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 : 14 .07.2011 To Joint Secretary UGC: South-Eastern Regional Office

PB No.152, A.P.S.F.C.Building-IVth Floor -5-9-194 Chirag Ali Lane, Hyderabad - 500001 (A.P.)
Through The Principal Ayya Nadar Janaki Ammal College (Autonomous, reaccredited with A+ grade by NAAC & College with Potential for Excellence) Sivakasi 626 124 Tamil Nadu Respected Sir, Sub. : Submission of UGC Minor Research Project for financial assistance Reg. I am herewith submitted three copies of my UGC Minor Research Project proposal entitled Quantum Monte Carlo Study of Atoms and Ions through the Principal of our college. I wish to inform that the department of Physics is offering M.Phil. and Ph.D. programmes and it is a DST-FIST sponsored Department. Our college is an Autonomous institution and reaccredited with A+ grade by NAAC. Our college has also been selected as one of the colleges under College with Potential for Excellence. I request you sir to be kind enough to consider this project proposal favorably for financial assistance. Thanking you, sir

Yours faithfully

( S.KALAIARASU ) Encl. : As above

QUANTUM MONTE CARLO STUDY OF ATOMS AND IONS

A Minor Research Project Proposal Submitted for Financial assistance 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, reaccredited with A+grade by NAAC and College with Potential for Excellence) Sivakasi 626 124, Tamil Nadu ___________________ July 2011
___________________

PROPOSAL FOR THE FINANCIAL ASSISTANCE UNDER MINOR RESEARCH PROJECT PART A 1. Board Subject 2. Area of Specialization 3. Duration 4. Principal Investigator i. Name ii. Sex: M/F iii. Data of Birth iv. Category: (GEN/SC/ST/OBC) v. Qualification vi. Designation vii. Address Office : S. Kalaiarasu : M : 03.06.1961 : OBC : M.Sc., M.Phil. : Associate Professor of Physics : : S. Kalaiarasu Department of Physics (DST-FIST Sponsored Department) Ayya Nadar Janaki Ammal College (Autonomous, reaccredited with A+ grade by NAAC and College with Potential for Excellence) Sivakasi 626 124, Tamil Nadu Phone : 04562 254100 Fax : 04562 254970 : 1/196 Guru Colony, Sivakasi(West) 626 124. Virudhunagar (Dist.) Tamil Nadu Phone : 04562 254208 Mobile : 9442445939 : Physics : Quantum Monte Carlo Simulation : Two Years

Residence

E-mail 5. Co-investigator(s) (i) Name

: skalaiarasu@gmail.com : Nil : -

(ii) Sex: M/F (iii) Data of Birth (iv) Category: (GEN/SC/ST/OBC) (v) Qualification (vi) Designation (vii) Address Office Residence 6. Name of the institution where the project will be undertaken (a) Department

: : : : : : : : :

: Department of Physics (DST-FIST Sponsored) : Ayya Nadar Janaki Ammal College (Autonomous, reaccredited with A+ grade by NAAC and College with Potential for Excellence) Affiliated to Madurai Kamaraj University Madurai 626 021. Tamil Nadu.

(b) College / University (Please mention the name of affiliating University )

(c) Whether the institute is located in rural/backward area) 7. Whether the College/University is approved under Section 2(f) and Section 12(B) of the UGC Act? Yes/No 8. Teaching and Research Experience of Principal Investigator (a) Teaching experience

: Yes. Rural area.

Yes.

: UG 26 Years. : PG 26 Years. : Two Years. : Not applicable.

(b) Research experience (c) Whether the project has been approved by the university for the doctoral degree? If so , please indicate i. Date of Registration

ii. Name and designation of the supervisor approved by the university iii. Name of the University where registred (d) In case the teacher holds a doctoral degree i. Title of the Thesis ii. Year of award of Doctoral Degree iii. Name of the University (e) Publication Papers

: Not applicable.

: :

: :

Published Accepted Communicated Published Accepted Communicated : Vide Annexure I

: 2. : Nil. : Nil. : Nil. : Nil. : Nil.

Books

List of papers and books published and/or accepted during last five years is enclosed

PART - B Proposed Research Work 9. (i) Project Title: Quantum Monte Carlo Study of Atoms and Ions.

(ii). Introduction

At the macroscopic level materials are stochastic in nature, therefore a stochastic method may be the right choice to describe nature at the microscopic level. Even though quantum theory is able to give equations, the difficulty arises from the complexity of equations, as Dirc1 aptly write it as much too complicated to the solvable. The difficulty arises due to the electron-electron interaction terms, which makes it impossible to separate the equation describing the many-electron system into many one electron problems. The great advantage of Monte Carlo methods for obtaining quantum expectation values is that wave functions of great functional complexity can be treated since analytical integration is not being done.

