Quantum Chemistry in the Age of Quantum Computing

被引:903
作者
Cao, Yudong [1 ,2 ]
Romero, Jonathan [1 ,2 ]
Olson, Jonathan P. [1 ,2 ,3 ]
Degroote, Matthias [1 ,4 ]
Johnson, Peter D. [1 ,2 ]
Kieferova, Maria [2 ,5 ,6 ,7 ]
Kivlichan, Ian D. [1 ,8 ]
Menke, Tim [8 ,9 ,10 ]
Peropadre, Borja [2 ]
Sawaya, Nicolas P. D. [11 ]
Sim, Sukin [1 ,2 ]
Veis, Libor [12 ]
Aspuru-Guzik, Alan [1 ,2 ,3 ,4 ,13 ,14 ]
机构
[1] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA
[2] Zapata Comp Inc, Cambridge, MA 02139 USA
[3] Univ Toronto, Dept Chem, Toronto, ON M5G 1Z8, Canada
[4] Univ Toronto, Dept Comp Sci, Toronto, ON M5G 1Z8, Canada
[5] Macquarie Univ, Dept Phys & Astron, Sydney, NSW 2109, Australia
[6] Univ Waterloo, Inst Quantum Comp, Waterloo, ON N2L 3G1, Canada
[7] Univ Waterloo, Dept Phys & Astron, Waterloo, ON N2L 3G1, Canada
[8] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA
[9] MIT, Elect Res Lab, Cambridge, MA 02139 USA
[10] MIT, Dept Phys, Cambridge, MA 02139 USA
[11] Intel Corp, Intel Labs, Santa Clara, CA 95054 USA
[12] Acad Sci Czech Republ Vvi, J Heyrovsky Inst Phys Chem, Dolejskova 3, CR-18223 Prague 8, Czech Republic
[13] Canadian Inst Adv Res, Toronto, ON M5G 1Z8, Canada
[14] Vector Inst Artificial Intelligence, Toronto, ON M5S 1M1, Canada
关键词
MATRIX RENORMALIZATION-GROUP; MULTIREFERENCE PERTURBATION-THEORY; COUPLED-CLUSTER THEORY; AB-INITIO CALCULATIONS; GAUSSIAN-BASIS SETS; COMPUTATIONAL-COMPLEXITY; MOLECULAR-DYNAMICS; BORN-OPPENHEIMER; WAVE-FUNCTIONS; MONTE-CARLO;
D O I
10.1021/acs.chemrev.8b00803
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced, the complexity of quantum mechanics remains hard to appease. The advent of quantum computation brings new pathways to navigate this challenging and complex landscape. By manipulating quantum states of matter and taking advantage of their unique features such as superposition and entanglement, quantum computers promise to efficiently deliver accurate results for many important problems in quantum chemistry, such as the electronic structure of molecules. In the past two decades, significant advances have been made in developing algorithms and physical hardware for quantum computing, heralding a revolution in simulation of quantum systems. This Review provides an overview of the algorithms and results that are relevant for quantum chemistry. The intended audience is both quantum chemists who seek to learn more about quantum computing and quantum computing researchers who would like to explore applications in quantum chemistry.
引用
收藏
页码:10856 / 10915
页数:60
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