Search found 97 matches

by Neil Drummond
Fri Aug 27, 2021 12:17 pm
Forum: Jobs
Topic: Lecturer in Physics (Condensed Matter Theory)
Replies: 0
Views: 951

Lecturer in Physics (Condensed Matter Theory)

Lancaster University, United Kingdom Physics Salary: £36,382 to £40,927 Closing Date: Friday 08 October 2021 Interview Date: Thursday 04 November 2021 Reference: A3509 The Department of Physics seeks to appoint a full-time Lecturer to enhance and complement our thriving activities in theoretical co...
by Neil Drummond
Sat Aug 07, 2021 8:50 pm
Forum: Quantum Monte Carlo
Topic: DMC timestep bias asymptotic
Replies: 17
Views: 45111

Re: DMC timestep bias asymptotic

Dear Vladimir, For configuration-by-configuration DMC (in CASINO at least), the effective time step for any particular configuration that has just moved is tau_eff= p .tau, where p is the configuration-move acceptance probability and tau is the real time step. The mean effective time step tau_EFF=<t...
by Neil Drummond
Wed Apr 14, 2021 2:56 pm
Forum: The CASINO program
Topic: backflow issue when C=0
Replies: 7
Views: 3272

Re: backflow issue when C=0

Dear Vladimir, Thanks very much for this. As you suggest, replacing if(k>1.and.m<N_phi_eN(set))C(n,p+nphi-1*inc_k+1*inc_m)=-real(m,dp) with if(k>1.and.m<N_phi_ee(set))C(n,p+nphi-1*inc_k+1*inc_m)=-real(m,dp) in pbackflow.f90 should be correct. (I've checked with Pablo.) Sorry about the problem. Best ...
by Neil Drummond
Thu Mar 25, 2021 7:49 pm
Forum: Jobs
Topic: Funded PhD studentship for UK students
Replies: 0
Views: 3104

Funded PhD studentship for UK students

PhD Studentship Quantum Monte Carlo Simulation of Charge Carriers in Two-Dimensional Semiconductors Supervisor Dr Neil Drummond (Department of Physics, Lancaster University, Lancaster, UK) Funded PhD Research Project Applications are invited for a fully-funded PhD research studentship held in the C...
by Neil Drummond
Tue Mar 23, 2021 8:59 am
Forum: The CASINO program
Topic: Problem obtaining static structure factor
Replies: 3
Views: 2902

Re: Problem obtaining static structure factor

Dear Ankush, The structure factor plotted by plot_expval is normalised such that the total structure factor S(k) -> 1 as k->oo, where S(k) = sum_a sum_b S_ab(k), where a and b denote spins. Different normalisation conventions are used in the literature (differing by factors of density N/Omega and ce...
by Neil Drummond
Mon Mar 22, 2021 9:30 pm
Forum: The CASINO program
Topic: Problem obtaining static structure factor
Replies: 3
Views: 2902

Re: Problem obtaining static structure factor

Dear Ankush, Thanks for the question. I was wondering if you could clarify what the problem is? I've just tried running a harmonic wire VMC calculation and I can't see any problem with the static structure factor. I calculated the structure factor by setting structure_factor to T in the input file, ...
by Neil Drummond
Sun May 17, 2020 10:35 am
Forum: The CASINO program
Topic: About dtvmc and PCF
Replies: 1
Views: 11247

Re: About dtvmc and PCF

Dear Ankush, Usually the VMC time step is automatically optimised by choosing it such that the VMC move-acceptance probability is 50%. This is the default behaviour, unless you have set opt_dtvmc to 0 in the input file. If you want to check that your VMC time step is OK, check that the overall accep...
by Neil Drummond
Mon May 04, 2020 3:02 pm
Forum: The CASINO program
Topic: Autotest for cutoffs optimization
Replies: 10
Views: 16495

Re: Autotest for cutoffs optimization

Dear Vladimir & Pablo, You're right: I broke gjastrow optimisation in the patch that Pablo indicated. I've just sent a patch fixing the issue to Mike. Thanks very much for pointing out the problem, and I'm very sorry about the inconvenience. The above results of playing around with the pjastrow ...
by Neil Drummond
Sun May 03, 2020 8:22 am
Forum: The CASINO program
Topic: Autotest for cutoffs optimization
Replies: 10
Views: 16495

Re: Autotest for cutoffs optimization

Dear Vladimir,

The form of Jastrow that you are using is essentially the same that I used: the three terms in your Jastrow factor are u (homogeneous electron-electron), chi (electron-nucleus) and f (electron-electron-nucleus).

Best wishes,

Neil.
by Neil Drummond
Sat May 02, 2020 10:22 pm
Forum: The CASINO program
Topic: Autotest for cutoffs optimization
Replies: 10
Views: 16495

Re: Autotest for cutoffs optimization

Dear Both, Optimisation of cutoff lengths has always been challenging and numerically sensitive. These days I tend to fix the cutoff lengths at sensible values rather than attempt to optimise them. In the present case, fixing L_u=10, L_chi=8 and L_f=7 a.u. works OK: VMC #1: E = -24.588(2) ; var = 0....