{"title":"AB-G0W0:基于辅助玻色子扩展的无需频率积分的实用 G0W0 方法","authors":"Johannes Tölle, Garnet Kin-Lic Chan","doi":"10.1063/5.0195934","DOIUrl":null,"url":null,"abstract":"Common G0W0 implementations rely on numerical or analytical frequency integration to determine the G0W0 self-energy, which results in a variety of practical complications. Recently, we have demonstrated an exact connection between the G0W0 approximation and equation-of-motion quantum chemistry approaches [J. Tölle and G. Kin-Lic Chan, J. Chem. Phys. 158, 124123 (2023)]. Based on this connection, we propose a new method to determine G0W0 quasiparticle energies, which completely avoids frequency integration and its associated problems. To achieve this, we make use of an auxiliary boson (AB) expansion. We name the new approach AB-G0W0 and demonstrate its practical applicability in a range of molecular problems.","PeriodicalId":501648,"journal":{"name":"The Journal of Chemical Physics","volume":"1 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"AB-G0W0: A practical G0W0 method without frequency integration based on an auxiliary boson expansion\",\"authors\":\"Johannes Tölle, Garnet Kin-Lic Chan\",\"doi\":\"10.1063/5.0195934\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Common G0W0 implementations rely on numerical or analytical frequency integration to determine the G0W0 self-energy, which results in a variety of practical complications. Recently, we have demonstrated an exact connection between the G0W0 approximation and equation-of-motion quantum chemistry approaches [J. Tölle and G. Kin-Lic Chan, J. Chem. Phys. 158, 124123 (2023)]. Based on this connection, we propose a new method to determine G0W0 quasiparticle energies, which completely avoids frequency integration and its associated problems. To achieve this, we make use of an auxiliary boson (AB) expansion. We name the new approach AB-G0W0 and demonstrate its practical applicability in a range of molecular problems.\",\"PeriodicalId\":501648,\"journal\":{\"name\":\"The Journal of Chemical Physics\",\"volume\":\"1 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-04-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Journal of Chemical Physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1063/5.0195934\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Chemical Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1063/5.0195934","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
常见的 G0W0 实现依赖于数值或分析频率积分来确定 G0W0 自能,这导致了各种实际的复杂问题。最近,我们证明了 G0W0 近似与运动方程量子化学方法之间的精确联系[J. Tölle and G. Kin-Lic Chan, J. Chem. Phys. 158, 124123 (2023)]。基于这种联系,我们提出了一种确定 G0W0 准粒子能量的新方法,它完全避免了频率积分及其相关问题。为此,我们利用了辅助玻色子(AB)展开。我们将新方法命名为 AB-G0W0,并展示了它在一系列分子问题中的实际应用性。
AB-G0W0: A practical G0W0 method without frequency integration based on an auxiliary boson expansion
Common G0W0 implementations rely on numerical or analytical frequency integration to determine the G0W0 self-energy, which results in a variety of practical complications. Recently, we have demonstrated an exact connection between the G0W0 approximation and equation-of-motion quantum chemistry approaches [J. Tölle and G. Kin-Lic Chan, J. Chem. Phys. 158, 124123 (2023)]. Based on this connection, we propose a new method to determine G0W0 quasiparticle energies, which completely avoids frequency integration and its associated problems. To achieve this, we make use of an auxiliary boson (AB) expansion. We name the new approach AB-G0W0 and demonstrate its practical applicability in a range of molecular problems.