scholarly journals mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

2021 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Crucial Role ◽  
Electronic Wavefunction ◽  
Wavefunction Analysis

Analysis of electronic wavefunction generated by quantum chemistry codes has crucial role in exploring nature of electronic structure and providing valuable information of chemical interest. A file containing wavefunction information is inevitably needed as a communicator between wavefunction analysis codes and quantum chemistry programs. There have been many available formats designed for recording wavefunction, such as .fch, .molden, .wfn, .wfx and so on, however they all have different flaws and thus bringing evident inconvenience for development of new wavefunction analysis codes. To overcome this problem, in this article we define a new format "mwfn" (acronym of "Multiwfn wavefunction file") for electronic wavefunction storage and exchange purposes. This format is strict, concise, extensible, and able to provide all kinds of information for common wavefunction analyses. Since the "mwfn" format fully eliminates all shortcomings of existing formats, we expect it will become a standard for recording wavefunction in the field of wavefunction analysis and quantum chemistry.

scholarly journals mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

2020 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Crucial Role ◽  
Electronic Wavefunction ◽  
Wavefunction Analysis

Analysis of electronic wavefunction generated by quantum chemistry codes has crucial role in exploring nature of electronic structure and providing valuable information of chemical interest. A file containing wavefunction information is inevitably needed as a communicator between wavefunction analysis codes and quantum chemistry programs. There have been many available formats designed for recording wavefunction, such as .fch, .molden, .wfn, .wfx and so on, however they all have different flaws and thus bringing evident inconvenience for development of new wavefunction analysis codes. To overcome this problem, in this article we define a new format "mwfn" (acronym of "Multiwfn wavefunction file") for electronic wavefunction storage and exchange purposes. This format is strict, concise, extensible, and able to provide all kinds of information for common wavefunction analyses. Since the "mwfn" format fully eliminates all shortcomings of existing formats, we expect it will become a standard for recording wavefunction in the field of wavefunction analysis and quantum chemistry.<br>

scholarly journals mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

2021 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Crucial Role ◽  
Electronic Wavefunction ◽  
Wavefunction Analysis

Analysis of electronic wavefunction generated by quantum chemistry codes has crucial role in exploring nature of electronic structure and providing valuable information of chemical interest. A file containing wavefunction information is inevitably needed as a communicator between wavefunction analysis codes and quantum chemistry programs. There have been many available formats designed for recording wavefunction, such as .fch, .molden, .wfn, .wfx and so on, however they all have different flaws and thus bringing evident inconvenience for development of new wavefunction analysis codes. To overcome this problem, in this article we define a new format "mwfn" (acronym of "Multiwfn wavefunction file") for electronic wavefunction storage and exchange purposes. This format is strict, concise, extensible, and able to provide all kinds of information for common wavefunction analyses. Since the "mwfn" format fully eliminates all shortcomings of existing formats, we expect it will become a standard for recording wavefunction in the field of wavefunction analysis and quantum chemistry.<br>

Mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

2020 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Crucial Role ◽  
Electronic Wavefunction ◽  
Wavefunction Analysis

Analysis of electronic wavefunction generated by quantum chemistry codes has crucial role in exploring nature of electronic structure and providing valuable information of chemical interest. A file containing wavefunction information is inevitably needed as a communicator between wavefunction analysis codes and quantum chemistry programs. There have been many available formats designed for recording wavefunction, such as .fch, .molden, .wfn, .wfx and so on, however they all have different flaws and thus bringing evident inconvenience for development of new wavefunction analysis codes. To overcome this problem, in this article we define a new format "mwfn" (acronym of "Multiwfn wavefunction file") for electronic wavefunction storage and exchange purposes. This format is strict, concise, extensible, and able to provide all kinds of information for common wavefunction analyses. Since the "mwfn" format fully eliminates all shortcomings of existing formats, we expect it will become a standard for recording wavefunction in the field of wavefunction analysis and quantum chemistry.<br>

scholarly journals mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

2020 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Crucial Role ◽  
Electronic Wavefunction ◽  
Wavefunction Analysis

