QUANTUM MONTE CARLO STUDY OF ATOMS AND IONS

No.: F. MRP-3961/11 (MRP/UGC-SERO) dated August 2012, Link No.:3961

First year minor research project report Submitted to the University Grants Commission South-Eastern Regional Office

By

S. Kalaiarasu Department of Physics (DST FIST Sponsored Department)

Ayya Nadar Janaki Ammal College

(Autonomous, Affiliated to Madurai Kamaraj University, Reaccredited (3rd cycle) with A grade (CGPA 3.67) by NAAC and College with Potential for Excellence by UGC) Sivakasi 626 124, Tamil Nadu

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January 2014

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Mr. S.Kalaiarasu M.Sc., M.Phil. Associate Professor of Physics Ayya Nadar Janaki Ammal College (Autonomous) Sivakasi 626 124 India

Phone: +91-4562-254408 (R) +91-4562-254100 (O) Mobile:+91-9442445939 Fax: +91-4562-254970 E-mail: skalaiarasu@gmail.com

Date: To The Joint Secretary University Grants Commission South-Eastern Regional Office

.01.2014

A.P.S.F.C.Building (4th Floor), 5-9-194 PB No.152, Chirag Ali Lane Hyderabad 500 001 Andhra Pradesh
Through The Principal Ayya Nadar Janaki Ammal College Sivakasi 626 124 Tamil Nadu Respected Sir, Sub.: Submission of Annual Report, Utilization certificate, statement of expenditure, etc., for the first year request to release second instalment grant - reg. Ref.: UGC letter No.: F. MRP-3961/11 (MRP/UGC-SERO) dated August 2012

With reference to the above herewith I am submitting the first year report along with the utilization certificate and audited statement of accounts for your kind perusal. The college incurred a total expenditure of Rs. 1,32,649 as against the first instalment grant of Rs. 92,500 received from the commission. I request you sir, to be kind enough to release the second instalment grant at the earliest.

Thanking you, sir

Yours faithfully

( S.KALAIARASU ) Encl.: As above (2 copies)

UNIVERSITY GRANTS COMMISSION SOUTH EASTERN REGIONAL OFFICE HYDERABAD 500 001 Minor Research Project
No.: F. MRP-3961/11 (MRP/UGC-SERO) dated August 2012, Link No.:3961 Title: QUANTUM MONTE CARLO STUDY OF ATOMS AND IONS Utilization certificate Certified that the grant of Rs. 92,500./- (Rupees ninety two thousand five hundred only ) received from the University Grants Commission under the scheme of support for Minor Research Project entitled Quantum Monte Carlo study of atoms and ions vide UGC letter No.: F. MRP3961/11 (MRP/UGC-SERO) dated August 2012 has been fully utilized, the college has spent a total amount of Rs. 1,32,649./-(Rupees one lakh thirty two thousand six hundred and forty nine only), for the purpose for which it was sanctioned and in accordance with the terms and conditions laid down by the University Grants Commission. If as a result of check or audit objection some irregularity is noticed, at a later stage, action will be taken to refund, adjust or regularize the objected amounts. Our college is strictly following the UGC regulation on curbing the menace of ragging in higher educational institutions, 2009.

PRINCIPAL INVESTIGATOR

PRINCIPAL

CHARTERED ACCOUNTANT

UNIVERSITY GRANTS COMMISSION SOUTH EASTERN REGIONAL OFFICE HYDERABAD 500 001
STATEMENT OF EXPENDITURE IN RESPECT OF MINOR RESEARCH PROJECT

1.

Name of the Principal investigator

: S. Kalaiarasu Associate Professor of Physics Ayya Nadar Janki Ammal College Sivakasi

2.

Department and University / College : Department of Physics Ayya Nadar Janaki Ammal College Sivakasi UGC approved No. and date : F. MRP-3961/11 (MRP/UGC-SERO) dated August 2012 (Link No.: 3961) : Quantum Monte Carlo study of atoms and ions : 01.09.2012 : From 01.09.2012 to 31.08.2012 : Up to 31st August, 2013

3.

4. 5. 6. 7.

