TY - JOUR
T1 - A fast fourier transform method for calculating the equilibrium density matrix
AU - Hellsing, Bo
AU - Nitzan, Abraham
AU - Metiu, Horia
N1 - Funding Information:
This work wass upportedin partb y the Office of NavalR esearcha ndt heN ationaSl cienceF oundation (NSF CHE82-06130).
PY - 1986/1/13
Y1 - 1986/1/13
N2 - We calculate the low-temperature quantum density matrix by integrating numerically the Bloch equation. The initial condition is the classical high-temperature value of the density matrix. The integration method uses short "time" propagators computed by a fast Fourier transform method.
AB - We calculate the low-temperature quantum density matrix by integrating numerically the Bloch equation. The initial condition is the classical high-temperature value of the density matrix. The integration method uses short "time" propagators computed by a fast Fourier transform method.
UR - http://www.scopus.com/inward/record.url?scp=0038961353&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(86)80055-0
DO - 10.1016/0009-2614(86)80055-0
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AN - SCOPUS:0038961353
SN - 0009-2614
VL - 123
SP - 523
EP - 527
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 6
ER -