Computer Physics Communications 144 (2002) 277–283

www.elsevier.com/locate/cpc

A simulator for ensemble quantum computing

Jeffrey A. George a , Michael E. Colvin b , V.V. Krishnan a,∗
a Biomolecular NMR, Biology and Biotechnology Research Program, L-448 Lawrence Livermore National Laboratory,
7000 East Avenue, Livermore, CA 94551, USA
b Computational Biology Group, Biology and Biotechnology Research Program, L-448 Lawrence Livermore National Laboratory,
7000 East Avenue, Livermore, CA 94551, USA
Received 15 May 2001; received in revised form 2 January 2002

Abstract
A quantum computer simulator based on the principles of ensemble quantum computing using nuclear magnetic resonance
(NMR) is presented. The first version of ensemble quantum computer simulator (enQC-lator) is based on density matrix
description of the NMR and models the implementation of quantum computation in a NMR spectrometer. The simulator is
designed to perform general purpose quantum computing and will be useful to evaluate quantum-computing codes prior to their
actual implementation and to design new ones. The performance of the simulator is demonstrated in several logical operations
and algorithms.  2002 Published by Elsevier Science B.V.
PACS: 03.67.L; 07.05.T; 87.64.H

Keywords: Quantum computer; NMR spectroscopy; Numerical integration; Simulation

1. Introduction trapped ions [8,9], cavity-QED [10], coupled quan-

Quantum computers offer the prospect of solving
computational problems that are intractable to clas-
sical computers such as efficient database searches
and cryptography [1–4]. A variety of algorithms have
been developed recently, most notably Shor’s algo-
rithm for factorizing long numbers into prime fac-
tors in polynomial time [5,6] and Grover’s quan-
tum search algorithm for searching large databases
[4,7]. These algorithms were of only theoretical in-
terest until several methods were proposed to build
physical quantum computers. These methods include
* Corresponding author.
E-mail address: krish@llnl.gov (V.V. Krishnan).
0010-4655/02/$ – see front matter  2002 Published by Elsevier Science B.V.
PII: S 0 0 1 0 - 4 6 5 5 ( 0 2 ) 0 0 2 6 6 - 7
tum dots [11], Josephson junctions [12,13], spin res-
onance transistors [14,15], linear optics [16] and nu-
clear magnetic resonance [17–19]. The nuclear mag-
netic resonance (NMR) is uniquely capable of con-
structing small quantum computers and several algo-
rithms have been implemented successfully [20–25],
while the other experimental implementations are still
under development.
The power of a quantum computer relies on the fun-
damental concept of the superposition in quantum me-
chanics and thus allowing an inherent large-scale par-
allelization of computation. The basic idea of a quan-
tum computer is that bits representing numbers could
be embodied in a two-state quantum system, such as
spin degrees of freedom of a spin-1/2 particle and the
computation is performed on these qubits (quantum
278 J.A. George et al. / Computer Physics Communications 144 (2002) 277–283
mechanical bits) by appropriate logical gates. NMR
quantum computers differ from other implementations
in that the quantum computer is not a single coherent
state, but a statistical ensemble of them. Thus quantum
computing based on NMR is considered as ensemble
quantum computing and must be described using den-
sity matrices rather than the conventional approaches.
In NMR quantum computing, an organic molecule dis-
solved in an appropriate solvent with a specified num-
ber of spin 1/2 atoms (such as 1 H or 13 C) will form
the qubits, while the algorithms correspond to set of
instructions containing radio frequency (rf) pulses and
delays (known as pulse sequence) to manipulate the
spins and the final spectrum reflects the outcome of
the algorithm.
In this manuscript, we present a program to simu-
late an ensemble quantum computer as described by
NMR spectroscopy. The ensemble quantum computer
simulator (enQC-lator) has been designed as a useful
tool for developing new NMR based quantum algo-
rithms and for simplifying the experimental setup so
that the actual time spent on the spectrometer is mini-
mized. The enQC-lator is based on fundamental prin-
ciples of high resolution NMR spectroscopy by de-
scribing the system using density matrix formalism.
Though the overall architecture of the simulator allows
straightforward scalability to at least eight qubits, we
have confined our results to only up to three qubits in
this first version of the program. It is written in C++
with advanced numerical integration routines that can
allow the simulation of practically any quantum algo-
rithm that is currently available. The performance of
the simulator is demonstrated for several two and three
qubit quantum computers.
2. Theory and methods
The simulator is based on the how a set of spin
1/2 particles evolve in the presence of a given Hamil-
tonian, typically in a NMR experiment. A brief presen-
tation of the method is given below and complete de-
tails are available in comprehensive treatises [26,27].
The state of a system of N spins (I = 1/2), each rep-
resenting a qubit is represented in compete by the state
vector |Ψ  as [28]