Origin of the research problem

In the case of a few simple systems, the Schrdinger equation may be solved analytically to describe the phenomenon of a quantum particle. For real systems, the

behavior of quantum particles are so complex that numerical techniques are to be used in order to solve the Schrdinger equation and obtain the eigenfunctions and eigenvalues. The Monte Carlo method makes use of an initial probability distribution to estimate the ground state energy of the quantum particle. The exact minimum energy of the quantum particle is found by varying the trial wave function. In particular, explicitly correlated wave functions can be used to find upper bounds to the ground state energy. The ground state energy can be improved using diffusion Monte Carlo calculation by using variational wave functions as guiding functions. Interdisciplinary relevance

Quantum Monte Carlo methods were successfully used in quantum chemistry calculations 2-4. Review of Research and Development in the subject

The term Monte Carlo was coined by Metropolis5 in the description of diffusion of neutrons in a fissionable material. The integral of a function was first evaluated using the so

called Metropolis algorithm6 by accumulating the average of a function over the points of a random walk through configuration space. This work provided the base from which modern variational and diffusion quantum Monte Carlo methods have developed.

International Status Since the development of Monte Carlo algorithm many authors7-11 have done Monte Carlo calculations and obtained results that have good agreement with experimental values. Recently Seth et al.12 reported the ground state energies of the first row atoms Li-Ne and their singly positively charged ions. They used multideterminant-Jastrow-backflow trail wave functions and recovered more than 98% of the correlation energy at the variational Monte Carlo level and more than 99% of the correlation energy at the diffusion Monte Carlo level for both atoms and ions.

National status

At the national level, surprisingly no quantum Monte Carlo calculations were performed even on simple systems even though, we have enough computing facility at many research and teaching institutions.

Significance of the study

As pointed out by Seth et al. quantum Monte Carlo methods can yield highly accurate energies for correlated quantum systems. Quantum Monte Carlo calculations based on many-body wave functions are considerably more accurate than density functional theory methods, and their accuracy rivals that of the most sophisticated quantum chemistry methods.

(iii)

Objectives

It is proposed to apply variational Monte Carlo and diffusion Monte Carlo methods for calculating the ground state energies of simple atoms and their singly positively charged ions. The choice of the wave function is a multi-determinant expansion to describe static correlation, a jastrow factor to capture dynamic correlation, and a backflow transformation for the variation of the nodal surface.

(iv)

Methodology

The variational Monte Carlo method is very simple. The energy is calculated as the expectation value of the Hamiltonian with an approximate many body trial wave function. The metropolis algorithm can be employed for random walk. In the diffusion Monte Carlo method, the distribution of walkers is governed by the ground state wave function obtained from the variational Monte Carlo method. A short time approximation is used to carry out the random walk. After performing a set of calculations over a range of time steps for each atom, the energy is extrapolated to zero time step in such a way that exact Greens function is recovered. Variational Monte Carlo and diffusion Monte Carlo calculations were performed on simple systems by writing programs for simple wave functions13. A number of computer codes are currently available for performing Quantum Monte Carlo calculations on atoms and ions14. It is planned to use CASINO package15, the one developed by the theory of

condensed matter group, Cavendish laboratory, Cambridge, U.K. The required permission and the package have been obtained already from the developers.

(v)

Year wise Plan of work and targets to be achieved.

Like all the available Quantum Monte Carlo packages, the CASINO package is to be compiled on a system running on Linux. After checking the package with the well known and simple idealized systems for the reliability of the results other calculations can be carried out. After the literature survey of various wave functions and optimization methods that can be used for atoms and ions, a suitable one must be selected to use for few atoms and ions. The results produced by the selected wave functions must be reviewed and necessary modifications to be carried out to improve the accuracy of the results. Initially it is proposed to use only the variational Monte Carlo method to obtain eigenvalues and eigenfunctions. The obtained conclusions from the simulations will be communicated to the journals for publication. In the second year, using the trial wave functions obtained by the variational Monte Carlo method and within the fixed mode approximation it is proposed to employ diffusion Monte Carlo method to obtain energies and wave functions of the systems already studied by the variational Monte Carlo calculations. It is expected to obtain more than 99% of the correlation energies with high performance computing workstations and the CASINO package. (vi) Details of collaboration , if any intended: Nil.

