Quantum algorithm for obtaining the energy spectrum of molecular systems
Literature Information
Hefeng Wang, Sabre Kais, Alán Aspuru-Guzik, Mark R. Hoffmann
Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schrödinger equation to obtain molecular energies has been demonstrated to scale polynomially with system size on a quantum computer, in contrast to the well-known result of exponential scaling on a classical computer. In this paper, we present a quantum algorithm to obtain the energy spectrum of molecular systems based on the multiconfigurational self-consistent field (MCSCF) wave function. By using a MCSCF wave function as the initial guess, the excited states are accessible. Entire potential energy surfaces of molecules can be studied more efficiently than if the simpler Hartree–Fock guess was employed. We show that a small increase of the MCSCF space can dramatically increase the success probability of the quantum algorithm, even in regions of the potential energy surface that are far from the equilibrium geometry. For the treatment of larger systems, a multi-reference configuration interaction approach is suggested. We demonstrate that such an algorithm can be used to obtain the energy spectrum of the water molecule.
Recommended Journals

Current Opinion in Solid State & Materials Science

Russian Journal of General Chemistry

Russian Journal of Applied Chemistry

Crystallography Reports

Journal of Saudi Chemical Society

Nature Medicine

Russian Journal of Coordination Chemistry

Russian Journal of Organic Chemistry

Organic Process Research & Development

Journal of Natural Medicines
Related Literature
Strain-driven phase transition and spin polarization of Re-doped transition-metal dichalcogenides
Rui-Ning Wang, Chen-Dong Jin, Hu Zhang, Ru-Qian Lian, Xing-Qiang Shi, Jiang-Long Wang
DOI: 10.1039/D1CP00640A
Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals
Elliot Rossomme
DOI: 10.1039/D0CP03821K
Interface engineering of a hierarchical ZnxCd1−xS architecture with favorable kinetics for high-performance solar water splitting
Miaomiao Zhang, Xianqiang Chu, Hui Zhang, Fangzhi Huang, Pianpian Liu, Shikuo Li
DOI: 10.1039/D0CP06489K
Reversed selectivity of photocatalytic CO2 reduction over metallic Pt and Pt(ii) oxide cocatalysts
Junyi Wang, Youzi Li, Jiangting Zhao, Zhuo Xiong, Junying Zhang, Yongchun Zhao
DOI: 10.1039/D1CP00407G
Pulse sequence and sample formulation optimization for dipolar order mediated 1H→13C cross-polarization
Stuart J. Elliott, Olivier Cala, Quentin Stern, Dmitry Eshchenko, Roberto Melzi, James G. Kempf, Sami Jannin
DOI: 10.1039/D1CP00429H
Revealing the electronic structure, heterojunction band offset and alignment of Cu2ZnGeSe4: a combined experimental and computational study towards photovoltaic applications
Sachin R. Rondiya, Yogesh A. Jadhav, Russell W. Cross, Hirendra N. Ghosh, Thomas E. Davies, Sandesh R. Jadkar, Nelson Y. Dzade
DOI: 10.1039/D0CP06143C
Retraction: Polycaprolactone composites with TiO2 for potential nanobiomaterials: tunable properties using different phases
DOI: 10.1039/D1CP90056K
Negative linear compressibility in nanoporous metal–organic frameworks rationalized by the empty channel structural mechanism
DOI: 10.1039/D1CP00214G
The role of the three body photodissociation channel of water in the evolution of dioxygen in astrophysical applications
Suming An, Kaijun Yuan, Rex T. Skodje
DOI: 10.1039/D1CP00565K
Dynamical theory for the battery's electromotive force
Robert Alicki, David Gelbwaser-Klimovsky, Elizabeth von Hauff
DOI: 10.1039/D1CP00196E
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.




