Research paperComputational DFTTheoreticalQuantum Computation of the Electronic Structure of Some Prototype SolidsNaman Khandelwal, Nidhi Verma, Pooja Jamdagni, Ashok Kumar2025·10.1038/s41598-025-27675-6·arXiv:2509.01648AbstractOver the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation (VQD) have been used to study molecular systems. However, there is growing interest in adapting and applying these methods to periodic solid-state materials. In this work, we have integrated first-principles density functional theory with VQE and VQD algorithms and utilizing the Wannier Tight-Binding Hamiltonian (WTBH) method to predict the electronic characteristics of solids. We demonstrate that VQE and VQD algorithms can be used to accurately predict electronic characteristics in a variety of multi-component prototype solid-state materials such as Silicon, Gold, Boron Nitride, and Graphene.Read more
Periodic silicon prototype solid used for DFT-derived Wannier tight-binding Hamiltonian and quantum algorithm testing.1 characterization1 figureSimulated Supercell DftSiStudied MaterialExpand
Periodic gold prototype solid used for DFT-derived Wannier tight-binding Hamiltonian and quantum algorithm testing.1 characterization1 figureSimulated Supercell DftAuStudied MaterialExpand
Periodic boron nitride prototype solid used for DFT-derived Wannier tight-binding Hamiltonian and quantum algorithm testing.1 characterization1 figureSimulated Supercell DftBNStudied MaterialExpand
Periodic graphene prototype solid used for DFT-derived Wannier tight-binding Hamiltonian and quantum algorithm testing.1 characterization1 figureSimulated Supercell DftCStudied MaterialExpand
Research paperComputational DFTTheoreticalQuantum Computation of the Electronic Structure of Some Prototype SolidsNaman Khandelwal, Nidhi Verma, Pooja Jamdagni, Ashok Kumar2025·10.1038/s41598-025-27675-6·arXiv:2509.01648AbstractOver the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation (VQD) have been used to study molecular systems. However, there is growing interest in adapting and applying these methods to periodic solid-state materials. In this work, we have integrated first-principles density functional theory with VQE and VQD algorithms and utilizing the Wannier Tight-Binding Hamiltonian (WTBH) method to predict the electronic characteristics of solids. We demonstrate that VQE and VQD algorithms can be used to accurately predict electronic characteristics in a variety of multi-component prototype solid-state materials such as Silicon, Gold, Boron Nitride, and Graphene.Read more
Periodic silicon prototype solid used for DFT-derived Wannier tight-binding Hamiltonian and quantum algorithm testing.1 characterization1 figureSimulated Supercell DftSiStudied MaterialExpand
Periodic gold prototype solid used for DFT-derived Wannier tight-binding Hamiltonian and quantum algorithm testing.1 characterization1 figureSimulated Supercell DftAuStudied MaterialExpand
Periodic boron nitride prototype solid used for DFT-derived Wannier tight-binding Hamiltonian and quantum algorithm testing.1 characterization1 figureSimulated Supercell DftBNStudied MaterialExpand
Periodic graphene prototype solid used for DFT-derived Wannier tight-binding Hamiltonian and quantum algorithm testing.1 characterization1 figureSimulated Supercell DftCStudied MaterialExpand
Research paperComputational DFTTheoreticalQuantum Computation of the Electronic Structure of Some Prototype SolidsNaman Khandelwal, Nidhi Verma, Pooja Jamdagni, Ashok Kumar2025·10.1038/s41598-025-27675-6·arXiv:2509.01648AbstractOver the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation (VQD) have been used to study molecular systems. However, there is growing interest in adapting and applying these methods to periodic solid-state materials. In this work, we have integrated first-principles density functional theory with VQE and VQD algorithms and utilizing the Wannier Tight-Binding Hamiltonian (WTBH) method to predict the electronic characteristics of solids. We demonstrate that VQE and VQD algorithms can be used to accurately predict electronic characteristics in a variety of multi-component prototype solid-state materials such as Silicon, Gold, Boron Nitride, and Graphene.Read more
Periodic silicon prototype solid used for DFT-derived Wannier tight-binding Hamiltonian and quantum algorithm testing.1 characterization1 figureSimulated Supercell DftSiStudied MaterialExpand
Periodic gold prototype solid used for DFT-derived Wannier tight-binding Hamiltonian and quantum algorithm testing.1 characterization1 figureSimulated Supercell DftAuStudied MaterialExpand
Periodic boron nitride prototype solid used for DFT-derived Wannier tight-binding Hamiltonian and quantum algorithm testing.1 characterization1 figureSimulated Supercell DftBNStudied MaterialExpand
Periodic graphene prototype solid used for DFT-derived Wannier tight-binding Hamiltonian and quantum algorithm testing.1 characterization1 figureSimulated Supercell DftCStudied MaterialExpand
Research paperComputational DFTTheoreticalQuantum Computation of the Electronic Structure of Some Prototype SolidsNaman Khandelwal, Nidhi Verma, Pooja Jamdagni, Ashok Kumar2025·10.1038/s41598-025-27675-6·arXiv:2509.01648AbstractOver the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation (VQD) have been used to study molecular systems. However, there is growing interest in adapting and applying these methods to periodic solid-state materials. In this work, we have integrated first-principles density functional theory with VQE and VQD algorithms and utilizing the Wannier Tight-Binding Hamiltonian (WTBH) method to predict the electronic characteristics of solids. We demonstrate that VQE and VQD algorithms can be used to accurately predict electronic characteristics in a variety of multi-component prototype solid-state materials such as Silicon, Gold, Boron Nitride, and Graphene.Read more
Periodic silicon prototype solid used for DFT-derived Wannier tight-binding Hamiltonian and quantum algorithm testing.1 characterization1 figureSimulated Supercell DftSiStudied MaterialExpand
Periodic gold prototype solid used for DFT-derived Wannier tight-binding Hamiltonian and quantum algorithm testing.1 characterization1 figureSimulated Supercell DftAuStudied MaterialExpand
Periodic boron nitride prototype solid used for DFT-derived Wannier tight-binding Hamiltonian and quantum algorithm testing.1 characterization1 figureSimulated Supercell DftBNStudied MaterialExpand
Periodic graphene prototype solid used for DFT-derived Wannier tight-binding Hamiltonian and quantum algorithm testing.1 characterization1 figureSimulated Supercell DftCStudied MaterialExpand
