We consider the standard model problem for a conical intersection of electronic surfaces in molecular dynamics. Our main result is the construction of a semi-group in order to approximate the Wigner function associated with the solution of the Schrödinger equation at leading order in the semiclassical parameter. The semigroup stems from an underlying Markov process that combines determinis-tic transport along classical trajectories within the electronic surfaces and random jumps between the surfaces near the crossing. Our semigroup can be viewed as a rigorous mathematical counterpart of so-called trajectory surface hopping al-gorithms, which are of major importance in molecular simulations in chemical physics. The key point of our analysis,...
The Wigner-function approach to the quantum theory of electron transport in mesoscopic systems is re...
Trajectory surface hopping (TSH) is one of the most widely used quantum-classical algorithms for non...
The Wigner-function approach to the quantum theory of electron transport in mesoscopic systems is re...
We consider the standard model problem for a conical intersection of electronic surfaces in molecula...
Abstract. This article presents and evaluates a surface hopping algorithm for time-dependent two-lev...
In a nucleonic propagation through conical crossings of electronic energy levels, the codimension tw...
In this article we study the propagation of Wigner measures linked to solutions of the Schrödinger e...
We construct a surface hopping semigroup, which asymptotically describes nuclear propagation through...
Abstract. We construct a surface hopping semigroup, which asymptotically describes nuclear propagati...
In the paper we derive a semiclassical model for surface hopping allowing quantum dynamical nonadiab...
In the first part of this thesis we study the propagation of Wigner measures linked to solutions of ...
Many chemical processes involve nuclear dynamics on multiple potential energy surfaces. These often ...
Abstract. The aim of this text is to present a surface hopping approximation for molecular quantum d...
A trajectory surface hopping algorithm is proposed, which stems from a mathematically rigorous analy...
Dans la première partie de cette thèse nous étudions la propagation des mesures de Wigner associées ...
The Wigner-function approach to the quantum theory of electron transport in mesoscopic systems is re...
Trajectory surface hopping (TSH) is one of the most widely used quantum-classical algorithms for non...
The Wigner-function approach to the quantum theory of electron transport in mesoscopic systems is re...
We consider the standard model problem for a conical intersection of electronic surfaces in molecula...
Abstract. This article presents and evaluates a surface hopping algorithm for time-dependent two-lev...
In a nucleonic propagation through conical crossings of electronic energy levels, the codimension tw...
In this article we study the propagation of Wigner measures linked to solutions of the Schrödinger e...
We construct a surface hopping semigroup, which asymptotically describes nuclear propagation through...
Abstract. We construct a surface hopping semigroup, which asymptotically describes nuclear propagati...
In the paper we derive a semiclassical model for surface hopping allowing quantum dynamical nonadiab...
In the first part of this thesis we study the propagation of Wigner measures linked to solutions of ...
Many chemical processes involve nuclear dynamics on multiple potential energy surfaces. These often ...
Abstract. The aim of this text is to present a surface hopping approximation for molecular quantum d...
A trajectory surface hopping algorithm is proposed, which stems from a mathematically rigorous analy...
Dans la première partie de cette thèse nous étudions la propagation des mesures de Wigner associées ...
The Wigner-function approach to the quantum theory of electron transport in mesoscopic systems is re...
Trajectory surface hopping (TSH) is one of the most widely used quantum-classical algorithms for non...
The Wigner-function approach to the quantum theory of electron transport in mesoscopic systems is re...