The viability of what has been known as the Metropolis simulated-annealing method (MSAM) in the optimization of molecular geometry is tested. The ability of MSAM to seek out the global energy minimum on a potential energy hypersurface with multiple minima is demonstrated in model calculations
The Metropolis algorithm is simulated annealing with a fixed temperature. Surprisingly enough, many ...
Abstract. Global optimization involves the difficult task of the identification of global extremitie...
All topics in this dissertation are centered around global optimization problems. The major part of ...
This work presents a procedure to optimize the molecular geometry at the Hartree-Fock level, based o...
AbstractOne of the methods to find the global minimum of a potential energy surface of a molecular s...
The determinationof molecular conformations, based on energy minimization, has to overcome the prese...
Simulated annealing is a widely used algorithm for the computation of global optimization problems i...
We demonstrate how the Metropolis simulated annealing method, a global stochastic minimizer, can als...
In this work, different global optimization techniques are assessed for the automated development of...
The molecular geometry, the three dimensional arrangement of atoms in space, is a major factor deter...
In this work, different global optimization techniques are assessed for the automated development of...
Simulated annealing is a global optimization method that distinguishes between different local optim...
A linear-scaling scheme for estimating the electronic energy, gradients, and Hessian of a large mole...
Optimization is an active area of research and an important computational tool in many fields of sci...
The search for low energy states of molecular clusters is associated with the study of molecular c...
The Metropolis algorithm is simulated annealing with a fixed temperature. Surprisingly enough, many ...
Abstract. Global optimization involves the difficult task of the identification of global extremitie...
All topics in this dissertation are centered around global optimization problems. The major part of ...
This work presents a procedure to optimize the molecular geometry at the Hartree-Fock level, based o...
AbstractOne of the methods to find the global minimum of a potential energy surface of a molecular s...
The determinationof molecular conformations, based on energy minimization, has to overcome the prese...
Simulated annealing is a widely used algorithm for the computation of global optimization problems i...
We demonstrate how the Metropolis simulated annealing method, a global stochastic minimizer, can als...
In this work, different global optimization techniques are assessed for the automated development of...
The molecular geometry, the three dimensional arrangement of atoms in space, is a major factor deter...
In this work, different global optimization techniques are assessed for the automated development of...
Simulated annealing is a global optimization method that distinguishes between different local optim...
A linear-scaling scheme for estimating the electronic energy, gradients, and Hessian of a large mole...
Optimization is an active area of research and an important computational tool in many fields of sci...
The search for low energy states of molecular clusters is associated with the study of molecular c...
The Metropolis algorithm is simulated annealing with a fixed temperature. Surprisingly enough, many ...
Abstract. Global optimization involves the difficult task of the identification of global extremitie...
All topics in this dissertation are centered around global optimization problems. The major part of ...
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