Title of the Research Project Effective date of starting the project Period of Expenditure Details of expenditure incurred

S. No. 1. 2. 3.

Item Books & Journals Equipment Contingency Total

Amount approved (Rs.) 20,000 1,60,000 5,000 1,85,000

Grant released as first instalment (Rs.) 10,000 80,000 2,500 92,500

Expenditure incurred (Rs.) 11,477 1,19,000 2,172 1,32,649

1. It is certified that a sum of Rs. 1,32,649./-(Rupees one lakh thirty two thousand six hundred and forty nine only) has been utilized as against the grant of Rs. 92,500./- (Rupees ninety two thousand five hundred only) received from the University Grants Commission, South Eastern Regional Office, Hyderabad, under the scheme of support for Minor Research Project entitled Quantum Monte Carlo study of atoms and ions vide UGC letter No.: F. MRP3961/11 (MRP/UGC-SERO) dated August 2012. It is also certified that the grant has been utilized, for the purpose for which it was sanctioned and in accordance with the terms and conditions laid down by the University Grants Commission.

2. If as a result of check or audit objection some irregularity is noticed, at a later stage, action will be taken to refund, adjust or regularize the objected amounts. 3. Our college is strictly following the UGC regulation on curbing the menace of ragging in higher educational institutions, 2009.

PRINCIPAL INVESTIGATOR

PRINCIPAL

CHARTERED ACCOUNTANT

UNIVERSITY GRANTS COMMISSION SOUTH EASTERN REGIONAL OFFICE HYDERABAD 500 001
STATEMENT OF EXPENDITURE INCURRED ON BOOKS & JOURNALS UPTO 31.08.2013

Name of the Principal Investigator: S. Kalaiarasu

S. No.

Date

Particulars Cost of book purchased from Sri Eswar Enterprises, Chennai. Cost of book purchased from Sri Eswar Enterprises, Chennai. Total

Bill No. / Voucher No. EE/2012/CRB/928

Amount (Rs.) 6,327

1.

08.12.2012

2.

13.12.2012

EE/2012/CRB/960

5,150 11,477

Certified that the above expenditure is in accordance with the UGC norms for Minor Research Project.

PRINCIPAL INVESTIGATOR

PRINCIPAL

UNIVERSITY GRANTS COMMISSION SOUTH EASTERN REGIONAL OFFICE HYDERABAD 500 001
STATEMENT OF EXPENDITURE INCURRED ON EQUIPMENTS UPTO 31.08.2013

Name of the Principal Investigator: S. Kalaiarasu

S. No.

Date

Particulars Cost of IBM Server, Monitor,

Bill No. / Voucher No.

Amount (Rs.)

1.

29.06.2013

Keyboard and Mouse purchased from Sun Vin Computers, Madurai Total

1651

1,19,000

1,19,000

Certified that the above expenditure is in accordance with the UGC norms for Minor Research Project.

PRINCIPAL INVESTIGATOR

PRINCIPAL

UNIVERSITY GRANTS COMMISSION SOUTH EASTERN REGIONAL OFFICE HYDERABAD 500 001
STATEMENT OF EXPENDITURE INCURRED ON CONTINGENCY UPTO 31.08.2013

Name of the Principal Investigator: S. Kalaiarasu

S. No.

Date

Particulars Cost of printout and spiral binding done in

Bill No. / Voucher No.

Amount (Rs.)

1.

27.06.2013

Dharshini Photostat copy center, ANJA College, Sivakasi

2087

200

2.

02.07.2013

Cost of notebooks purchased from Students cooperative stores Ltd., ANJA College, Sivakasi Cost of printout and spiral binding done in

7916

42

3.

23.07.2013

Dharshini Photostat copy center, ANJA College, Sivakasi

2135

240

4.

25.07.2013

Cost of printout done in Dharshini Photostat copy center, ANJA College, Sivakasi Cost of Digisol USB adapter purchased from Elco Systems, Sivakasi Cost of staplers, files, and punch purchased from S.P.K.C Stationery shop, Sivakasi Total

2147

550

5.

30.07.2013

192

800

6.

30.07.2013

99307

340 2172

Certified that the above expenditure is in accordance with the UGC norms for Minor Research Project.

PRINCIPAL INVESTIGATOR

PRINCIPAL

UNIVERSITY GRANTS COMMISSION SOUTH EASTERN REGIONAL OFFICE HYDERABAD 500 001
Annual report of the work done on the Minor Research project from 01.09.2013 to 31.08.2013

1. Project report No. 2. UCG Reference No.

: 01-First year : F. MRP-3961/11 (MRP/UGCSERO) dated August 2012, Link No.:3961 : 01.09.2012 to 31.08.2013 : Quantum Monte Carlo study of atoms and ions : S. Kalaiarasu : Department of Physics Ayya Nadar Janaki Ammal College, Sivakasi : 01.09.2012