|Ψ  = |ak |ψk . (1)
k
|Ψ  is a vector in the 2N -dimensional Hilbert space
and |ψκ  are the eigenstates that can be expressed as
a direct product of the single spin eigenfunctions |αι 
and |βι  of spin Ii as
|ψk  = |α1 |β2 |β3  . . . |αN−1 |βN  = |αββ . . . αβ
≡ |011 . . .01. (2)
Thus, each eigenstate corresponds to a string of
N classical bits. Any quantum mechanical manipula-
tion allows the operation on N classical bits simul-
taneously represented by the set of eigenstates |Ψ .
This is the basis for the inherent parallel processing
on quantum computers. In the case of ensemble quan-
tum computing by nuclear magnetic resonance, each
spin is represented by an atom nucleus with spin 1/2
in a molecule. The system is concisely represented by
the spin Hamiltonian, Hspins given by [27]



Hspins = ωoj Ij z + 2π Jmn Im · In , (3)
j m<n
where the first term represents the Larmor precession
of the spin Ij at frequency ωoj and the second term
determines the scalar coupling between the spins
Im and In with a coupling constant Jmn . In the
absence of an external radio frequency (rf) field, the
evolution of the spin system is determined by the
above Hamiltonian. The presence of any rf field can
be represented by a general Hamiltonian as

 
Hrf = ω1j Ij z cos(φj ) + Ijy sin(φj ) , (4)
j
where ω1j is the amplitude of the rf field in frequency
units (ω1 = γj B1j ) applied to spin ‘j ’ and φj is the
corresponding phase.
NMR spectroscopy dictates the need to have an
ensemble of identical spin systems with statistically
populated states in order to observe the spectrum and
the behavior of such a system is represented by a spin
density matrix, defined as [26,27,29]


σ= Bl |Ψl  Ψl |. (5)
l
The ‘master’ equation for the spin density ma-
trix σ (t) for a N scalar coupled spins in the ab-
sence of relaxation process is governed by Liouville–
von Neumann equation [26,27]:
 J.A. George et al. / Computer Physics Communications 144 (2002) 277–283
   
∂σ (t)/∂t = −i H, σ (t) = −i H σ (t) − σ (t)H ,
(6)
where H is the total Hamiltonian (Hspins + Hrf ). The
quantum computing code at any given moment during
the NMR experiment is governed by the above equa-
tion. The exact details of the evolution of quantum al-
gorithm are then dictated by the complete Hamiltonian
H . Re-writing the above equation in a matrix form
with a suitable basis set,



