Whereas model constraints (e.g., frozen bonds, rigidified atomic groups, etc.) are often resorted to for the calculation of the potential energy surfaces of polyatomic molecules, the derivation of exact expressions for the corresponding kinetic energy operators is a rather new topic. Indeed, the dimensions of the configuration spaces being altered, the differential operators should be modified accordingly, but not the multiplicative operators. In addition, the physical condition J = 0 (where J is the total angular momentum vector) which, from a mathematical viewpoint, is a set of three constraints, also is often considered. The particular question raised is: in the derivation of the kinetic energy operator, is the order in which we apply th...
The dynamical equation satisfied by the density matrix when a quantum system is subjected to one or ...
AbstractA method is presented to compute approximate solutions for eigenequations in quantum mechani...
We present new techniques for an automatic computation of the kinetic energy operator in analytical ...
Whereas model constraints (namely, internal degrees of freedom either frozen or stepwise adjusted by...
Dynamics of complex molecular systems in generalized coordinates (q,p) using numerical kinetic energ...
International audienceIn order to simplify the numerical solution of the time-dependent or time-inde...
A new treatment of kinematical constraints and potential energies arising in the dynamics of systems...
An examination is made of the way in which the kinetic energy operator for internal motion alone is ...
Network modelling of unconstrained energy conserving physical systems leads to an intrinsic generali...
It is demonstrated that the important common property of operators representing various observable t...
A general prescription for the treatment of constrained quantum motion is outlined. We consider in p...
Many approaches to three-dimensional constrained macromolecular chains at thermal equilibrium, at ab...
Quantum mechanical models for particles are strictly dependent on the Schrödinger equation, where th...
In molecular dynamics simulations of reacting systems, the key step to determining the equilibrium c...
Practical multibody numerical models are typically composed by a set of bodies (rigid or deformable)...
The dynamical equation satisfied by the density matrix when a quantum system is subjected to one or ...
AbstractA method is presented to compute approximate solutions for eigenequations in quantum mechani...
We present new techniques for an automatic computation of the kinetic energy operator in analytical ...
Whereas model constraints (namely, internal degrees of freedom either frozen or stepwise adjusted by...
Dynamics of complex molecular systems in generalized coordinates (q,p) using numerical kinetic energ...
International audienceIn order to simplify the numerical solution of the time-dependent or time-inde...
A new treatment of kinematical constraints and potential energies arising in the dynamics of systems...
An examination is made of the way in which the kinetic energy operator for internal motion alone is ...
Network modelling of unconstrained energy conserving physical systems leads to an intrinsic generali...
It is demonstrated that the important common property of operators representing various observable t...
A general prescription for the treatment of constrained quantum motion is outlined. We consider in p...
Many approaches to three-dimensional constrained macromolecular chains at thermal equilibrium, at ab...
Quantum mechanical models for particles are strictly dependent on the Schrödinger equation, where th...
In molecular dynamics simulations of reacting systems, the key step to determining the equilibrium c...
Practical multibody numerical models are typically composed by a set of bodies (rigid or deformable)...
The dynamical equation satisfied by the density matrix when a quantum system is subjected to one or ...
AbstractA method is presented to compute approximate solutions for eigenequations in quantum mechani...
We present new techniques for an automatic computation of the kinetic energy operator in analytical ...