REFERENCES

1. P.A.M. Dirac, Proc. R. Soc. London, Ser. A 123, 714 (1929). 2. B.L. Hammond, W.A. Lester, Jr. and P.J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry (Word Scientific, Signapore, 1994). 3. A. Ma, N. Drummond, M. D. Towler and R. J. Needs, Phys. Rev. E 71, 066704 (2005. 4. D. Bressanini and G. Moresi, J. Chem. Phys. 129. 054103 (2008). 5. N. Metropolis and S.M. Ulam, J. Am. Stat. Assoc. 44, 247 (1949). 6. N. Metropolis, A.W. Rosonbluth, M.N. Rosonbluth, and E. Teller, J. Chem. Phys. 21, 1087 (1953). 7. K. E. Schmitt and J. W. Moskowitz, J. Chem. Phys. 93, 4172 (1990). 8. C. J. Umrigar, M. P. Nightingale and K. J. Runge, J. Chem. Phys. 99, 2865 (1993). 9. W. M. C. Foulkes, L. Mitas, R. J. Needs and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001). 10. S. Jocobi and R. Baer, J. Chem. Phys. 120, 43 (2004). 11. E. Buendia, F. J. Galvez, P. Maldonado and A. Sarsa, J. Chem. Phys. 131, 044115 (2007). 12. P. Seth, P. Lopez Rios and R. J. Needs, J. Chem. Phys. 134, 084105 (2011). 13. A. Anathanayaki, S. Kalaiarasu and M. Alagar, ANJAC J. Sci. 7, 19 (2008). 14. www.qmcwiki.org/index.php/Research.resources 15. R. J. Needs, M. D. Towler, N. D. Drummond and P. Lopez Rios, J. Phys.: Condens. Matter, 22, 023201 (2010).

10. Financial Assistance required

Item i. Books and Journals ii. Equipment, if needed (please enclose quotations) iii. Field work and travel iv. Chemicals and glassware v. Contingency (including special needs) Total : : : : : :

Estimated Expenditure 30000 160000

5000 195000

A statement giving the details for the financial assistance sought for the proposal has been enclosed. Vide Annexure II 11.
Whether the Teacher has received support for the research project from the UGC under major and minor schemes of support for research or from any agency ? If so please indicate Name of the Agency from which the assistance was approved Sanction Letter No. and date under which the assistance was approved. Amount approved and utilized Title of the Project for which the assistance was approved. In case the project was completed, whether the work on the project has been published If the candidate was working for the Doctorial degree, whether the thesis was submitted and accepted by the university for the award of degree If the Project has not been completed, please state the reason

No

i. ii. iii. iv. v. vi.

: : : : : :

vii.

12.a.

Details of the Project / Scheme completed or on-going with the Principal Investigator. Year Completed Total Rs. Equipment / Infrastructural facilities obtained

Name of the Funding Agency

Started

10

(b).

Institutional / Departmental facilities available for the proposed work

: Necessary basic infrastructural facilities are available in the Department / College to carryout this project

Other Infrastructure facilities: Other infrastructural facilities like furniture, building, water, power, laboratory, etc. are available

13.

Any other information which the investigator may like to give in support of this proposal, which may be helpful in evaluating. CERTIFICATE

To certify that

a) The University / College is approved under section 2(f) and 12(B) of the UGC Act and is fit to receive the grants from the UGC. b) General physical facilities, such as furniture / space etc., are available in the Department / College. c) I / We shall abide by the rules governing the scheme incase assistance is provided to me / us from the UGC for the above project. d) I / We shall complete the project within the stipulated period. If I / We fail to do so and if the UGC is not satisfied with the progress of the research project, the commission may terminate the project immediately and ask for the refund of the amount receive by me / us. e) The above research project is not funded by any other agency.

Name and Signature :

a.

Principal Investigator

: (Mr. S.KALAIARASU)

b.

Principal (Signature with seal)

: PRINCIPAL

11

Annexure I

List of Publications

1. A. Anathanayaki, S. Kalaiarasu and M. Alagar, Ground state of beryllium by variational monte carlo method A trial, ANJAC Journal of Sciences, Vol. 7, No. 2, 19 (2008). 2. C. Ambika, B. Sundaresan and S. Kalaiarasu, Simulation of polymer using non reversal random walk and estimation of mean square end-to-end distance, ANJAC Journal of Sciences, Vol. 8, No. 1, 27 (2009).

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Annexure II

Statement of details for the financial assistance sought for the proposal

Item i. Books and Journals ii. High Performance Computing workstation Online UPS (1000VA Capacity) 150AH Battery(3x12V) v. Contingency (including special needs) Total : : : : : :

Estimated Expenditure 30000 115000 15000 30000 5000 195000

Justification for the proposed budget: Books and Journals: The Quantum Monte Carlo simulation is totally a new topic even at the research level, therefore only very few books are available in the library. Purchasing of books and monographs is essential for the understanding of the topic and to carry out the research. For this purpose the grant may be utilized. Workstation: The intrinsically parallel nature of Quantum Monte Carlo algorithm makes them well suited for taking advantage of the computing power offered by modern massively parallel machines. When parallel machines are not available one can use at least a High Performance Computing workstation to simulate reasonably complex systems. Globally the availability of petascale computers (1015 flops) enhances the suitability of the Quantum Monte Carlo methods even to simulate bulk materials. Therefore the grant may be utilized to purchase a High Performance Computing workstation. Online UPS: To run a Quantum Monte Carlo simulation without interruption in our erratic power supply environment it is essential to have at least a three hour back up. Therefore this grant can be used to purchase an online UPS with at least a three hour back up.

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