∂σij (t)/∂t = −i Hik σkj − σik Hkj . (7)
k k
For N spins, the above equation represents a set of
2N coupled, linear differential equations that can be
solved using numerical integration.
The principal flowchart of the enQC-lator is shown
in Fig. 1. Each module is developed in such a way that
additional improvement and modifications can be eas-
ily incorporated. Once the quantum algorithm and the
related logical operations to be simulated are identi-
fied, the corresponding NMR QC code, expressed in
terms of the pulse sequence, can be designed. In the
Fig. 1. (a) Flow chart description of the ensemble quantum computer
simulator (enQC-lator).
279
current implementation, this conversion needs to be
done manually, but efforts are underway to incorporate
a translator (shown by dashed box in Fig. 1) that would
convert these automatically. The spin and system para-
meters (Eqs. (3) and (4)) are used in the Hamiltonian
generator module to construct the appropriate Hamil-
tonians for the NMRQC code. The enQC-lator also
consists of a numerical integration routine that eval-
uates the state of the spin systems at each time step as
determined by the master equation (Eqs. (6) and (7)) in
accordance with the user specified QC algorithm to be
simulated and system parameters. The numerical in-
tegration was performed using the Bulirsch–Stoer al-
gorithm [30]. At the end of the execution of the QC
code, the state of the either the complete density ma-
trix or the observable part of it can be visualized either
as a NMR spectrum or as a numerical matrix.
Initial phases of the EnQC-lator are primarily
written in C++ (compiled using standard gcc) on a SGI
O2 workstation, employing a MIPS R10000 processor,
within the IRIX environment. The final version was
then ported to a Linux workstation running Caldera
OpenLinux 2.3 that employs a single P-II 400 MHz
processor with 128 M of RAM. Perl 5 with CGI
packages is also used to create a web-based interface
for the simulation as well as to pipe the required output
at the end of the simulation.
3. Results
3.1. Two-qubit simulations
Quantum computations are decomposed into a se-
quence of logic operations or gates that are ex-
pressed as classical Boolean expressions, such as
NOT, XOR, AND/NAND and OR/NOR. These gates
have been successfully implemented as NMR pulse
sequences and simulated using the current program
(data not shown). In order to demonstrate the perfor-
mance of the simulator, we show three different test
cases; (1) the SWAP operation, (2) the creation of
an Einstein–Podolsky–Rosen (EPR) state, and (3) the
performance of the Deutsch–Josza algorithm. The re-
sults are summarized in rows b, c and d of Fig. 2,
respectively. The quantum computing circuits [31,32]
for the qubits 1 and 2 (Q1 and Q2 , respectively)
are shown in the first column and the corresponding
280 J.A. George et al. / Computer Physics Communications 144 (2002) 277–283

Fig. 2. Results from the ensemble quantum-computing simulator for two-qubits. The columns from left to right correspond to the quantum logic
operation, the quantum-computing code as represented by nuclear magnetic resonance pulse sequence, the results of the operation in spectrum
and the final density matrix (absolute values), respectively. The rows are (a) the Hadamard operation (H ), (b) the SWAP operation (transfer of
information from one qubit to another), (c) the creation of an EPR (Einstein–Podolsky–Rosen) state, (d) the Deutsch–Josza algorithm to evaluate
the balanced (f10 (x)) binary function. Line-widths of 1.1 Hz in the spectra were used for the sake of presentation. The system parameters for
the two qubits are protons (hydrogen atoms) resonating at νI 1 = 100 Hz and νI 2 = 300 Hz with a scalar coupling constant of JI 1I 2 = 12 Hz
between them using a spectrometer frequency of 600 MHz.

