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BEGIN:VEVENT
UID:news43@chemie.unibas.ch
DTSTAMP;TZID=Europe/Zurich:20190627T124937
DTSTART;TZID=Europe/Zurich:20190130T163000
SUMMARY:Systematic improvement of diffusion Monte Carlo nodal surfaces thro
 ugh multi-determinant trial wavefunctions for molecules and solids (PC)
DESCRIPTION:"In the past decade\, fixed-node diffusion Monte Carlo using a 
 single  determinant Slater-Jastrow trial wavefunction as proven to  system
 atically reproduce (within 0.5-10Kcal/mol) the energies of a wide  range o
 f molecules and solids. While it has been demonstrated for  molecular syst
 ems that the path to chemical accuracy (<1Kcal/mol) can  be realized by im
 proving the nodal surface using for example  multi-determinant trial wavef
 unctions generated with MCSCF or Selected  CI. Reaching the same level of 
 accuracy for large molecules or solids at  the thermodynamic limit has pro
 ven harder due to the exponential  scaling of these wavefunction generatio
 n methods. In this talk\, we will  present multiple methods to generate mu
 lti-Slater determinant trial  wavefunctions and compare their accuracy/cos
 t ratio for various sizes of  molecules and solids."
X-ALT-DESC: &quot\;In the past decade\, fixed-node diffusion Monte Carlo us
 ing a single  determinant Slater-Jastrow trial wavefunction as proven to  
 systematically reproduce (within 0.5-10Kcal/mol) the energies of a wide  r
 ange of molecules and solids. While it has been demonstrated for  molecula
 r systems that the path to chemical accuracy (&lt\;1Kcal/mol) can  be real
 ized by improving the nodal surface using for example  multi-determinant t
 rial wavefunctions generated with MCSCF or Selected  CI. Reaching the same
  level of accuracy for large molecules or solids at  the thermodynamic lim
 it has proven harder due to the exponential  scaling of these wavefunction
  generation methods. In this talk\, we will  present multiple methods to g
 enerate multi-Slater determinant trial  wavefunctions and compare their ac
 curacy/cost ratio for various sizes of  molecules and solids.&quot\;  
DTEND;TZID=Europe/Zurich:20190130T180000
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