Hector F. Garces, Ying Liang, Longfu Li, Lingyong Zeng, Kuan Li, Chao Zhang, Kai Yan, Huixia Luo","doi":"arxiv-2408.11369","DOIUrl":"https://doi.org/arxiv-2408.11369","url":null,"abstract":"Despite ongoing research, the rational design of nontrivial topological\u0000semimetal surface states for the selective photocatalytic CO$_2$ conversion\u0000into valuable products remains full of challenges. Herein, we present the\u0000synthesis of 1T-OsCoTe$_2$ for the photoreduction upgrading of CO$_2$ to\u0000tricarbon alkane C$_3$H$_8$,by the integration of experimental work and theory\u0000calculation. Experimental studies suggested a high electron based selectivity\u0000of 71.2% for C$_3$H$_8$ and an internal quantum efficiency of 54.6% at 380 nm.\u0000In-situ X-ray photoelectron spectroscopy and X-ray absorption fine structure\u0000spectroscopy demonstrated that Co and Os atoms coordinated with Te atoms enable\u0000an efficient Os-Te-Co electron transfer to activate the generation of\u0000*CH$_3$,*CHOCO and *CH$_2$OCOCO. Density functional theory calculations further\u0000confirmed Os-Te-Co electron bridging on the improved CO$_2$ conversion\u0000kinetics. To our knowledge, this is the first report suggesting the role of Os\u0000atoms in accelerating the photocatalytic CO$_2$ conversion activity of the\u0000topological semimetal 1T-OsCoTe$_2$.","PeriodicalId":501211,"journal":{"name":"arXiv - PHYS - Other Condensed Matter","volume":"32 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142181837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Revealing the nontrivial topological surface states of catalysts for effective photochemical carbon dioxide conversion 揭示催化剂的非微观拓扑表面态，实现二氧化碳的有效光化学转化

arXiv - PHYS - Other Condensed Matter Pub Date : 2024-08-21 DOI: arxiv-2408.11373

Kangwang Wang, Longfu Li, Peifeng Yu, Nannan Tang, Lingyong Zeng, Kuan Li, Chao Zhang, Rui Chen, Zaichen Xiang, Huichao Wang, Yongqing Cai, Kai Yan, Huixia Luo

{"title":"Revealing the nontrivial topological surface states of catalysts for effective photochemical carbon dioxide conversion","authors":"Kangwang Wang, Longfu Li, Peifeng Yu, Nannan Tang, Lingyong Zeng, Kuan Li, Chao Zhang, Rui Chen, Zaichen Xiang, Huichao Wang, Yongqing Cai, Kai Yan, Huixia Luo","doi":"arxiv-2408.11373","DOIUrl":"https://doi.org/arxiv-2408.11373","url":null,"abstract":"Topological semimetals with protected surface states mark a new paradigm of\u0000research beyond the early landmarks of band-structure engineering, allowing\u0000fabrication of efficient catalyst to harness the rich metallic surface states\u0000to activate specific chemical processes. Herein, we demonstrate a facile\u0000solid-phase method for in-situ doping of Ir at the Os sites in the Os3Sn7, an\u0000alloy with topological states, which significantly improves the photocatalytic\u0000performance for the reduction of CO2 to CO and CH4. Experimental evidence\u0000combined with theoretical calculations reveal that the nontrivial topological\u0000surface states greatly accelerate charge-separation/electron-enrichment and\u0000adsorption/activation of CO2 molecules, rendering highly efficient reaction\u0000channels to stimulate the formation of *COOH and *CO, as well CHO*. This work\u0000shows the promise of achieving high photocatalytic performances with\u0000synthesizing topological catalysts and provides hints on the design of novel\u0000topological catalysts with superior photoactivity towards the CO2 reduction\u0000reaction.","PeriodicalId":501211,"journal":{"name":"arXiv - PHYS - Other Condensed Matter","volume":"22 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142181838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Phonon-Induced Exchange Gate Infidelities in Semiconducting Si-SiGe Spin Qubits 半导体硅-硅-锗自旋 Qubits 中的声子诱导交换栅不忠实现象

arXiv - PHYS - Other Condensed Matter Pub Date : 2024-08-05 DOI: arxiv-2408.02742