3. Period of report 4. Title of the research project

5.(a) Name of the Principal Investigator (b) Department and University / College where work has progressed

6. Effective date of starting of the project

7. Grant approved and expenditure incurred during the period of the report: a. Total amount approved b. Grant released so for c. Total expenditure d. Report of the work done i. Brief objective of the project. Application of variational Monte Carlo and diffusion Monte Carlo methods for the calculation of ground state energies of simple atoms and their ions. ii. Work done so far. One of the distributions of Linux, Fedora 20 has been installed on the high performance server and all other software necessary for the compilation of CASINO were installed. The main software to do Quantum Monte Carlo calculations, CASINO, installed and tested with simple systems. Software QUANTUM-ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) is installed to produce trail wave functions for the CASINO program. : Rs.1,85,000 : Rs.92,500 : Rs.1,32,649 : Appendix A

Variational Monte Carlo calculations were done on simple atoms. iii. Has the progress been according to the original plan of work and towards achieving the objective, if not, state reasons. Yes, work progress is according to the original plan. iv. Please indicate the difficulties, if any, experienced in implementing the project. Unfortunately the Cambridge University CASINO program requires input from another program such as a Hartree-Fock, Density Functional Theory, or multi-determinant quantum chemistry methods to define a trial wave function which has to be used in the CASINO. Therefore QUANTUM-ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) is used to produce trail wave functions. v. Please indicate the approximate time by which it is likely to be completed. The project will be completed in May 2014. vi. Any other information which would help in evaluation of work done on the project. Nil

PRINCIPAL INVESTIGATOR

PRINCIPAL

APPENDIX A

UNIVERSITY GRANTS COMMISSION SOUTH EASTERN REGIONAL OFFICE HYDERABAD 500 001
Annual report of the work done on the Minor Research project from 01.09.2013 to 31.08.2013 Title of the Research Project: Quantum Monte Carlo study of atoms and ions Introduction The goal of this project is to apply the Variational Monte Carlo (VMC) method to find the ground state energy of atoms and ions. The programs available for doing VMC calculations are mostly executable in Linux environment. Out of many Linux distributions, the Fedora developed and maintained by a Red Hat-sponsored community is chosen for this project. As far as the software package for doing Monte Carlo calculations is concerned it is decided to use CASINO, developed and maintained by the Theory of Condensed Matter group in the Cambridge University physics department. LINUX FEDORA

With considerable difficulty the operating system Fedora 20 is installed on the purchased IBM server. The required software to compile CASIO also installed. After the installation of operating system and the software, the source code of CASINO compiled, linked and executed successfully. For parallel operation of CASINO the required software Open MPI/ OpenMP has been installed and the parallel version of CASINO also compiled, linked and executed successfully. The serial and parallel versions are used to obtain ground state energies of simple systems and checked for accuracy with standard results.

Cambridge University CASINO Program

Unfortunately the first hurdle to doing research with CASINO is to generate a trail wave function, using a Density Functional Theory (DFT) or Hartree-Fock (HF) calculation. Out of many programs available to do DFT or HF calculations, the QUANTUM-ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization), the plane wave DFT package developed and maintained by Quantum ESPRESSO Foundation is considered to generate the trail wave functions. Considerable difficulty is experienced in producing wave functions using the above program for the use of CASINO.

Variational Monte Carlo method

The wave functions for simple systems are supplied with the CASINO package, using these wave functions the ground state energy of atoms are calculated and are given in Table 1. all energies are in atomic units. % CE a 100 98 52 56 53 62 81 78

S. No. 1. 2. 3. 4. 5. 6. 7. 8. 9.
a -

System He Li Be B C N O F Ne

HF -2.8617 -7.4327 -14.5730 -24.5291 -37.6886 -54.4009 -74.8094 -99.4093 -128.5471

VMC -2.9043(7) -7.477(2) -14.622(5) -37.776(7) -54.50(1) -74.97(1) -99.67(2) -128.85(2)

E-ref -2.9037 -7.4781 -14.6673 -24.6539 --37.8451 -54.5895 -75.0673 -99.7313 -128.9370

% CE (correlation energy) is the difference between the HF and VMC energies relative to the difference between the HF and the reference energy E-ref. Table 1: HF energies, VMC energies, the reference energy E-ref, and the percentage of correlation energy recovered at the VMC level. From the results it is observed that on an average 73% of correlation energy is recovered using VMC method for simple atoms. The work is under progress to produce wave functions using DFT package to do further calculations using CASINO.

PRINCIPAL INVESTIGATOR