46 research outputs found
Optimized Jastrow-Slater wave functions for ground and excited states: Application to the lowest states of ethene
A quantum Monte Carlo method is presented for determining multi-determinantal
Jastrow-Slater wave functions for which the energy is stationary with respect
to the simultaneous optimization of orbitals and configuration interaction
coefficients. The approach is within the framework of the so-called energy
fluctuation potential method which minimizes the energy in an iterative fashion
based on Monte Carlo sampling and a fitting of the local energy fluctuations.
The optimization of the orbitals is combined with the optimization of the
configuration interaction coefficients through the use of additional single
excitations to a set of external orbitals. A new set of orbitals is then
obtained from the natural orbitals of this enlarged configuration interaction
expansion. For excited states, the approach is extended to treat the average of
several states within the same irreducible representation of the pointgroup of
the molecule. The relationship of our optimization method with the stochastic
reconfiguration technique by Sorella et al. is examined. Finally, the
performance of our approach is illustrated with the lowest states of ethene, in
particular with the difficult case of the singlet 1B_1u state.Comment: 12 pages, 2 figure
Optimization of inhomogeneous electron correlation factors in periodic solids
A method is presented for the optimization of one-body and inhomogeneous
two-body terms in correlated electronic wave functions of Jastrow-Slater type.
The most general form of inhomogeneous correlation term which is compatible
with crystal symmetry is used and the energy is minimized with respect to all
parameters using a rapidly convergent iterative approach, based on Monte Carlo
sampling of the energy and fitting energy fluctuations. The energy minimization
is performed exactly within statistical sampling error for the energy
derivatives and the resulting one- and two-body terms of the wave function are
found to be well-determined. The largest calculations performed require the
optimization of over 3000 parameters. The inhomogeneous two-electron
correlation terms are calculated for diamond and rhombohedral graphite. The
optimal terms in diamond are found to be approximately homogeneous and
isotropic over all ranges of electron separation, but exhibit some
inhomogeneity at short- and intermediate-range, whereas those in graphite are
found to be homogeneous at short-range, but inhomogeneous and anisotropic at
intermediate- and long-range electron separation.Comment: 23 pages, 15 figures, 1 table, REVTeX4, submitted to PR
EVOALG. Grundlagen und Anwendungen evolutionaerer Algorithmen Abschlussbericht
This report contains the results of the EVOALG group at Humboldt-University which were obtained in collaboration with the Center of Informatics Dortmund (Prof. H. Schwefel) and the Siemens AG (Group Dr. M. Hoehfeldt). In the center is the study of relevant model problems, the classification of optimization problems, applications (in collaboration with the partners). Chapter 1: Structural analysis of sequences. Chapter 2: Classification problems. Chapter 3: New optimization algorithms. Chapter 4: Model problems of structural optimization. Chapter 5: Applications on problems in physics. (orig.)SIGLEAvailable from TIB Hannover: F98B1255+a / FIZ - Fachinformationszzentrum Karlsruhe / TIB - Technische InformationsbibliothekBundesministerium fuer Bildung, Wissenschaft, Forschung und Technologie, Bonn (Germany)DEGerman
Adiposity and cancer risk: new mechanistic insights from epidemiology
Excess body adiposity, commonly expressed as body mass index (BMI), is a risk factor for many common adult cancers. Over the past decade, epidemiological data have shown that adiposity-cancer risk associations are specific for gender, site, geographical population, histological subtype and molecular phenotype. The biological mechanisms underpinning these associations are incompletely understood but need to take account of the specificities observed in epidemiology to better inform future prevention strategies