Matthew Brooks, Rex Lundgren, Charles Tahan

{"title":"Phonon-Induced Exchange Gate Infidelities in Semiconducting Si-SiGe Spin Qubits","authors":"Matthew Brooks, Rex Lundgren, Charles Tahan","doi":"arxiv-2408.02742","DOIUrl":"https://doi.org/arxiv-2408.02742","url":null,"abstract":"Spin-spin exchange interactions between semiconductor spin qubits allow for\u0000fast single and two-qubit gates. During exchange, coupling of the qubits to a\u0000surrounding phonon bath may cause errors in the resulting gate. Here, the\u0000fidelities of exchange operations with semiconductor double quantum dot spin\u0000qubits in a Si-SiGe heterostructure coupled to a finite temperature phonon bath\u0000are considered. By employing a master equation approach, the isolated effect of\u0000each spin-phonon coupling term may be resolved, as well as leakage errors of\u0000encoded qubit operations. As the temperature is increased, a crossover is\u0000observed from where the primary source of error is due to a phonon induced\u0000perturbation of the two electron spin states, to one where the phonon induced\u0000coupling to an excited orbital state becomes the dominant error. Additionally,\u0000it is shown that a simple trade-off in pulse shape and length can improve\u0000robustness to spin-phonon induced errors during gate operations by up to an\u0000order of magnitude. Our results suggest that for elevated temperatures within\u0000200-300 mK, exchange gate operations are not currently limited by bulk phonons.\u0000This is consistent with recent experiments.","PeriodicalId":501211,"journal":{"name":"arXiv - PHYS - Other Condensed Matter","volume":"16 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141935113","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Atomistic simulations of out-of-equilibrium quantum nuclear dynamics 非平衡量子核动力学的原子模拟

arXiv - PHYS - Other Condensed Matter Pub Date : 2024-08-01 DOI: arxiv-2408.00902

Francesco Libbi, Anders Johansson, Lorenzo Monacelli, Boris Kozinsky

{"title":"Atomistic simulations of out-of-equilibrium quantum nuclear dynamics","authors":"Francesco Libbi, Anders Johansson, Lorenzo Monacelli, Boris Kozinsky","doi":"arxiv-2408.00902","DOIUrl":"https://doi.org/arxiv-2408.00902","url":null,"abstract":"The rapid advancements in ultrafast laser technology have paved the way for\u0000pumping and probing the out-of-equilibrium dynamics of nuclei in crystals.\u0000However, interpreting these experiments is extremely challenging due to the\u0000complex nonlinear responses in systems where lattice excitations interact,\u0000particularly in crystals composed of light atoms or at low temperatures where\u0000the quantum nature of ions becomes significant. In this work, we address the\u0000nonequilibrium quantum ionic dynamics from first principles. Our approach is\u0000general and can be applied to simulate any crystal, in combination with a\u0000first-principles treatment of electrons or external machine-learning\u0000potentials. It is implemented by leveraging the nonequilibrium time-dependent\u0000self-consistent harmonic approximation (TD-SCHA), with a stable,\u0000energy-conserving, correlated stochastic integration scheme that achieves an\u0000accuracy of $mathcal{O}(dt^3)$. We benchmark the method with both a simple\u0000one-dimensional model to test its accuracy and a realistic 40-atom cell of\u0000SrTiO3 under THz laser pump, paving the way for simulations of ultrafast\u0000THz-Xray pump-probe spectroscopy like those performed in synchrotron\u0000facilities.","PeriodicalId":501211,"journal":{"name":"arXiv - PHYS - Other Condensed Matter","volume":"20 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141935115","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0