pulse sequences are shown in the next. The first row
of Fig. 2(a) shows the reference data in which the
Hadamard (H ) operation is performed. The matrix
presentation of the initial state corresponds to a nor-
mal one-dimensional NMR spectrum at thermal equi-
librium. The off-diagonal elements that are complex in
nature are presented in absolute value for the sake of
simplicity.
The SWAP operation (Fig. 2(b)) is used in quantum
computing to transfer information from one qubit to
another [22]. If |s and |t are the states of the spins
I1 and I2 , then the SWAP operation is defined by
|s, t → |t, s. It is a symmetric operator, such that
the information from two qubits can be simultaneously
transferred between them. In the case of a two-qubit
system since the initial and final states will be identical
after such an operation, and hence it will produce
identical NMR spectra. In order to demonstrate the
performance of SWAP operation (Fig. 2(b)), we have
incorporated a unidirectional SWAP (Q1 → Q2 ) by
applying a selective pulse to only the first qubit.
At the end of the code, a pulse is applied only
to the transferred qubit. Parts of the logic diagram
and the pulse sequence that are needed to make the
complete symmetric SWAP (Q1 ↔ Q2 ) are shown
in dotted lines in Fig. 2(b). The result shows the
resonance lines only at the second qubit position,
while to start with the information was only on
the first qubit. These results are consistent with the
corresponding matrix representation (non-zero matrix
elements only at transitions corresponding to the
second qubit) as well with that of the experimental
implementation [22].
The simulation of an EPR (Einstein–Podolsky–
Rosen) state is demonstrated in Fig. 2(c). This involves
two quantum logic gates, a Hadamard transform on
the first qubit (shown as H in the logic circuit) fol-
lowed by a two-qubit controlled-NOT (CNOT) opera-
 J.A. George et al. / Computer Physics Communications 144 (2002) 277–283 281

tion. The Hadamard transform can be represented by
(π/2)◦ pulses on both the qubits that are at thermal
equilibrium. The final state of the system corresponds
to transitions between states that can not be measured
by conventional one-dimensional NMR spectrum as it
can detect only quantum states that differ by ±1. How-
ever, the matrix representation conveniently shows the
creation of the EPR state. This example also demon-
strates the versatility of the enQC-lator’s options to
generate output results in different formats.
The Deutsch–Josza (DJ) algorithm is the most com-
mon quantum algorithm that is used to demonstrate
the performance of any new experimental quantum
computing method [33]. This algorithm addresses the
problem of deciding whether a binary function is con-
stant or balanced [2]. The binary function f (x) (x ∈
[0, 1] and f (x) ∈ [0, 1]), is defined as constant if f (x)
is independent of x and balanced if f (x) changes from
0 to 1 (or vice versa) on changing x. The goal of
the algorithm is to determine the nature of the func-
tion using a quantum computer. A distinguishing fea-
ture of this algorithm is that it requires two func-
tion evaluators on a classical computer, while it is
completed with only one query in a quantum algo-
rithm. Deutsch–Josza algorithm has been experimen-
tally demonstrated by Jones and Mosca [34]. The same
procedure is adopted here. The spins were prepared in
an effective pure-state and the established method to
perform the DJ algorithm is implemented soon after.
Fig. 2(d) shows the results of DJ’s algorithm for one of
the two possible balanced functions. The other evalu-
ations also work equally well (data not shown).
3.2. Three-qubit simulations
To compare different physical realizations of quan-
tum algorithms, recently Knill et al. [35] have estab-
lished a benchmark experiment based on ensemble
quantum computing. This benchmark experiment is
designed to characterize the reliability and coherency
of the quantum computer. It is an appropriate choice
for demonstrating the performance of the enQC-lator.
This method is based on the properties of ‘cat’ states,
named by analogy with Schrödinger’s Cat and hence
referred to as the ‘cat-state benchmark’. For a three
qubit quantum computer (spins I1 , I2 and I3 , respec-
tively), the cat-state benchmark has an encoding and
decoding stages. Fig. 3 illustrates the flow of the
experiment. Information from the first qubit (I1 ) is
subjected to a set of single spin rotations (selective