Analysis of electronic wavefunction generated by quantum chemistry codes has crucial role in exploring nature of electronic structure and providing valuable information of chemical interest. A file containing wavefunction information is inevitably needed as a communicator between wavefunction analysis codes and quantum chemistry programs. There have been many available formats designed for recording wavefunction, such as .fch, .molden, .wfn, .wfx and so on, however they all have different flaws and thus bringing evident inconvenience for development of new wavefunction analysis codes. To overcome this problem, in this article we define a new format "mwfn" (acronym of "Multiwfn wavefunction file") for electronic wavefunction storage and exchange purposes. This format is strict, concise, extensible, and able to provide all kinds of information for common wavefunction analyses. Since the "mwfn" format fully eliminates all shortcomings of existing formats, we expect it will become a standard for recording wavefunction in the field of wavefunction analysis and quantum chemistry.<br>

scholarly journals mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

2020 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Crucial Role ◽  
Electronic Wavefunction ◽  
Wavefunction Analysis

Analysis of electronic wavefunction generated by quantum chemistry codes has crucial role in exploring nature of electronic structure and providing valuable information of chemical interest. A file containing wavefunction information is inevitably needed as a communicator between wavefunction analysis codes and quantum chemistry programs. There have been many available formats designed for recording wavefunction, such as .fch, .molden, .wfn, .wfx and so on, however they all have different flaws and thus bringing evident inconvenience for development of new wavefunction analysis codes. To overcome this problem, in this article we define a new format "mwfn" (acronym of "Multiwfn wavefunction file") for electronic wavefunction storage and exchange purposes. This format is strict, concise, extensible, and able to provide all kinds of information for common wavefunction analyses. Since the "mwfn" format fully eliminates all shortcomings of existing formats, we expect it will become a standard for recording wavefunction in the field of wavefunction analysis and quantum chemistry.<br>

scholarly journals Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase

2017 ◽  
Vol 8 (9) ◽  
pp. 6141-6148 ◽  
Author(s):  
Reece Beekmeyer ◽  
Michael A. Parkes ◽  
Luke Ridgwell ◽  
Jamie W. Riley ◽  
Jiawen Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Structure And Dynamics ◽  
Quantum Chemistry Calculations ◽  
Anion Photoelectron Spectroscopy ◽  
Rotary Motor

Anion photoelectron spectroscopy and quantum chemistry calculations are employed to probe the electronic structure and dynamics of a unidirectional molecular rotary motor anion in the gas-phase.

Investigating the electronic structure and bonding in uranyl compounds by combining NEXAFS spectroscopy and quantum chemistry

2010 ◽  
Vol 12 (42) ◽  
pp. 14253 ◽  
Author(s):  
Clara Fillaux ◽  
Dominique Guillaumont ◽  
Jean-Claude Berthet ◽  
Roy Copping ◽  
David K. Shuh ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Uranyl Compounds ◽  
Nexafs Spectroscopy ◽  
Structure And Bonding

scholarly journals Quantum simulation of chemistry with sublinear scaling in basis size

2019 ◽  
Vol 5 (1) ◽  
Author(s):  
Ryan Babbush ◽  
Dominic W. Berry ◽  
Jarrod R. McClean ◽  
Hartmut Neven
Keyword(s):  
Electronic Structure ◽  
Plane Wave ◽  
Quantum Chemistry ◽  
Plane Waves ◽  
Quantum Algorithm ◽  
Discretization Error ◽  
Rotating Frame ◽  
Interaction Picture ◽  
Basis Size ◽  
Oppenheimer Approximation

Abstract We present a quantum algorithm for simulating quantum chemistry with gate complexity $$\tilde {\cal{O}}(N^{1/3}\eta ^{8/3})$$ O ̃ ( N 1 ∕ 3 η 8 ∕ 3 ) where η is the number of electrons and N is the number of plane wave orbitals. In comparison, the most efficient prior algorithms for simulating electronic structure using plane waves (which are at least as efficient as algorithms using any other basis) have complexity $$\tilde {\cal{O}}(N^{8/3}{\mathrm{/}}\eta ^{2/3})$$ O ̃ ( N 8 ∕ 3 ∕ η 2 ∕ 3 ) . We achieve our scaling in first quantization by performing simulation in the rotating frame of the kinetic operator using interaction picture techniques. Our algorithm is far more efficient than all prior approaches when N ≫ η, as is needed to suppress discretization error when representing molecules in the plane wave basis, or when simulating without the Born-Oppenheimer approximation.

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