Cell Reports Physical Science,
Journal Year:
2024,
Volume and Issue:
5(9), P. 102105 - 102105
Published: July 15, 2024
As
the
year-to-year
gains
in
speeds
of
classical
computers
continue
to
taper
off,
computational
chemists
are
increasingly
examining
quantum
computing
as
a
possible
route
achieve
greater
performance.
Quantum
computers,
built
upon
properties
superposition,
interference,
and
entanglement
bits,
offer,
principle,
possibility
outperform
for
solving
many
important
classes
problems.
In
field
chemistry,
algorithm
development
offers
promising
propositions
classically
intractable
problems
areas
such
electronic
structure,
chemical
dynamics,
spectroscopy,
cheminformatics.
However,
physical
implementations
still
their
infancy
have
yet
useful
computations.
Still,
software
chemistry
is
highly
active
area
research.
this
perspective,
we
summarize
recent
progress
algorithms,
hardware,
software,
describe
challenges
that
remain
applications.
Journal of Chemical Theory and Computation,
Journal Year:
2025,
Volume and Issue:
unknown
Published: May 8, 2025
The
adaptive
derivative-assembled
pseudo-trotter
(ADAPT)
variational
quantum
eigensolver
(VQE)
is
an
appealing
framework
for
iteratively
constructing
accurate
representations
of
ground-
and
excited-state
wave
functions
as
products
exponentialized
one-
two-body
operators
acting
on
a
reference
state.
In
this
work,
we
propose
CNOT-efficient
circuit
implementing
qubit-excitation-based
(QEB)
operators,
enabling
the
construction
low-depth
function
Ansätze.
Our
proposed
architecture
employs
2-qubit-controlled
rotation
gate
flanked
by
two
layers
CNOT
gates,
requiring
only
9
gates
per
QEB
operator
while
preserving
essential
symmetries,
including
particle
number
Z-component
spin.
By
integrating
these
optimized
circuits
into
ADAPT-VQE
framework,
achieve
reduction
in
depth
approximately
28%
compared
to
original
method,
without
sacrificing
accuracy
simulating
properties
small
molecules.
Numerical
simulations
validate
improved
performance
our
approach,
demonstrating
its
potential
efficient
tool
electronic
structures.
The Journal of Physical Chemistry A,
Journal Year:
2023,
Volume and Issue:
127(20), P. 4526 - 4537
Published: May 16, 2023
One
of
the
commonly
used
chemically
inspired
approaches
in
variational
quantum
computing
is
unitary
coupled-cluster
(UCC)
ansätze.
Despite
being
a
systematic
way
approaching
exact
limit,
number
parameters
standard
UCC
ansätze
exhibits
unfavorable
scaling
with
respect
to
system
size,
hindering
its
practical
use
on
near-term
devices.
Efforts
have
been
taken
propose
some
variants
better
scaling.
In
this
paper,
we
explore
parameter
redundancy
preparation
singles
and
doubles
(UCCSD)
employing
spin-adapted
formulation,
small
amplitude
filtration,
entropy-based
orbital
selection
approaches.
Numerical
results
using
our
approach
molecules
exhibited
significant
cost
reduction
be
optimized
time
convergence
compared
conventional
UCCSD-VQE
simulations.
We
also
discuss
potential
application
machine
learning
techniques
further
exploring
redundancy,
providing
possible
direction
for
future
studies.
The Journal of Physical Chemistry A,
Journal Year:
2024,
Volume and Issue:
128(21), P. 4369 - 4377
Published: May 16, 2024
In
this
work,
a
direct
quantum
implementation
of
the
Doktorov
formulas
for
calculating
vibronic
spectrum
molecules
under
harmonic
approximation
is
presented.
It
applied
to
three-atom
H2O,
SO2,
ClO2,
HS2,
and
ZnOH.
The
method
solves
classically
hard
problem
estimating
Franck–Condon
(FC)
factors
by
using
Duschinsky
matrices
as
only
input
via
circuit.
This
has
advantage
avoiding
basis
changes,
artificial
squeezing
parameters,
symmetry
dependencies.
other
words,
it
general
that
can
easily
be
generalized
bigger
molecules.
results
are
compared
with
algorithms
classical
anharmonic
algorithms.
Furthermore,
circuit
requirements
studied
in
order
estimate
its
applicability
on
real
superconducting
hardware.
Cell Reports Physical Science,
Journal Year:
2024,
Volume and Issue:
5(9), P. 102105 - 102105
Published: July 15, 2024
As
the
year-to-year
gains
in
speeds
of
classical
computers
continue
to
taper
off,
computational
chemists
are
increasingly
examining
quantum
computing
as
a
possible
route
achieve
greater
performance.
Quantum
computers,
built
upon
properties
superposition,
interference,
and
entanglement
bits,
offer,
principle,
possibility
outperform
for
solving
many
important
classes
problems.
In
field
chemistry,
algorithm
development
offers
promising
propositions
classically
intractable
problems
areas
such
electronic
structure,
chemical
dynamics,
spectroscopy,
cheminformatics.
However,
physical
implementations
still
their
infancy
have
yet
useful
computations.
Still,
software
chemistry
is
highly
active
area
research.
this
perspective,
we
summarize
recent
progress
algorithms,
hardware,
software,
describe
challenges
that
remain
applications.
