A new variational principle for optimizing thermal density matrices is introduced. As a first application, the variational many body density matrix is written as a determinant of one body density matrices which are approximated by Gaussians with the mean, width and amplitude as variational parameters. This variational density matrix is used to calculate properties of the hot, dense hydrogen. First results for a density of rs = 2 are presented
We have developed an exploratory model that allows for the temporal evolution of the capture densit...
A generalization of the thermodynamic uncertainty relations is proposed. It is done by introducing ...
We used a variational approach adapted to a quantum molecular-dynamics code to determine the best re...
A McLachlan-type variational principle is derived for thermal density matrices. In this approach, th...
In this thesis the variational optimisation of the density matrix is discussed as a method in many-b...
Because the molecular Hamiltonian contains only one-body and two-body operators, the two-electron re...
We introduce a class of variational wave functions that captures the long-range interaction between ...
We perform a direct variational determination of the secondorder (two-particle) density matrix corre...
Nuclear dynamics is incorporated into an efficient density matrix formalism of electronic dynamics w...
We perform a direct variational determination of the second-order (two-particle) density matrix corr...
A method to do ab initio molecular dynamics suitable for metallic and electronically hot systems is ...
We formulate the Feynman's variational principle for a density matrix by means of Bohm-Madelung repr...
Variational principles in density and density matrix functional theories will be discussed for groun...
We develop a systematic approach to construct energy functionals of the one-particle reduced density...
We introduce a class of variational wave functions that captures the long-range interaction between ...
We have developed an exploratory model that allows for the temporal evolution of the capture densit...
A generalization of the thermodynamic uncertainty relations is proposed. It is done by introducing ...
We used a variational approach adapted to a quantum molecular-dynamics code to determine the best re...
A McLachlan-type variational principle is derived for thermal density matrices. In this approach, th...
In this thesis the variational optimisation of the density matrix is discussed as a method in many-b...
Because the molecular Hamiltonian contains only one-body and two-body operators, the two-electron re...
We introduce a class of variational wave functions that captures the long-range interaction between ...
We perform a direct variational determination of the secondorder (two-particle) density matrix corre...
Nuclear dynamics is incorporated into an efficient density matrix formalism of electronic dynamics w...
We perform a direct variational determination of the second-order (two-particle) density matrix corr...
A method to do ab initio molecular dynamics suitable for metallic and electronically hot systems is ...
We formulate the Feynman's variational principle for a density matrix by means of Bohm-Madelung repr...
Variational principles in density and density matrix functional theories will be discussed for groun...
We develop a systematic approach to construct energy functionals of the one-particle reduced density...
We introduce a class of variational wave functions that captures the long-range interaction between ...
We have developed an exploratory model that allows for the temporal evolution of the capture densit...
A generalization of the thermodynamic uncertainty relations is proposed. It is done by introducing ...
We used a variational approach adapted to a quantum molecular-dynamics code to determine the best re...