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The Express Route to Ab Initio Materials Simulation: An Adaptable, High-Throughput Workflow Framework
The Express Route to Ab Initio Materials Simulation: An Adaptable, High-Throughput Workflow Framework
상세정보
- 자료유형
- 학위논문 서양
- 최종처리일시
- 20250211151424
- ISBN
- 9798382613543
- DDC
- 530
- 저자명
- Zhang, Qi.
- 서명/저자
- The Express Route to Ab Initio Materials Simulation: An Adaptable, High-Throughput Workflow Framework
- 발행사항
- [Sl] : Columbia University, 2024
- 발행사항
- Ann Arbor : ProQuest Dissertations & Theses, 2024
- 형태사항
- 146 p
- 주기사항
- Source: Dissertations Abstracts International, Volume: 85-11, Section: B.
- 주기사항
- Advisor: Wentzcovitch, Renata M.
- 학위논문주기
- Thesis (Ph.D.)--Columbia University, 2024.
- 초록/해제
- 요약Investigating the solid-state properties of the Earth's core and mantle presents a formidable challenge due to the extreme conditions that prevail in these areas. Although we can achieve high pressures using a variety of static and dynamic compression techniques, it is still unfeasible to comprehensively sample the entire pressure-temperature (\uD835\uDC43-\uD835\uDC47) domain for materials. Therefore, computational methodologies have evolved as a crucial instrument for examining material properties under increased pressures and temperatures. These techniques have demonstrated their efficacy in navigating the phase space, thereby contributing significantly to the understanding of the intrinsic behavior of materials within the Earth's interior.In this work, we present express , a comprehensive suite of simulation tools designed for conducting ab initio calculations within the realm of the physical sciences. These tools are specifically engineered to streamline the associated data processing tasks, and they leverage the capabilities of the Julia programming language. At the core of this toolset lies a versatile, high-throughput, and user-friendly workflow framework. This framework is capable of automating a wide range of ab initio calculations. By addressing the limitations encountered with existing libraries, express simplifies intricate workflows, offers a software-agnostic interface, and ensures modularity-all of which are pivotal features within this domain. In addition to the workflow, we have developed a diverse set of software packages tailored to tackle the challenges inherent in data manipulation for ab initio calculations. These packages encompass a wide spectrum of functionalities, including crystal symmetry search, conversion of units and reference frames, data visualization, parsing and generation of files, estimation of computing resources, and database storage, among other capabilities.We proceed to showcase the effectiveness of express across a diverse spectrum of mineral materials. For each substance, we conducted calculations of their thermodynamic properties using the quasi-harmonic approximation (QHA). This method was executed with the assistance of a Python package called q h a , which we developed specifically for multi-configuration quasi-harmonic approximation computations [5]. In pursuit of our objective, we employ three distinct sets of exchange-correlation functionals: the local-density approximation (LDA), the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), and the PBE functional revised for solids (PBEsol). Subsequently, we compared these results with other calculations and experimental data, thereby elucidating the varying suitability of these functionals. Notably, the LDA functional, when integrated with thermal effects, exhibited exceptional overall performance. This observation implies that numerous studies that favored GGA functionals but solely relied on static DFT outcomes may have inadvertently incorporated erroneous material characteristics into their research.
- 일반주제명
- Physics
- 일반주제명
- Computational physics
- 일반주제명
- Materials science
- 일반주제명
- Thermodynamics
- 키워드
- High pressure
- 키워드
- High temperature
- 키워드
- Mineral physics
- 기타저자
- Columbia University Materials Science and Engineering
- 기본자료저록
- Dissertations Abstracts International. 85-11B.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
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■00520250211151424
■006m o d
■007cr#unu||||||||
■020 ▼a9798382613543
■035 ▼a(MiAaPQ)AAI31294574
■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a530
■1001 ▼aZhang, Qi.
■24510▼aThe Express Route to Ab Initio Materials Simulation: An Adaptable, High-Throughput Workflow Framework
■260 ▼a[Sl]▼bColumbia University▼c2024
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2024
■300 ▼a146 p
■500 ▼aSource: Dissertations Abstracts International, Volume: 85-11, Section: B.
■500 ▼aAdvisor: Wentzcovitch, Renata M.
■5021 ▼aThesis (Ph.D.)--Columbia University, 2024.
■520 ▼aInvestigating the solid-state properties of the Earth's core and mantle presents a formidable challenge due to the extreme conditions that prevail in these areas. Although we can achieve high pressures using a variety of static and dynamic compression techniques, it is still unfeasible to comprehensively sample the entire pressure-temperature (\uD835\uDC43-\uD835\uDC47) domain for materials. Therefore, computational methodologies have evolved as a crucial instrument for examining material properties under increased pressures and temperatures. These techniques have demonstrated their efficacy in navigating the phase space, thereby contributing significantly to the understanding of the intrinsic behavior of materials within the Earth's interior.In this work, we present express , a comprehensive suite of simulation tools designed for conducting ab initio calculations within the realm of the physical sciences. These tools are specifically engineered to streamline the associated data processing tasks, and they leverage the capabilities of the Julia programming language. At the core of this toolset lies a versatile, high-throughput, and user-friendly workflow framework. This framework is capable of automating a wide range of ab initio calculations. By addressing the limitations encountered with existing libraries, express simplifies intricate workflows, offers a software-agnostic interface, and ensures modularity-all of which are pivotal features within this domain. In addition to the workflow, we have developed a diverse set of software packages tailored to tackle the challenges inherent in data manipulation for ab initio calculations. These packages encompass a wide spectrum of functionalities, including crystal symmetry search, conversion of units and reference frames, data visualization, parsing and generation of files, estimation of computing resources, and database storage, among other capabilities.We proceed to showcase the effectiveness of express across a diverse spectrum of mineral materials. For each substance, we conducted calculations of their thermodynamic properties using the quasi-harmonic approximation (QHA). This method was executed with the assistance of a Python package called q h a , which we developed specifically for multi-configuration quasi-harmonic approximation computations [5]. In pursuit of our objective, we employ three distinct sets of exchange-correlation functionals: the local-density approximation (LDA), the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), and the PBE functional revised for solids (PBEsol). Subsequently, we compared these results with other calculations and experimental data, thereby elucidating the varying suitability of these functionals. Notably, the LDA functional, when integrated with thermal effects, exhibited exceptional overall performance. This observation implies that numerous studies that favored GGA functionals but solely relied on static DFT outcomes may have inadvertently incorporated erroneous material characteristics into their research.
■590 ▼aSchool code: 0054.
■650 4▼aPhysics
■650 4▼aComputational physics
■650 4▼aMaterials science
■650 4▼aThermodynamics
■653 ▼aAb initio calculations
■653 ▼aHigh performance computing
■653 ▼aHigh pressure
■653 ▼aHigh temperature
■653 ▼aMineral physics
■653 ▼aWorkflow framework
■690 ▼a0794
■690 ▼a0605
■690 ▼a0216
■690 ▼a0348
■71020▼aColumbia University▼bMaterials Science and Engineering.
■7730 ▼tDissertations Abstracts International▼g85-11B.
■790 ▼a0054
■791 ▼aPh.D.
■792 ▼a2024
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17161640▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
