Add to ORKGA density matrix evolution (DME) method (H.J.C. Berendsen and J. Mavri, J. Phys. Chem., 97 (1993) 13469) to simulate the dynamics of quantum systems embedded in a classical environment is presented. The DME method allows treatment of nonadiabatic transitions. As numerical examples the collinear collision of a noble gas atom with a quantum oscillator, a quantum oscillator in a noble gas bath, and proton tunnelling in an intramolecular hydrogen bond in aqueous solution are presented.</p
A density-matrix evolution method [Berendsen and Mavri, J. Phys. Chem. 97, 13464 (1993)] coupled to ...
CONSPECTUS: Recent developments in nonadiabatic dynamics enabled ab inito simulations of complex ult...
Both classical and quantum mechanics (as well as hybrids thereof, i.e., semiclassical approaches) fi...
A density matrix evolution (DME) method (H.J.C. Berendsen and J. Mavri, J. Phys. Chem., 97 (1993) 13...
Many biological processes are characterized by an essentially quantum dynamical event, such as elect...
A density matrix evolution(DME) method to simulate the dynamics of quantum systems embedded in a cla...
A density matrix evolution (DME) method (Berendsen, H. J. C. and Mavri, J. 1993, J. phys. Chem. 97, ...
A density matrix evolution (DME) method (Berendsen, H. J. C., and Mavri, J., 1993, J. phys. Chem., 9...
We have carried out molecular dynamics simulations of non-adiabatic processes with the help of a new...
The methodology for treatment of proton transfer processes by density matrix evolution (DME) with in...
Mixed-quantum-classical molecular dynamics simulation implies an effective quantum measurement on th...
ABSTRACT: Closed expressions for nonadiabatic couplings are derived using the collective electronic ...
In molecular dynamics applications there is a growing interest in mixed quantum-classical models. Th...
A density-matrix evolution method [Berendsen and Mavri, J. Phys. Chem. 97, 13464 (1993)] coupled to ...
CONSPECTUS: Recent developments in nonadiabatic dynamics enabled ab inito simulations of complex ult...
Both classical and quantum mechanics (as well as hybrids thereof, i.e., semiclassical approaches) fi...
A density matrix evolution (DME) method (H.J.C. Berendsen and J. Mavri, J. Phys. Chem., 97 (1993) 13...
Many biological processes are characterized by an essentially quantum dynamical event, such as elect...
A density matrix evolution(DME) method to simulate the dynamics of quantum systems embedded in a cla...
A density matrix evolution (DME) method (Berendsen, H. J. C. and Mavri, J. 1993, J. phys. Chem. 97, ...
A density matrix evolution (DME) method (Berendsen, H. J. C., and Mavri, J., 1993, J. phys. Chem., 9...
We have carried out molecular dynamics simulations of non-adiabatic processes with the help of a new...
The methodology for treatment of proton transfer processes by density matrix evolution (DME) with in...
Mixed-quantum-classical molecular dynamics simulation implies an effective quantum measurement on th...
ABSTRACT: Closed expressions for nonadiabatic couplings are derived using the collective electronic ...
In molecular dynamics applications there is a growing interest in mixed quantum-classical models. Th...
A density-matrix evolution method [Berendsen and Mavri, J. Phys. Chem. 97, 13464 (1993)] coupled to ...
CONSPECTUS: Recent developments in nonadiabatic dynamics enabled ab inito simulations of complex ult...
Both classical and quantum mechanics (as well as hybrids thereof, i.e., semiclassical approaches) fi...