Fig. 3. Demonstration of the encoding and decoding parts of the cat state benchmark evaluation of a three-qubit quantum computer using
the enQC-lator. Arrow marks represent the direction of the flow of operations. (a) Reference spectrum obtained after a selective 90◦ pulse
to Q1 . The coupling network between the qubits schematically represented for (b) JI 1I 2 = 12.0 Hz, JI 2I 3 = 10.0 Hz and JI 1I 3 = 0.0 Hz,
(c) JI 1I 2 = 12.0 Hz, JI 2I 3 = 10.0 Hz and JI 1I 3 = 8.0 Hz, and (d) JI 1I 2 = 11.5 Hz, JI 2I 3 = 12.0 Hz and JI 1I 3 = 12.5 Hz. The other system
parameters for this simulation are νI 1 = 100 Hz, νI 2 = 250 Hz, νI 3 = 425 Hz and a spectrometer operating frequency of 600 MHz.
282 J.A. George et al. / Computer Physics Communications 144 (2002) 277–283
rf pulses) and two qubit operations (shown as ver-
tical bars in Fig. 3) that utilize the J coupling be-
tween spins I1 and I2 . Similar operations are then re-
peated between the second and third qubits (spins I2
and I3 ). A combination of three-spin coherence (mul-
tiple quantum coherence involving three spins) is cre-
ated at the end of the encoding stage. This super-
position of quantum information from all the three
qubits is stored in the off-diagonal elements of the
density matrix that are not observable by a direct one-
dimensional NMR spectrum. Before applying the de-
coding stage of the computation, it is required to retain
only the above mentioned coherence. In the decoding
stage of the cat-state benchmark, an exact reversal of
the encoding operations can be performed and the in-
formation is returned to the first qubit (I1 ). A com-
parison of the final spectrum at this end with the ref-
erence spectrum is then used to determine the fidelity
of the quantum computing system. The efficiency of
the benchmark depends on two factors: how selec-
tively the information can be transferred between the
qubits without leakage to the other qubits and the total
available coherence length. The cat-state benchmark
was simulated for three different coupling topologies
as shown schematically in Fig. 3. The simulation of
cat-state benchmark in a homonuclear three-qubit sys-
tem with nearly equal coupling between the protons
(Fig. 3(d)) shows that this system is not efficient for
quantum computing, mainly due to the non-selective
nature of information transfer between the qubits. In
an experimental quantum computing setup, estimating
the fidelity is a worthwhile exercise, while in the case
of the simulation this benchmark demonstrates only
the quality of the numerical errors. The enQC-lator is
numerically stable and the numerical errors are in the
order of 10−6 .
4. Conclusion
We have presented a new program, based on NMR
methods and quantum mechanical principles to sim-
ulate an ensemble quantum computer. Recently
De Raedt and co-workers [36] have presented a quan-
tum computer emulator and demonstrated the per-
formance of two qubit systems, while Steeb and
Hardy [37] have proposed a symbolic C++ language.
The emphasis and approach of these methods are dif-
ferent from enQC-lator. This simulator is a first ver-
sion of a ensemble QC-simulator that is indepen-
dent of the experimental system (molecules) and the
mode of implementation (pulse sequences), so that
any quantum algorithm derived in terms of logic di-
agram can be simulated. This approach could also
be used to generate experimental pulse sequences for
a given quantum logic diagram either for simulation
or for actual implementation in a NMR spectrometer.
The motivation for the development of this simula-
tor is to allow researchers to design, test and improve
quantum logical operations or algorithms and compare
the theoretical derived protocols with experimental re-
sults. As this method is based on numerical integra-
tion routines, the incorporation of any shaped and se-
lective pulses is straightforward and does not increase
in the computational cost. Though the current simula-
tor has been optimized for applications that are spe-
cific to NMR quantum computing, it is generally use-
ful for other applications of interest in quantum com-
puting.
Acknowledgements
Thanks to Dr. M. Cosman for critical reading of the
manuscript. JAG was a summer student and supported
by funding from the DOE, Defense Programs, and Of-
fice of University Partnerships. This work was per-
formed under the auspices of the U.S. Department of
Energy by the University of California, Lawrence Liv-
ermore National Laboratory under Contract No. W-
7405-Eng-48 and Laboratory Wide Director’s Initia-
tive grant 99-LW-068 to MC and VVK.
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