scholarly journals Decay properties of the finite-temperature density matrix in metals

1998 ◽  
Vol 58 (7) ◽  
pp. 3501-3502 ◽  
Author(s):  
S. Goedecker
Keyword(s):  
Density Matrix ◽  
Finite Temperature ◽  
Decay Properties

Nonlinear density-matrix equation for the study of finite-temperature soliton dynamics

1987 ◽  
Vol 35 (12) ◽  
pp. 6169-6181 ◽  
Author(s):  
David W. Brown ◽  
Katja Lindenberg ◽  
Bruce J. West
Keyword(s):  
Density Matrix ◽  
Matrix Equation ◽  
Finite Temperature ◽  
Soliton Dynamics ◽  
Density Matrix Equation

scholarly journals Semiempirical Atom-centered Density Matrix Propagation Approach to Temperature-dependent Vibrational Spectroscopy of Irinotecan

2018 ◽  
Vol 19 (2) ◽  
pp. 149-159
Author(s):  
Bojana Koteska ◽  
Maja Simonoska Crcarevska ◽  
Marija Glavas Dodov ◽  
Jasmina Tonic Ribarska ◽  
Ljupco Pejov
Keyword(s):  
Molecular Dynamics ◽  
Density Matrix ◽  
Finite Temperature ◽  
Potential Energy Surfaces ◽  
Statistical Physics ◽  
Drug Carriers ◽  
Temperature Dependent ◽  
Autocorrelation Functions ◽  
Thermally Induced ◽  
Dynamics Simulations

In the present study, a molecular dynamics study of irinotecan molecule with the atom-centered density matrix propagation scheme was carried out at AM1 semiempirical level of theory, at series of different temperatures, ranging from 5 K to 300 K. Molecular dynamics simulations were performed within the NVE ensemble, initially injecting (and redistributing among the nuclei) various amounts of nuclear kinetic energies to achieve the desired target temperatures. Subsequently to initial equilibration phase of 2 ps, productive simulations were carried out for 8 ps. The accuracy of simulations and the closeness of the generated trajectory to those at the Born-Oppenheimer surface were carefully followed and analyzed. To compute the temperature-dependent rovibrational density of states spectra, the velocity-velocity autocorrelation functions were computed and Fourier-transformed. Fourier-transformed dipole moment autocorrelation functions were, on the other hand, used to calculate the temperature-dependent infrared absorption cross section spectra. The finite-temperature spectra were compared to those computed by a static approach, i.e. by diagonalization of mass-weighted Hessian matrices at the minima located on the potential energy surfaces. Thermally-induced spectral changes were analyzed and discussed. The advantages of finite-temperature statistical physics simulations based on semiempirical Hamiltonian over the static semiempirical ones in the case of complex, physiologically active molecular systems relevant to intermolecular interactions between drugs and drug carriers were pointed out and discussed.

scholarly journals Finite-temperature density matrix embedding theory

2020 ◽  
Vol 101 (7) ◽  
Author(s):  
Chong Sun ◽  
Ushnish Ray ◽  
Zhi-Hao Cui ◽  
Miles Stoudenmire ◽  
Michel Ferrero ◽  
...  
Keyword(s):  
Density Matrix ◽  
Finite Temperature ◽  
Embedding Theory ◽  
Matrix Embedding
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