Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Q# and NWChem: Tools for Scalable Quantum Chemistry on Quantum Computers   Fault-tolerant quantum computation promises to solve outstanding problems in
quantum chemistry within the next decade. Realizing this promise requires
scalable tools that allow users to translate descriptions of electronic
structure problems to optimized quantum gate sequences executed on physical
hardware, without requiring specialized quantum computing knowledge. To this
end, we present a quantum chemistry library, under the open-source MIT license,
that implements and enables straightforward use of state-of-art quantum
simulation algorithms. The library is implemented in Q#, a language designed to
express quantum algorithms at scale, and interfaces with NWChem, a leading
electronic structure package. We define a standardized schema for this
interface, Broombridge, that describes second-quantized Hamiltonians, along
with metadata required for effective quantum simulation, such as trial
wavefunction ansatzes. This schema is generated for arbitrary molecules by
NWChem, conveniently accessible, for instance, through Docker containers and a
recently developed web interface EMSL Arrows. We illustrate use of the library
with various examples, including ground- and excited-state calculations for
LiH, H$_{10}$, and C$_{20}$ with an active-space simplification, and
automatically obtain resource estimates for classically intractable examples.

12
The categories of this paper are: nucl-th
10
The categories of this paper are: q-bio
19
The categories of this paper are: eess
15
The categories of this paper are: nucl-ex
8
The categories of this paper are: hep-ex
16
The categories of this paper are: stat
11
The categories of this paper are: hep-lat
4
The categories of this paper are: cond-mat
29
The categories of this paper are: funct-an
35
The categories of this paper are: mtrl-th
2
The categories of this paper are: math
14
The categories of this paper are: math-ph
30
The categories of this paper are: q-alg
33
The categories of this paper are: plasm-ph
20
The categories of this paper are: acc-phys
24
The categories of this paper are: dg-ga